compound_id,database,atom_bag,inchi,majorMSpH7,nHs,pKas,smiles_pH7,zs
C00001,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/H2O/h1H2,0,[2],[],O,[0]
C00002,KEGG,"{u'e-': 260, u'C': 10, u'H': 13, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[12.6, 7.42, 5.0, 3.29, 2.53, 0.9]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00003,KEGG,"{u'e-': 344, u'C': 21, u'H': 26, u'O': 14, u'N': 7, u'P': 2}","InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1",3,"[23, 24, 25, 26, 27, 28, 29]","[12.7, 11.94, 11.38, 5.0, 3.26, 1.86]",NC(=O)c1c[n+](ccc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00004,KEGG,"{u'e-': 346, u'C': 21, u'H': 27, u'O': 14, u'N': 7, u'P': 2}","InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2",2,"[25, 26, 27, 28, 29, 30]","[12.9, 12.28, 5.0, 3.26, 1.86]",NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C00005,KEGG,"{u'e-': 386, u'C': 21, u'H': 26, u'O': 17, u'N': 7, u'P': 3}","InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2",1,"[25, 26, 27, 28, 29, 30, 31]","[12.75, 5.79, 4.92, 3.26, 1.88, 0.66]",NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C00006,KEGG,"{u'e-': 384, u'C': 21, u'H': 25, u'O': 17, u'N': 7, u'P': 3}","InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1",1,"[24, 25, 26, 27, 28, 29, 30]","[11.66, 5.79, 4.92, 3.26, 1.88, 0.66]",NC(=O)c1c[n+](ccc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00007,KEGG,"{u'e-': 16, u'O': 2}",InChI=1S/O2/c1-2,0,[0],[],O=O,[0]
C00008,KEGG,"{u'e-': 220, u'C': 10, u'H': 13, u'O': 10, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",3,"[10, 11, 12, 13, 14, 15, 16]","[13.98, 12.46, 7.42, 4.99, 3.2, 1.77]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00009,KEGG,"{u'e-': 50, u'H': 1, u'O': 4, u'P': 1}","InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)",1,"[0, 1, 2, 3]","[12.9, 6.95, 1.8]",OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00010,KEGG,"{u'e-': 400, u'C': 21, u'H': 32, u'O': 16, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1",1,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[10.11, 6.25, 5.69, 4.93, 3.86, 3.14, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCS,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00011,KEGG,"{u'e-': 22, u'C': 1, u'O': 2}",InChI=1S/CO2/c2-1-3,0,[0],[],O=C=O,[0]
C00012,KEGG,{},,0,[0],[],,[0]
C00013,KEGG,"{u'e-': 90, u'H': 1, u'O': 7, u'P': 2}","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)",1,"[0, 1, 2, 3, 4]","[7.96, 6.9, 3.06, 1.7]",OP(=O)([O-])OP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C00014,KEGG,"{u'e-': 10, u'H': 4, u'N': 1}",InChI=1S/H3N/h1H3,1,"[3, 4]",[8.86],[NH4+],"[0, 1]"
C00015,KEGG,"{u'e-': 208, u'C': 9, u'H': 12, u'O': 12, u'N': 2, u'P': 2}","InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",3,"[9, 10, 11, 12, 13, 14]","[12.56, 7.82, 7.2, 3.21, 1.77]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1ccc(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C00016,KEGG,"{u'e-': 408, u'C': 27, u'H': 30, u'O': 15, u'N': 9, u'P': 2}","InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",2,"[28, 29, 30, 31, 32, 33, 34]","[13.98, 12.46, 5.11, 4.37, 3.24, 1.86]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)c1nc(=O)[n-]c(=O)c1n2,"[-5, -4, -3, -2, -1, 0, 1]"
C00017,KEGG,{},,0,[0],[],,[0]
C00018,KEGG,"{u'e-': 128, u'C': 8, u'H': 8, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",1,"[7, 8, 9, 10, 11]","[8.0, 6.69, 4.11, 1.68]",Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O,"[-3, -2, -1, 0, 1]"
C00019,KEGG,"{u'e-': 210, u'C': 15, u'H': 23, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1",3,"[20, 21, 22, 23, 24, 25]","[13.95, 12.44, 9.41, 4.99, 1.71]",C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-2, -1, 0, 1, 2, 3]"
C00020,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[13.98, 12.46, 6.27, 4.97, 1.22]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C00021,KEGG,"{u'e-': 202, u'C': 14, u'H': 20, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",2,"[18, 19, 20, 21, 22]","[12.47, 9.5, 4.99, 1.81]",Nc1c2ncn([C@@H]3O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1, 2]"
C00022,KEGG,"{u'e-': 46, u'H': 3, u'C': 3, u'O': 3}","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",0,"[3, 4]",[2.93],CC(=O)C(=O)[O-],"[-1, 0]"
C00023,KEGG,"{u'e-': 26, u'Fe': 1}",InChI=1S/Fe,0,[0],[],[Fe],[0]
C00024,KEGG,"{u'e-': 422, u'C': 23, u'H': 34, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18?,22-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.17, 5.61, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00025,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",1,"[7, 8, 9, 10]","[9.54, 4.27, 1.88]",[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00026,KEGG,"{u'e-': 76, u'H': 4, u'C': 5, u'O': 5}","InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",0,"[4, 5, 6]","[3.87, 2.66]",[O-]C(=O)CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C00027,KEGG,"{u'e-': 18, u'H': 2, u'O': 2}",InChI=1S/H2O2/c1-2/h1-2H,1,"[1, 2]",[11.52],OO,"[-1, 0]"
C00028,KEGG,{},,0,[0],[],,[0]
C00029,KEGG,"{u'e-': 294, u'C': 15, u'H': 22, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24]","[13.24, 12.63, 12.05, 7.59, 3.18, 1.73]",OC[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00030,KEGG,{},,0,[0],[],,[0]
C00031,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00032,KEGG,"{u'e-': 298, u'H': 32, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",0,"[32, 33, 34, 35, 36]","[4.94, 4.4, 3.99, 3.52]",CC1=C(CCC(=O)[O-])C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3C)CCC(=O)[O-])c(C=C)c1C,"[-2, -1, 0, 1, 2]"
C00033,KEGG,"{u'e-': 32, u'H': 3, u'C': 2, u'O': 2}","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",0,"[3, 4]",[4.54],CC(=O)[O-],"[-1, 0]"
C00034,KEGG,"{u'e-': 25, u'Mn': 1}",InChI=1S/Mn,0,[0],[],[Mn],[0]
C00035,KEGG,"{u'e-': 228, u'C': 10, u'H': 13, u'O': 11, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",3,"[10, 11, 12, 13, 14, 15, 16, 17, 18]","[13.98, 12.46, 7.44, 6.11, 4.94, 3.2, 1.78, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00036,KEGG,"{u'e-': 68, u'H': 2, u'C': 4, u'O': 5}","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",0,"[2, 3, 4]","[3.58, 2.41]",[O-]C(=O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C00037,KEGG,"{u'e-': 40, u'H': 5, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",1,"[4, 5, 6]","[9.24, 2.31]",[NH3+]CC(=O)[O-],"[-1, 0, 1]"
C00038,KEGG,"{u'e-': 28, u'Zn': 1}",InChI=1S/Zn/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Zn+2],"[2, 3, 4, 5, 6]"
C00039,KEGG,{},,0,[0],[],,[0]
C00040,KEGG,{},,0,[0],[],,[0]
C00041,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",1,"[6, 7, 8]","[9.48, 2.47]",C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00042,KEGG,"{u'e-': 62, u'H': 4, u'C': 4, u'O': 4}","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",0,"[4, 5, 6]","[5.69, 3.55]",[O-]C(=O)CCC(=O)[O-],"[-2, -1, 0]"
C00043,KEGG,"{u'e-': 316, u'C': 17, u'H': 25, u'O': 17, u'N': 3, u'P': 2}","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.91, 13.04, 12.4, 7.59, 5.66, 3.18, 1.73]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C00044,KEGG,"{u'e-': 268, u'C': 10, u'H': 13, u'O': 14, u'N': 5, u'P': 3}","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17, 18, 19]","[12.6, 7.44, 6.11, 4.94, 3.29, 2.53, 0.97, 0.12]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00045,KEGG,{},,0,[0],[],,[0]
C00046,KEGG,{},,0,[0],[],,[0]
C00047,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",2,"[13, 14, 15, 16]","[10.29, 9.44, 2.74]",[NH3+]CCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00048,KEGG,"{u'e-': 38, u'H': 1, u'C': 2, u'O': 3}","InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",0,"[1, 2]",[2.61],[O-]C(=O)C=O,"[-1, 0]"
C00049,KEGG,"{u'e-': 70, u'H': 6, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",1,"[5, 6, 7, 8]","[9.61, 5.11, 1.7]",[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00050,KEGG,{},,0,[0],[],,[0]
C00051,KEGG,"{u'e-': 162, u'C': 10, u'H': 16, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20, 21]","[10.2, 9.43, 5.72, 4.28, 3.4, 2.01, 1.43]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C00052,KEGG,"{u'e-': 294, u'C': 15, u'H': 22, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24]","[13.24, 12.63, 12.05, 7.59, 3.18, 1.73]",OC[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00053,KEGG,"{u'e-': 260, u'C': 10, u'H': 11, u'O': 13, u'N': 5, u'P': 2, u'S': 1}","InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13, 14, 15]","[12.61, 5.94, 4.94, 2.64, 0.86]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0]"
C00054,KEGG,"{u'e-': 220, u'C': 10, u'H': 11, u'O': 10, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13, 14, 15, 16]","[12.61, 6.43, 5.79, 4.92, 1.38, 0.7]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00055,KEGG,"{u'e-': 168, u'C': 9, u'H': 12, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",1,"[11, 12, 13, 14, 15, 16]","[12.57, 6.45, 5.69, 2.56, 1.21]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C00058,KEGG,"{u'e-': 24, u'H': 1, u'C': 1, u'O': 2}","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",0,"[1, 2]",[4.27],[O-]C=O,"[-1, 0]"
C00059,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C00060,KEGG,{},,0,[0],[],,[0]
C00061,KEGG,"{u'e-': 238, u'C': 17, u'H': 19, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",1,"[18, 19, 20, 21, 22]","[12.91, 6.52, 4.45, 1.49]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c1nc(=O)[nH]c(=O)c1n2,"[-3, -2, -1, 0, 1]"
C00062,KEGG,"{u'e-': 94, u'H': 15, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",2,"[13, 14, 15, 16]","[12.41, 9.12, 2.41]",NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00063,KEGG,"{u'e-': 248, u'C': 9, u'H': 13, u'O': 14, u'N': 3, u'P': 3}","InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17, 18]","[12.57, 7.43, 5.9, 3.37, 2.76, 2.24, 0.89]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00064,KEGG,"{u'e-': 78, u'H': 10, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",2,"[8, 9, 10, 11]","[13.07, 9.53, 2.07]",NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C00065,KEGG,"{u'e-': 56, u'H': 7, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",1,"[6, 7, 8]","[8.93, 2.03]",[NH3+][C@@H](CO)C(=O)[O-],"[-1, 0, 1]"
C00066,KEGG,{},,0,[0],[],,[0]
C00067,KEGG,"{u'e-': 16, u'H': 2, u'C': 1, u'O': 1}",InChI=1S/CH2O/c1-2/h1H2,0,[2],[],C=O,[0]
C00068,KEGG,"{u'e-': 220, u'C': 12, u'H': 17, u'O': 7, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1",2,"[15, 16, 17, 18, 19, 20, 21]","[11.59, 7.45, 6.21, 3.39, 2.76, 1.75]",Cc1c(CCOP(=O)([O-])OP(=O)(O)[O-])sc[n+]1Cc1cnc(C)nc1N,"[-3, -2, -1, 0, 1, 2, 3]"
C00069,KEGG,{},,0,[0],[],,[0]
C00070,KEGG,"{u'e-': 29, u'Cu': 1}",InChI=1S/Cu,0,[0],[],[Cu],[0]
C00071,KEGG,{},,0,[0],[],,[0]
C00072,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",2,"[5, 6, 7, 8]","[13.65, 11.2, 4.36]",OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])O,"[-3, -2, -1, 0]"
C00073,KEGG,"{u'e-': 80, u'C': 5, u'H': 11, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",1,"[10, 11, 12]","[9.5, 2.53]",CSCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00074,KEGG,"{u'e-': 86, u'H': 2, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",0,"[2, 3, 4, 5]","[6.02, 3.55, 0.76]",[O-]C(=O)C(=C)OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00075,KEGG,"{u'e-': 248, u'C': 9, u'H': 12, u'O': 15, u'N': 2, u'P': 3}","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15]","[12.56, 7.81, 7.2, 3.3, 2.53, 0.9]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00076,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca/q+2,0,[0],[],[Ca++],[2]
C00077,KEGG,"{u'e-': 72, u'H': 13, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",2,"[11, 12, 13, 14]","[10.29, 9.44, 2.67]",[NH3+]CCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00078,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",1,"[11, 12, 13]","[9.4, 2.54]",[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C00079,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",1,"[10, 11, 12]","[9.45, 2.47]",[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C00080,KEGG,{u'H': 1},InChI=1S/p+1,0,[0],[],,[0]
C00081,KEGG,"{u'e-': 260, u'C': 10, u'H': 12, u'O': 14, u'N': 4, u'P': 3}","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15]","[12.65, 11.63, 7.42, 3.3, 2.53, 0.93]",O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00082,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",2,"[9, 10, 11, 12]","[9.79, 9.19, 2.0]",[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C00083,KEGG,"{u'e-': 444, u'C': 24, u'H': 33, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[6.12, 5.55, 4.91, 4.03, 3.55, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00084,KEGG,"{u'e-': 24, u'H': 4, u'C': 2, u'O': 1}","InChI=1S/C2H4O/c1-2-3/h2H,1H3",0,[4],[],CC=O,[0]
C00085,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.99, 12.73, 10.28, 6.25, 1.22]",OCC1(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00086,KEGG,"{u'e-': 32, u'H': 4, u'C': 1, u'O': 1, u'N': 2}","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",0,"[4, 5]",[0.55],NC(=O)N,"[0, 1]"
C00087,KEGG,"{u'e-': 16, u'S': 1}",InChI=1/S,0,[0],[],S,[0]
C00088,KEGG,"{u'e-': 24, u'H': 1, u'O': 2, u'N': 1}","InChI=1S/HNO2/c2-1-3/h(H,2,3)",0,[1],[],ON=O,[0]
C00089,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.94, 13.51, 13.04, 12.39, 11.84]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00090,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",2,"[4, 5, 6]","[12.79, 9.34]",Oc1ccccc1O,"[-2, -1, 0]"
C00091,KEGG,"{u'e-': 452, u'C': 25, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.92, 4.05, 3.56, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00092,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00093,KEGG,"{u'e-': 90, u'H': 7, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1",1,"[6, 7, 8, 9]","[13.66, 6.53, 1.51]",OC[C@@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00094,KEGG,"{u'e-': 42, u'H': 1, u'S': 1, u'O': 3}","InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)",1,"[0, 1, 2]","[7.3, 1.7]",OS(=O)[O-],"[-2, -1, 0]"
C00095,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.91, 12.73, 10.28]",OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00096,KEGG,"{u'e-': 314, u'C': 16, u'H': 23, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00097,KEGG,"{u'e-': 64, u'C': 3, u'H': 7, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",2,"[5, 6, 7, 8]","[10.17, 9.05, 2.35]",[NH3+][C@@H](CS)C(=O)[O-],"[-2, -1, 0, 1]"
C00098,KEGG,{},,0,[0],[],,[0]
C00099,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",1,"[6, 7, 8]","[10.31, 4.08]",[NH3+]CCC(=O)[O-],"[-1, 0, 1]"
C00100,KEGG,"{u'e-': 430, u'C': 24, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.44, 5.81, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00101,KEGG,"{u'e-': 234, u'H': 21, u'C': 19, u'O': 6, u'N': 7}","InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1",0,"[21, 22, 23, 24, 25]","[6.98, 3.94, 3.22, 2.6]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N2)[nH]1,"[-2, -1, 0, 1, 2]"
C00102,KEGG,"{u'e-': 136, u'C': 12, u'Cl': 2, u'H': 7, u'O': 2, u'N': 1}","InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H",1,"[6, 7, 8]","[8.85, 0.13]",Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(=C1)Cl,"[-1, 0, 1]"
C00103,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00104,KEGG,"{u'e-': 220, u'C': 10, u'H': 12, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",4,"[8, 9, 10, 11, 12, 13, 14]","[13.98, 12.52, 11.61, 7.42, 3.21, 1.78]",O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00105,KEGG,"{u'e-': 168, u'C': 9, u'H': 11, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",2,"[9, 10, 11, 12, 13]","[12.56, 7.61, 6.23, 1.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C00106,KEGG,"{u'e-': 58, u'H': 4, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",2,"[2, 3, 4]","[13.99, 12.01]",O=c1[nH]ccc(=O)[nH]1,"[-2, -1, 0]"
C00107,KEGG,{},,0,[0],[],,[0]
C00108,KEGG,"{u'e-': 72, u'H': 6, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",0,"[6, 7, 8]","[4.89, 1.95]",Nc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C00109,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",0,"[5, 6]",[3.19],CCC(=O)C(=O)[O-],"[-1, 0]"
C00110,KEGG,"{u'e-': 242, u'H': 43, u'C': 25, u'O': 4, u'P': 1}","InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-",0,"[43, 44, 45]","[6.82, 1.8]",CC(CCOP(=O)([O-])[O-])CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-2, -1, 0]"
C00111,KEGG,"{u'e-': 88, u'H': 5, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)",1,"[4, 5, 6, 7]","[13.78, 6.22, 1.19]",OCC(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00112,KEGG,"{u'e-': 208, u'C': 9, u'H': 13, u'O': 11, u'N': 3, u'P': 2}","InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[12.57, 7.44, 5.9, 3.29, 2.52, 1.7]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00113,KEGG,"{u'e-': 168, u'H': 3, u'C': 14, u'O': 8, u'N': 2}","InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)",1,"[2, 3, 4, 5, 6]","[11.44, 4.03, 3.54, 3.05]",[O-]C(=O)c1cc2c([nH]1)c1c(nc(cc1C(=O)[O-])C(=O)[O-])C(=O)C2=O,"[-4, -3, -2, -1, 0]"
C00114,KEGG,"{u'e-': 58, u'H': 14, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",1,"[13, 14]",[13.97],C[N+](C)(C)CCO,"[0, 1]"
C00116,KEGG,"{u'e-': 50, u'H': 8, u'C': 3, u'O': 3}","InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",1,"[7, 8]",[13.61],OCC(O)CO,"[-1, 0]"
C00117,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1",2,"[7, 8, 9, 10, 11]","[12.91, 11.31, 6.25, 1.22]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C00118,KEGG,"{u'e-': 88, u'H': 5, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",1,"[4, 5, 6, 7]","[12.86, 6.42, 1.4]",O[C@H](COP(=O)([O-])[O-])C=O,"[-3, -2, -1, 0]"
C00119,KEGG,"{u'e-': 200, u'H': 9, u'C': 5, u'O': 14, u'P': 3}","InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1",3,"[6, 7, 8, 9, 10, 11, 12, 13]","[13.91, 12.28, 7.45, 6.22, 3.1, 1.79, 1.09]",O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)(O)[O-])O[C@@H]1COP(=O)([O-])[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00120,KEGG,"{u'e-': 130, u'C': 10, u'H': 15, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",0,"[15, 16]",[4.14],[O-]C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,"[-1, 0]"
C00121,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1",2,"[8, 9, 10]","[12.9, 11.31]",OC[C@H]1OC(O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C00122,KEGG,"{u'e-': 60, u'H': 2, u'C': 4, u'O': 4}","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",0,"[2, 3, 4]","[4.41, 3.55]",[O-]C(=O)/C=C/C(=O)[O-],"[-2, -1, 0]"
C00123,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",1,"[12, 13, 14]","[9.52, 2.79]",CC(C)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00124,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00125,KEGG,{},,0,[0],[],,[0]
C00126,KEGG,{},,0,[0],[],,[0]
C00127,KEGG,"{u'e-': 322, u'C': 20, u'H': 30, u'O': 12, u'N': 6, u'S': 2}","InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",0,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[5.88, 5.31, 4.5, 4.11, 3.8, 3.49, 3.15, 2.7]",[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C00128,KEGG,"{u'e-': 322, u'C': 20, u'H': 29, u'O': 16, u'N': 4, u'P': 1}","InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1",1,"[28, 29, 30, 31, 32, 33, 34, 35]","[12.57, 6.0, 5.39, 3.12, 2.55, 2.03, 1.31]",CC(=O)N[C@@H]1[C@@H](O)C[C@](OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C00129,KEGG,"{u'e-': 128, u'H': 10, u'C': 5, u'O': 7, u'P': 2}","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)",1,"[9, 10, 11, 12]","[7.42, 3.22, 1.78]",CC(=C)CCOP(=O)([O-])OP(=O)(O)[O-],"[-3, -2, -1, 0]"
C00130,KEGG,"{u'e-': 180, u'C': 10, u'H': 11, u'O': 8, u'N': 4, u'P': 1}","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.98, 12.52, 11.61, 6.25, 1.24]",O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-5, -4, -3, -2, -1, 0]"
C00131,KEGG,"{u'e-': 252, u'C': 10, u'H': 13, u'O': 12, u'N': 5, u'P': 3}","InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[13.98, 7.42, 5.01, 3.29, 2.53, 0.9]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O3)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00132,KEGG,"{u'e-': 18, u'H': 4, u'C': 1, u'O': 1}","InChI=1S/CH4O/c1-2/h2H,1H3",0,[4],[],CO,[0]
C00133,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",1,"[6, 7, 8]","[9.48, 2.47]",C[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00134,KEGG,"{u'e-': 50, u'H': 14, u'C': 4, u'N': 2}",InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,2,"[12, 13, 14]","[10.51, 9.9]",[NH3+]CCCC[NH3+],"[0, 1, 2]"
C00135,KEGG,"{u'e-': 82, u'H': 9, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",2,"[7, 8, 9, 10, 11]","[12.94, 9.44, 6.61, 1.85]",[NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00136,KEGG,"{u'e-': 438, u'C': 25, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.47, 5.82, 5.02, 4.3, 3.62, 3.04, 1.89, 0.82]",CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00137,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",3,"[9, 10, 11, 12]","[13.6, 12.91, 12.29]",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00138,KEGG,"{u'e-': 26, u'Fe': 1}",InChI=1S/Fe/q+2,0,[0],[],,[0]
C00139,KEGG,"{u'e-': 25, u'Fe': 1}",InChI=1S/Fe/q+3,0,[0],[],,[1]
C00140,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C00141,KEGG,"{u'e-': 62, u'H': 7, u'C': 5, u'O': 3}","InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",0,"[7, 8]",[3.37],CC(C)C(=O)C(=O)[O-],"[-1, 0]"
C00143,KEGG,"{u'e-': 240, u'H': 21, u'C': 20, u'O': 6, u'N': 7}","InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1",0,"[21, 22, 23, 24]","[6.81, 3.8, 2.94]",Nc1nc(=O)c2c(NC[C@@H]3CN(CN23)c2ccc(cc2)C(=O)NC(CCC(=O)[O-])C(=O)[O-])[nH]1,"[-2, -1, 0, 1]"
C00144,KEGG,"{u'e-': 188, u'C': 10, u'H': 12, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16, 17]","[13.98, 12.46, 6.5, 5.91, 4.91, 1.26, 0.16]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00145,KEGG,{},,0,[0],[],,[0]
C00146,KEGG,"{u'e-': 50, u'H': 6, u'C': 6, u'O': 1}","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",1,"[5, 6]",[10.02],Oc1ccccc1,"[-1, 0]"
C00147,KEGG,"{u'e-': 70, u'H': 5, u'C': 5, u'N': 5}","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",0,"[5, 6, 7]","[5.59, 4.12]",Nc1c2[nH]cnc2ncn1,"[0, 1, 2]"
C00148,KEGG,"{u'e-': 62, u'H': 9, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",1,"[8, 9, 10]","[11.33, 1.94]",[O-]C(=O)[C@@H]1CCC[NH2+]1,"[-1, 0, 1]"
C00149,KEGG,"{u'e-': 70, u'H': 4, u'C': 4, u'O': 5}","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",0,"[4, 5, 6]","[5.13, 3.2]",O[C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00150,KEGG,"{u'e-': 42, u'Mo': 1}",InChI=1S/Mo,0,[0],[],[Mo],[0]
C00151,KEGG,{},,0,[0],[],,[0]
C00152,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",2,"[6, 7, 8, 9]","[12.95, 9.5, 2.06]",NC(=O)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C00153,KEGG,"{u'e-': 64, u'H': 6, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",1,"[5, 6, 7, 8]","[7.32, 5.64, 2.55]",NC(=O)c1cnccc1,"[-1, 0, 1, 2]"
C00154,KEGG,"{u'e-': 534, u'C': 37, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32?,36-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00155,KEGG,"{u'e-': 72, u'C': 4, u'H': 9, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",2,"[7, 8, 9, 10]","[10.28, 9.41, 2.46]",[NH3+][C@@H](CCS)C(=O)[O-],"[-2, -1, 0, 1]"
C00156,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",1,"[4, 5, 6]","[9.67, 4.38]",Oc1ccc(cc1)C(=O)[O-],"[-2, -1, 0]"
C00157,KEGG,{},,0,[0],[],,[0]
C00158,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",1,"[4, 5, 6, 7, 8]","[13.92, 5.39, 4.67, 3.05]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00159,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00160,KEGG,"{u'e-': 40, u'H': 3, u'C': 2, u'O': 3}","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",0,"[3, 4]",[3.53],OCC(=O)[O-],"[-1, 0]"
C00161,KEGG,{},,0,[0],[],,[0]
C00162,KEGG,{},,0,[0],[],,[0]
C00163,KEGG,"{u'e-': 40, u'H': 5, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",0,"[5, 6]",[4.75],CCC(=O)[O-],"[-1, 0]"
C00164,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",0,"[5, 6]",[4.02],CC(=O)CC(=O)[O-],"[-1, 0]"
C00165,KEGG,{},,0,[0],[],,[0]
C00166,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",0,"[7, 8]",[3.33],[O-]C(=O)C(=O)Cc1ccccc1,"[-1, 0]"
C00167,KEGG,"{u'e-': 300, u'C': 15, u'H': 19, u'O': 18, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",4,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.42, 12.77, 12.17, 7.59, 3.56, 2.91, 1.72]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])n1ccc(=O)[nH]c1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00168,KEGG,"{u'e-': 54, u'H': 3, u'C': 3, u'O': 4}","InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)",0,"[3, 4]",[2.57],OCC(=O)C(=O)[O-],"[-1, 0]"
C00169,KEGG,"{u'e-': 72, u'C': 1, u'H': 2, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)",1,"[1, 2, 3, 4, 5]","[7.52, 3.5, 2.53, 0.31]",NC(=O)OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C00170,KEGG,"{u'e-': 156, u'C': 11, u'H': 15, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",1,"[14, 15, 16]","[12.47, 4.99]",CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-1, 0, 1]"
C00171,KEGG,{},,0,[0],[],,[0]
C00172,KEGG,{},,0,[0],[],,[0]
C00173,KEGG,{},,0,[0],[],,[0]
C00174,KEGG,{},,0,[0],[],,[0]
C00175,KEGG,"{u'e-': 25, u'Co': 1}",InChI=1S/Co/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Co+2],"[2, 3, 4, 5, 6]"
C00176,KEGG,{},,0,[0],[],,[0]
C00177,KEGG,"{u'e-': 14, u'H': 1, u'C': 1, u'N': 1}",InChI=1S/CN/c1-2/q-1,1,"[0, 1]",[9.5],C#N,"[-1, 0]"
C00178,KEGG,"{u'e-': 66, u'H': 6, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",1,"[5, 6]",[12.46],Cc1c[nH]c(=O)[nH]c1=O,"[-1, 0]"
C00179,KEGG,"{u'e-': 72, u'H': 16, u'C': 5, u'N': 4}","InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",2,"[14, 15, 16]","[12.61, 9.78]",NC(=[NH2+])NCCCC[NH3+],"[0, 1, 2]"
C00180,KEGG,"{u'e-': 64, u'H': 5, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",0,"[5, 6]",[4.08],[O-]C(=O)c1ccccc1,"[-1, 0]"
C00181,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1COC(O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00182,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.62, 13.05, 12.63, 12.26, 11.87, 11.19]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00183,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",1,"[10, 11, 12]","[9.6, 2.72]",CC(C)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00184,KEGG,"{u'e-': 48, u'H': 6, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",1,"[5, 6]",[13.49],OCC(=O)CO,"[-1, 0]"
C00185,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,11?,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00186,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",0,"[5, 6]",[3.78],C[C@H](O)C(=O)[O-],"[-1, 0]"
C00187,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C00188,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",1,"[8, 9, 10]","[9.0, 2.21]",C[C@@H](O)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00189,KEGG,"{u'e-': 34, u'H': 8, u'C': 2, u'O': 1, u'N': 1}","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",1,"[7, 8]",[9.55],[NH3+]CCO,"[0, 1]"
C00190,KEGG,"{u'e-': 278, u'C': 14, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12?,13-/m1/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.37, 12.67, 12.07, 7.59, 3.18, 1.73]",O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00191,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00192,KEGG,"{u'e-': 18, u'H': 3, u'O': 1, u'N': 1}","InChI=1S/H3NO/c1-2/h2H,1H2",0,"[3, 4]",[3.94],NO,"[0, 1]"
C00193,KEGG,"{u'e-': 56, u'H': 6, u'C': 7, u'O': 1}",InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,0,[6],[],O=Cc1ccccc1,[0]
C00194,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C00195,KEGG,{},,0,[0],[],,[0]
C00196,KEGG,"{u'e-': 80, u'H': 5, u'C': 7, u'O': 4}","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",2,"[3, 4, 5, 6]","[13.35, 9.64, 2.56]",Oc1cccc(C(=O)[O-])c1O,"[-3, -2, -1, 0]"
C00197,KEGG,"{u'e-': 96, u'H': 4, u'C': 3, u'O': 7, u'P': 1}","InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",1,"[3, 4, 5, 6, 7]","[13.53, 6.48, 3.49, 1.3]",O[C@H](COP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00198,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",2,"[8, 9, 10]","[13.05, 11.62]",OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C00199,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1",2,"[7, 8, 9, 10, 11]","[13.95, 11.48, 6.5, 1.48]",OCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C00200,KEGG,"{u'e-': 102, u'H': 11, u'C': 13, u'N': 2}","InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1",0,"[11, 12]",[0.23],C[n+]1c2ccccc2nc2ccccc12,"[1, 2]"
C00201,KEGG,{},,0,[0],[],,[0]
C00202,KEGG,"{u'e-': 98, u'C': 6, u'F': 1, u'H': 14, u'O': 3, u'P': 1}","InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",0,[14],[],CC(C)OP(=O)(F)OC(C)C,[0]
C00203,KEGG,"{u'e-': 316, u'C': 17, u'H': 25, u'O': 17, u'N': 3, u'P': 2}","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.91, 13.04, 12.4, 7.59, 5.66, 3.18, 1.73]",CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1OC([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C00204,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1",1,"[8, 9, 10]","[13.24, 2.91]",OC[C@@H](O)[C@@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C00205,KEGG,{},,0,[0],[],,[0]
C00206,KEGG,"{u'e-': 212, u'C': 10, u'H': 13, u'O': 9, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",2,"[11, 12, 13, 14, 15, 16]","[13.98, 7.42, 5.01, 3.2, 1.77]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O3)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C00207,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}",InChI=1S/C3H6O/c1-3(2)4/h1-2H3,0,[6],[],CC(=O)C,[0]
C00208,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00209,KEGG,"{u'e-': 46, u'C': 2, u'O': 4}","InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",0,"[0, 1, 2]","[4.11, 1.36]",[O-]C(=O)C(=O)[O-],"[-2, -1, 0]"
C00210,KEGG,"{u'e-': 612, u'C': 53, u'H': 83, u'O': 15, u'N': 11, u'P': 1}","InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+3/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47?,48+,50-,51+,52+,53+;/m1./s1",1,"[82, 83, 84, 85, 86, 87, 88, 89, 90]","[8.87, 6.57, 6.18, 5.9, 5.64, 5.36, 4.97, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C00211,KEGG,{},,0,[0],[],,[0]
C00212,KEGG,"{u'e-': 140, u'H': 13, u'C': 10, u'O': 4, u'N': 5}","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",2,"[11, 12, 13, 14]","[13.89, 12.45, 4.99]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C00213,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",1,"[6, 7, 8]","[10.35, 2.06]",C[NH2+]CC(=O)[O-],"[-1, 0, 1]"
C00214,KEGG,"{u'e-': 128, u'H': 14, u'C': 10, u'O': 5, u'N': 2}","InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",2,"[12, 13, 14]","[13.89, 7.52]",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,"[-2, -1, 0]"
C00215,KEGG,{},,0,[0],[],,[0]
C00216,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1COC(O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00217,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",1,"[7, 8, 9, 10]","[9.54, 4.27, 1.88]",[NH3+][C@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00218,KEGG,"{u'e-': 18, u'H': 6, u'C': 1, u'N': 1}","InChI=1S/CH5N/c1-2/h2H2,1H3",1,"[5, 6]",[10.08],C[NH3+],"[0, 1]"
C00219,KEGG,"{u'e-': 168, u'H': 31, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",0,"[31, 32]",[4.82],CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C00220,KEGG,"{u'e-': 150, u'H': 18, u'C': 16, u'S': 1, u'N': 3}","InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",0,"[18, 19]",[2.44],CN(C)c1cc2[s+]c3cc(ccc3nc2cc1)N(C)C,"[1, 2]"
C00221,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00222,KEGG,"{u'e-': 46, u'H': 3, u'C': 3, u'O': 3}","InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)",0,"[3, 4]",[3.76],[O-]C(=O)CC=O,"[-1, 0]"
C00223,KEGG,"{u'e-': 476, u'C': 30, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25?,29-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[9.43, 6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00224,KEGG,"{u'e-': 220, u'C': 10, u'H': 12, u'O': 10, u'N': 5, u'P': 1, u'S': 1}","InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14]","[13.98, 12.46, 4.99, 2.63]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0]"
C00225,KEGG,"{u'e-': 98, u'H': 14, u'C': 12, u'N': 2}","InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2",0,[14],[],C[n+]1ccc(cc1)c1cc[n+](C)cc1,[2]
C00226,KEGG,{},,0,[0],[],,[0]
C00227,KEGG,"{u'e-': 72, u'H': 3, u'C': 2, u'O': 5, u'P': 1}","InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",0,"[3, 4, 5]","[6.28, 1.24]",CC(=O)OP(=O)([O-])[O-],"[-2, -1, 0]"
C00229,KEGG,{},,0,[0],[],,[0]
C00230,KEGG,"{u'e-': 80, u'H': 5, u'C': 7, u'O': 4}","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",2,"[3, 4, 5, 6]","[12.84, 9.4, 4.16]",Oc1c(O)cc(cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C00231,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.95, 11.48, 6.5, 1.48]",OCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C00232,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)",0,"[5, 6]",[4.13],[O-]C(=O)CCC=O,"[-1, 0]"
C00233,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",0,"[9, 10]",[3.53],CC(C)CC(=O)C(=O)[O-],"[-1, 0]"
C00234,KEGG,"{u'e-': 248, u'H': 21, u'C': 20, u'O': 7, u'N': 7}","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11?,13-/m0/s1",0,"[21, 22, 23, 24]","[7.0, 3.66, 2.83]",Nc1nc(=O)c2c(NCC(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N2)[nH]1,"[-2, -1, 0, 1]"
C00235,KEGG,"{u'e-': 128, u'H': 10, u'C': 5, u'O': 7, u'P': 2}","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)",1,"[9, 10, 11, 12]","[7.42, 3.2, 1.77]",CC(=CCOP(=O)([O-])OP(=O)(O)[O-])C,"[-3, -2, -1, 0]"
C00236,KEGG,"{u'e-': 136, u'H': 4, u'C': 3, u'O': 10, u'P': 2}","InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",1,"[3, 4, 5, 6, 7, 8]","[11.96, 6.64, 6.04, 1.61, 1.01]",O[C@H](COP(=O)([O-])[O-])C(=O)OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C00237,KEGG,"{u'e-': 14, u'C': 1, u'O': 1}",InChI=1/CO/c1-2,0,[0],[],[C-]#[O+],[0]
C00238,KEGG,"{u'e-': 18, u'K': 1}",InChI=1S/K/q+1,0,[0],[],[K+],[1]
C00239,KEGG,"{u'e-': 160, u'C': 9, u'H': 12, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",1,"[11, 12, 13, 14, 15, 16]","[13.99, 6.49, 5.75, 2.68, 1.22]",Nc1nc(=O)n(cc1)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1,"[-3, -2, -1, 0, 1, 2]"
C00240,KEGG,{},,0,[0],[],,[0]
C00241,KEGG,{},,0,[0],[],,[0]
C00242,KEGG,"{u'e-': 78, u'H': 5, u'C': 5, u'O': 1, u'N': 5}","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",0,"[5, 6, 7, 8]","[6.1, 5.24, 0.62]",Nc1nc2c(nc[nH]2)c(=O)[nH]1,"[0, 1, 2, 3]"
C00243,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10?,11?,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C00244,KEGG,"{u'e-': 32, u'O': 3, u'N': 1}","InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",0,[0],[],[O-]N(=O)=O,[-1]
C00245,KEGG,"{u'e-': 66, u'C': 2, u'H': 7, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",1,"[6, 7]",[9.34],[NH3+]CCS(=O)(=O)[O-],"[-1, 0]"
C00246,KEGG,"{u'e-': 48, u'H': 7, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",0,"[7, 8]",[4.91],CCCC(=O)[O-],"[-1, 0]"
C00247,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00248,KEGG,"{u'e-': 110, u'C': 8, u'H': 15, u'O': 1, u'N': 1, u'S': 2}","InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)",1,"[14, 15]",[13.21],NC(=O)CCCCC1CCSS1,"[-1, 0]"
C00249,KEGG,"{u'e-': 144, u'H': 31, u'C': 16, u'O': 2}","InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",0,"[31, 32]",[4.95],CCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C00250,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",1,"[8, 9, 10]","[7.97, 4.11]",Cc1ncc(CO)c(C=O)c1O,"[-1, 0, 1]"
C00251,KEGG,"{u'e-': 118, u'H': 8, u'C': 10, u'O': 6}","InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",1,"[7, 8, 9, 10]","[13.74, 4.21, 3.39]",O[C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00252,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.69, 13.18, 12.69, 12.13, 11.25]",OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00253,KEGG,"{u'e-': 64, u'H': 4, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",0,"[4, 5, 6]","[4.19, 2.79]",[O-]C(=O)c1cnccc1,"[-1, 0, 1]"
C00254,KEGG,"{u'e-': 118, u'H': 8, u'C': 10, u'O': 6}","InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",0,"[8, 9, 10]","[3.88, 2.89]",O[C@H]1C=C[C@](CC(=O)C(=O)[O-])(C=C1)C(=O)[O-],"[-2, -1, 0]"
C00255,KEGG,"{u'e-': 198, u'H': 19, u'C': 17, u'O': 6, u'N': 4}","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",1,"[18, 19, 20]","[12.9, 4.45]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1nc(=O)[n-]c(=O)c1n2,"[-2, -1, 0]"
C00256,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1",0,"[5, 6]",[3.78],C[C@@H](O)C(=O)[O-],"[-1, 0]"
C00257,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00258,KEGG,"{u'e-': 56, u'H': 5, u'C': 3, u'O': 4}","InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1",1,"[4, 5, 6]","[13.5, 3.42]",OC[C@@H](O)C(=O)[O-],"[-2, -1, 0]"
C00259,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@H]1COC(O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00261,KEGG,"{u'e-': 56, u'H': 6, u'C': 7, u'O': 1}",InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,0,[6],[],O=Cc1ccccc1,[0]
C00262,KEGG,"{u'e-': 70, u'H': 4, u'C': 5, u'O': 1, u'N': 4}","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",2,"[2, 3, 4, 5]","[12.45, 9.14, 0.23]",O=c1[nH]cnc2c1nc[nH]2,"[-2, -1, 0, 1]"
C00263,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",1,"[8, 9, 10]","[9.16, 2.22]",[NH3+][C@@H](CCO)C(=O)[O-],"[-1, 0, 1]"
C00264,KEGG,{},,0,[0],[],,[0]
C00265,KEGG,"{u'e-': 82, u'H': 10, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1",2,"[8, 9, 10]","[10.22, 9.62]",O[C@@H](CS)[C@@H](O)CS,"[-2, -1, 0]"
C00266,KEGG,"{u'e-': 32, u'H': 4, u'C': 2, u'O': 2}","InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",0,[4],[],OCC=O,[0]
C00267,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00268,KEGG,"{u'e-': 126, u'H': 13, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1",2,"[11, 12, 13]","[13.31, 7.35]",C[C@H](O)[C@H](O)[C@H]1CN=c2[nH]c(N)nc(=O)c2=N1,"[-2, -1, 0]"
C00269,KEGG,{},,0,[0],[],,[0]
C00270,KEGG,"{u'e-': 164, u'H': 18, u'C': 11, u'O': 9, u'N': 1}","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7+,8-,9+,11?/m0/s1",2,"[16, 17, 18, 19, 20, 21]","[12.91, 11.12, 5.68, 3.02, 2.09]",CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@@H](O)C(O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C00272,KEGG,"{u'e-': 128, u'H': 15, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",1,"[14, 15, 16]","[13.51, 6.56]",C[C@H](O)[C@H](O)[C@H]1CNc2c(N1)c(=O)nc(N)[nH]2,"[-1, 0, 1]"
C00273,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2",2,"[8, 9, 10]","[13.04, 9.21]",OCC(=O)C(O)C(O)C(=O)CO,"[-2, -1, 0]"
C00275,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00279,KEGG,"{u'e-': 104, u'H': 7, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1",1,"[6, 7, 8, 9]","[12.45, 6.51, 1.48]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)C=O,"[-3, -2, -1, 0]"
C00280,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C00281,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1",2,"[11, 12, 13, 14, 15]","[13.29, 9.5, 6.52, 1.49]",OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C00282,KEGG,"{u'e-': 2, u'H': 2}",InChI=1/H2/h1H,0,[2],[],,[0]
C00283,KEGG,"{u'e-': 18, u'H': 1, u'S': 1}",InChI=1S/H2S/h1H2,0,[1],[],[SH-],[-1]
C00284,KEGG,"{u'e-': 154, u'H': 14, u'C': 10, u'O': 8, u'N': 2}","InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",1,"[13, 14, 15, 16, 17, 18, 19]","[8.13, 4.39, 3.38, 2.86, 2.36, 1.49]",[O-]C(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C00286,KEGG,"{u'e-': 260, u'C': 10, u'H': 13, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17, 18, 19]","[13.98, 7.45, 6.17, 4.97, 3.29, 2.53, 0.98, 0.13]",Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00287,KEGG,{},,0,[0],[],,[0]
C00288,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C00290,KEGG,"{u'e-': 78, u'H': 12, u'C': 5, u'O': 2, u'N': 3}","InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)",2,"[10, 11, 12, 13, 14]","[12.4, 9.33, 4.18, 0.89]",CNC(=O)CNC(=O)C[NH3+],"[-1, 0, 1, 2, 3]"
C00291,KEGG,"{u'e-': 28, u'Ni': 1}",InChI=1S/Ni,0,[0],[],[Ni],[0]
C00292,KEGG,"{u'e-': 50, u'H': 7, u'C': 6, u'N': 1}","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",0,"[7, 8]",[4.64],Nc1ccccc1,"[0, 1]"
C00294,KEGG,"{u'e-': 140, u'H': 12, u'C': 10, u'O': 5, u'N': 4}","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",3,"[9, 10, 11, 12]","[13.89, 12.52, 11.61]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-3, -2, -1, 0]"
C00295,KEGG,"{u'e-': 80, u'H': 3, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",1,"[2, 3, 4]","[12.15, 3.35]",[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1,"[-2, -1, 0]"
C00296,KEGG,"{u'e-': 102, u'H': 11, u'C': 7, u'O': 6}","InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1",2,"[9, 10, 11, 12]","[13.78, 13.02, 3.46]",O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C00297,KEGG,{},,0,[0],[],,[0]
C00298,KEGG,{},,0,[0],[],,[0]
C00299,KEGG,"{u'e-': 128, u'H': 12, u'C': 9, u'O': 6, u'N': 2}","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",3,"[9, 10, 11, 12]","[13.93, 12.55, 7.48]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C00300,KEGG,"{u'e-': 70, u'H': 9, u'C': 4, u'O': 2, u'N': 3}","InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",1,"[8, 9, 10]","[12.43, 3.5]",CN(CC(=O)[O-])C(=[NH2+])N,"[-1, 0, 1]"
C00301,KEGG,"{u'e-': 290, u'C': 15, u'H': 21, u'O': 14, u'N': 5, u'P': 2}","InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.36, 12.54, 11.29, 5.0, 3.26, 1.86]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00302,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",1,"[7, 8, 9, 10]","[9.54, 4.27, 1.88]",[NH3+]C(CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00303,KEGG,"{u'e-': 78, u'H': 10, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)",2,"[8, 9, 10, 11]","[13.07, 9.53, 2.07]",NC(=O)CCC([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C00304,KEGG,{},,0,[0],[],,[0]
C00305,KEGG,"{u'e-': 10, u'Mg': 1}",InChI=1S/Mg/q+2,0,[0],[],[Mg++],[2]
C00306,KEGG,"{u'e-': 566, u'H': 75, u'C': 50, u'O': 11, u'N': 15}","InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1",2,"[73, 74, 75, 76, 77, 78, 79, 80, 81]","[12.35, 11.75, 5.02, 4.57, 4.2, 3.86, 3.49, 3.02]",NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C00307,KEGG,"{u'e-': 256, u'C': 14, u'H': 25, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1",1,"[24, 25, 26, 27, 28, 29]","[12.57, 5.92, 3.33, 2.54, 1.76]",C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,"[-2, -1, 0, 1, 2, 3]"
C00308,KEGG,"{u'e-': 94, u'H': 13, u'C': 5, u'O': 3, u'N': 4}","InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",2,"[11, 12, 13, 14]","[10.34, 9.03, 2.1]",NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00309,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1",2,"[8, 9, 10]","[12.84, 10.29]",OCC1(O)OC[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C00310,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1",2,"[8, 9, 10]","[12.84, 10.29]",OCC1(O)OC[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C00311,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",0,"[5, 6, 7, 8]","[5.41, 4.68, 3.07]",OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00312,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1",2,"[8, 9, 10]","[12.84, 10.29]",OCC1(O)OC[C@H](O)[C@H]1O,"[-2, -1, 0]"
C00313,KEGG,"{u'e-': 436, u'C': 23, u'H': 31, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16?,20-/m1/s1",0,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[6.11, 5.53, 4.88, 3.82, 3.2, 2.55, 1.82, 0.81]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00314,KEGG,"{u'e-': 90, u'H': 11, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",1,"[10, 11, 12]","[9.4, 5.58]",Cc1ncc(CO)c(CO)c1O,"[-1, 0, 1]"
C00315,KEGG,"{u'e-': 82, u'H': 22, u'C': 7, u'N': 3}","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",3,"[19, 20, 21, 22]","[10.9, 10.11, 8.43]",[NH3+]CCCC[NH2+]CCC[NH3+],"[0, 1, 2, 3]"
C00317,KEGG,"{u'e-': 440, u'H': 52, u'C': 30, u'O': 26}","InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.75, 13.27, 12.81, 12.47, 12.16, 11.79, 11.17]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00318,KEGG,"{u'e-': 88, u'H': 15, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",1,"[14, 15, 16]","[13.52, 4.2]",C[N+](C)(C)C[C@H](O)CC(=O)[O-],"[-1, 0, 1]"
C00319,KEGG,"{u'e-': 168, u'H': 38, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",1,"[37, 38]",[9.23],CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO,"[0, 1]"
C00320,KEGG,"{u'e-': 58, u'H': 1, u'S': 2, u'O': 3}","InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1",1,"[0, 1, 2]","[8.3, 2.7]",OS(=O)(=S)[O-],"[-2, -1, 0]"
C00322,KEGG,"{u'e-': 84, u'H': 6, u'C': 6, u'O': 5}","InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)",0,"[6, 7, 8]","[4.04, 2.84]",[O-]C(=O)CCCC(=O)C(=O)[O-],"[-2, -1, 0]"
C00323,KEGG,"{u'e-': 484, u'C': 30, u'H': 38, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25?,29-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[9.49, 6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00324,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3,0,[0],[],[C]#N,[0]
C00325,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00326,KEGG,{},,0,[0],[],,[0]
C00327,KEGG,"{u'e-': 94, u'H': 13, u'C': 6, u'O': 3, u'N': 3}","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",1,"[12, 13, 14, 15]","[9.23, 2.35, 0.01]",NC(=O)NCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00328,KEGG,"{u'e-': 110, u'H': 12, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",1,"[11, 12, 13, 14]","[8.96, 3.26, 1.19]",Nc1ccccc1C(=O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00329,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[12.97, 11.73, 8.23]",[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C00330,KEGG,"{u'e-': 140, u'H': 13, u'C': 10, u'O': 4, u'N': 5}","InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",1,"[12, 13, 14, 15, 16]","[13.89, 6.1, 4.95, 0.22]",Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,"[-1, 0, 1, 2, 3]"
C00331,KEGG,"{u'e-': 106, u'H': 8, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",0,"[8, 9]",[3.49],[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12,"[-1, 0]"
C00332,KEGG,"{u'e-': 444, u'C': 25, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.14, 5.57, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00333,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00334,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",1,"[8, 9, 10]","[10.22, 4.53]",[NH3+]CCCC(=O)[O-],"[-1, 0, 1]"
C00337,KEGG,"{u'e-': 82, u'H': 5, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1",0,"[5, 6, 7, 8]","[5.36, 3.84, 3.05]",[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1,"[-1, 0, 1, 2]"
C00338,KEGG,{},,0,[0],[],,[0]
C00339,KEGG,{},,0,[0],[],,[0]
C00340,KEGG,{},,0,[0],[],,[0]
C00341,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+",1,"[17, 18, 19, 20]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)C,"[-3, -2, -1, 0]"
C00342,KEGG,"{u'e-': 170, u'C': 10, u'H': 19, u'O': 4, u'N': 4, u'S': 2}","InChI=1S/C10H18N4O4S2/c11-7(5-20)10(18)13-1-8(16)12-2-9(17)14-6(3-15)4-19/h3,6-7,19-20H,1-2,4-5,11H2,(H,12,16)(H,13,18)(H,14,17)",3,"[16, 17, 18, 19, 20, 21, 22, 23]","[10.41, 9.85, 9.06, 4.55, 3.91, 3.17, 1.74]",[NH3+]C(CS)C(=O)NCC(=O)NCC(=O)NC(CS)C=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C00343,KEGG,"{u'e-': 168, u'C': 10, u'H': 17, u'O': 4, u'N': 4, u'S': 2}","InChI=1S/C10H16N4O4S2/c11-7-5-20-19-4-6(3-15)14-9(17)2-12-8(16)1-13-10(7)18/h3,6-7H,1-2,4-5,11H2,(H,12,16)(H,13,18)(H,14,17)",1,"[16, 17, 18, 19]","[7.98, 3.95, 0.34]",[NH3+]C1CSSCC(NC(=O)CNC(=O)CNC1=O)C=O,"[0, 1, 2, 3]"
C00344,KEGG,{},,0,[0],[],,[0]
C00345,KEGG,"{u'e-': 144, u'H': 10, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",2,"[8, 9, 10, 11, 12, 13]","[13.37, 12.6, 6.61, 3.44, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C00346,KEGG,"{u'e-': 74, u'C': 2, u'H': 7, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",1,"[6, 7, 8, 9]","[10.02, 6.57, 1.54]",[NH3+]CCOP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C00347,KEGG,{},,0,[0],[],,[0]
C00348,KEGG,"{u'e-': 468, u'H': 89, u'C': 55, u'O': 4, u'P': 1}","InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+",0,"[89, 90, 91]","[6.81, 1.79]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C00349,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)",0,"[5, 6]",[3.98],CC(C=O)C(=O)[O-],"[-1, 0]"
C00350,KEGG,{},,0,[0],[],,[0]
C00351,KEGG,{},,0,[0],[],,[0]
C00352,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[12.98, 11.73, 8.23, 6.24, 1.22]",[NH3+][C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C00353,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)C,"[-3, -2, -1, 0]"
C00354,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[12.75, 10.29, 6.52, 5.92, 1.49, 0.89]",O[C@H]1[C@H](O)C(O)(COP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C00355,KEGG,"{u'e-': 104, u'H': 11, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",3,"[8, 9, 10, 11, 12]","[12.74, 9.69, 9.06, 1.65]",[NH3+][C@@H](Cc1cc(O)c(O)cc1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C00356,KEGG,"{u'e-': 476, u'C': 27, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21?,25-,27+/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.16, 5.6, 4.94, 4.16, 3.64, 3.07, 1.89, 0.82]",C[C@](O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00357,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[12.99, 11.71, 6.47, 5.57, 1.61, 1.0]",CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00360,KEGG,"{u'e-': 172, u'C': 10, u'H': 12, u'O': 6, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",1,"[11, 12, 13, 14, 15]","[13.98, 6.28, 4.98, 1.23]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2ncn1,"[-3, -2, -1, 0, 1]"
C00361,KEGG,"{u'e-': 220, u'C': 10, u'H': 13, u'O': 10, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17, 18]","[13.98, 7.45, 6.17, 4.96, 3.2, 1.78, 0.2]",Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00362,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",1,"[11, 12, 13, 14, 15, 16, 17]","[13.98, 6.53, 5.94, 4.94, 1.27, 0.18]",Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,"[-3, -2, -1, 0, 1, 2, 3]"
C00363,KEGG,"{u'e-': 208, u'C': 10, u'H': 14, u'O': 11, u'N': 2, u'P': 2}","InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",3,"[11, 12, 13, 14, 15, 16]","[13.99, 7.83, 7.21, 3.21, 1.77]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C00364,KEGG,"{u'e-': 168, u'C': 10, u'H': 13, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",2,"[11, 12, 13, 14, 15]","[13.99, 7.64, 6.24, 1.23]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C00365,KEGG,"{u'e-': 160, u'C': 9, u'H': 11, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.99, 7.7, 6.24, 1.23]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C00366,KEGG,"{u'e-': 86, u'H': 4, u'C': 5, u'O': 3, u'N': 4}","InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",2,"[2, 3, 4]","[11.85, 8.62]",O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)[nH]2,"[-2, -1, 0]"
C00369,KEGG,{},,0,[0],[],,[0]
C00370,KEGG,"{u'e-': 138, u'H': 28, u'C': 17, u'O': 1}","InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2",0,[28],[],OC1CCC2C(CCC3C4CCCC4CCC23)C1,[0]
C00371,KEGG,"{u'e-': 116, u'H': 13, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",0,"[13, 14, 15]","[5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)CO,"[0, 1, 2]"
C00372,KEGG,{},,0,[0],[],,[0]
C00373,KEGG,"{u'e-': 300, u'H': 48, u'C': 27, u'O': 6, u'N': 6}","InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1",1,"[47, 48, 49, 50, 51, 52, 53, 54]","[12.51, 6.43, 4.83, 4.19, 3.63, 2.44, 1.81]",CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C00374,KEGG,{},,0,[0],[],,[0]
C00375,KEGG,{},,0,[0],[],,[0]
C00376,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",0,[28],[],CC(=CC=O)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C00377,KEGG,{},,0,[0],[],,[0]
C00378,KEGG,"{u'e-': 140, u'C': 12, u'H': 17, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",1,"[16, 17, 18, 19]","[11.59, 6.24, 2.9]",Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N,"[0, 1, 2, 3]"
C00379,KEGG,"{u'e-': 82, u'H': 12, u'C': 5, u'O': 5}","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",2,"[10, 11, 12]","[13.74, 12.76]",OC[C@H](O)[C@@H](O)[C@H](O)CO,"[-2, -1, 0]"
C00380,KEGG,"{u'e-': 58, u'H': 5, u'C': 4, u'O': 1, u'N': 3}","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",1,"[4, 5, 6]","[8.41, 1.61]",Nc1nc(=O)[nH]cc1,"[-1, 0, 1]"
C00381,KEGG,"{u'e-': 202, u'H': 44, u'C': 25, u'O': 1}","InChI=1S/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17-",0,[44],[],CC(CCO)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,[0]
C00383,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 4}","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",0,"[2, 3, 4]","[5.92, 2.43]",[O-]C(=O)CC(=O)[O-],"[-2, -1, 0]"
C00384,KEGG,{},,0,[0],[],,[0]
C00385,KEGG,"{u'e-': 78, u'H': 4, u'C': 5, u'O': 2, u'N': 4}","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",2,"[2, 3, 4, 5]","[12.12, 8.77, 0.57]",O=c1[nH]c2c(nc[nH]2)c(=O)[nH]1,"[-2, -1, 0, 1]"
C00386,KEGG,"{u'e-': 120, u'H': 14, u'C': 9, u'O': 3, u'N': 4}","InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[12.96, 10.3, 6.77, 5.21, 3.42, 0.76]",[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C00387,KEGG,"{u'e-': 148, u'H': 13, u'C': 10, u'O': 5, u'N': 5}","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",2,"[11, 12, 13, 14, 15, 16]","[13.89, 12.46, 6.04, 4.92, 0.19]",Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-2, -1, 0, 1, 2, 3]"
C00388,KEGG,"{u'e-': 60, u'H': 10, u'C': 5, u'N': 3}","InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",3,"[7, 8, 9, 10]","[13.5, 9.79, 7.14]",[NH3+]CCc1c[nH]cn1,"[-2, -1, 0, 1]"
C00389,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",4,"[5, 6, 7, 8, 9, 10]","[12.82, 10.29, 8.63, 7.85, 6.38]",Oc1c(O)cc(cc1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C00390,KEGG,"{u'e-': 174, u'H': 28, u'C': 19, u'O': 4}","InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+",2,"[26, 27, 28]","[12.15, 10.27]",COc1c(O)c(C)c(CC=C(C)CCC=C(C)C)c(O)c1OC,"[-2, -1, 0]"
C00391,KEGG,{},,0,[0],[],,[0]
C00392,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"[-2, -1, 0]"
C00393,KEGG,{},,0,[0],[],,[0]
C00394,KEGG,"{u'e-': 314, u'C': 16, u'H': 23, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00395,KEGG,{},,0,[0],[],,[0]
C00396,KEGG,"{u'e-': 42, u'H': 4, u'C': 4, u'N': 2}",InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,0,"[4, 5]",[1.58],c1cncnc1,"[0, 1]"
C00397,KEGG,"{u'e-': 252, u'H': 42, u'C': 18, u'O': 9, u'N': 5}","InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",8,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[13.75, 13.13, 12.54, 9.83, 9.26, 8.83, 8.4, 7.75]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C00398,KEGG,"{u'e-': 86, u'H': 13, u'C': 10, u'N': 2}","InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",1,"[12, 13]",[9.73],[NH3+]CCc1c[nH]c2ccccc12,"[0, 1]"
C00399,KEGG,"{u'e-': 172, u'H': 26, u'C': 19, u'O': 4}","InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+",0,[26],[],COC1=C(OC)C(=O)C(=CC=C(C)CCC=C(C)C)C(C)C1=O,[0]
C00400,KEGG,"{u'e-': 88, u'H': 20, u'C': 10, u'O': 1}","InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1",0,[20],[],CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,[0]
C00401,KEGG,{},,0,[0],[],,[0]
C00402,KEGG,"{u'e-': 70, u'H': 6, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",1,"[5, 6, 7, 8]","[9.61, 5.11, 1.7]",[NH3+][C@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00403,KEGG,{},,0,[0],[],,[0]
C00404,KEGG,"{u'e-': 130, u'H': 1, u'O': 10, u'P': 3}","InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)",2,"[-1, 0, 1, 2, 3, 4]","[7.73, 7.12, 3.24, 2.45, 0.89]",OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1]"
C00405,KEGG,{},,0,[0],[],,[0]
C00406,KEGG,"{u'e-': 492, u'C': 31, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26?,30-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.89, 6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",COc1c(O)ccc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)c1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00407,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",1,"[12, 13, 14]","[9.59, 2.79]",CC[C@H](C)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00408,KEGG,"{u'e-': 70, u'H': 11, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",1,"[10, 11, 12]","[10.39, 2.06]",[O-]C(=O)[C@@H]1CCCC[NH2+]1,"[-1, 0, 1]"
C00409,KEGG,"{u'e-': 26, u'H': 4, u'C': 1, u'S': 1}","InChI=1S/CH4S/c1-2/h2H,1H3",1,"[3, 4]",[10.34],CS,"[-1, 0]"
C00410,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C00411,KEGG,"{u'e-': 508, u'C': 32, u'H': 42, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27?,31-/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[9.32, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)cc(OC)c1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00412,KEGG,"{u'e-': 550, u'C': 39, u'H': 66, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34?,38-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00413,KEGG,"{u'e-': 310, u'H': 42, u'C': 21, u'O': 12, u'N': 7}","InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16?,17?,18?,21+/m0/s1",4,"[38, 39, 40, 41, 42]","[11.9, 11.4, 10.88, 8.0]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)C=O,"[-1, 0, 1, 2, 3]"
C00414,KEGG,"{u'e-': 54, u'H': 10, u'C': 6, u'O': 1}",InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,0,[10],[],O=C1CCCCC1,[0]
C00415,KEGG,"{u'e-': 232, u'H': 19, u'C': 19, u'O': 6, u'N': 7}","InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1",0,"[19, 20, 21, 22, 23]","[4.32, 3.66, 3.06, 1.62]",Nc1nc(=O)c2c(NCC(=N2)CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[nH]1,"[-2, -1, 0, 1, 2]"
C00416,KEGG,{},,0,[0],[],,[0]
C00417,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 6}","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",0,"[3, 4, 5, 6]","[5.54, 3.73, 2.11]",[O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C00418,KEGG,"{u'e-': 80, u'H': 11, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1",0,"[11, 12]",[4.38],C[C@@](O)(CCO)CC(=O)[O-],"[-1, 0]"
C00419,KEGG,{},,0,[0],[],,[0]
C00420,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2",6,"[26, 27, 28, 29, 30, 31, 32]","[13.83, 13.3, 12.86, 12.41, 11.96, 11.22]",OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)C(O)C(O)C1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00422,KEGG,{},,0,[0],[],,[0]
C00423,KEGG,"{u'e-': 78, u'H': 7, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",0,"[7, 8]",[4.51],[O-]C(=O)C=Cc1ccccc1,"[-1, 0]"
C00424,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1",0,[6],[],C[C@H](O)C=O,[0]
C00426,KEGG,{},,0,[0],[],,[0]
C00427,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",0,"[31, 32]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C00429,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",1,"[5, 6, 7]","[12.29, 5.24]",O=C1CCNC(=O)N1,"[-1, 0, 1]"
C00430,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",1,"[8, 9, 10]","[7.84, 4.05]",[NH3+]CC(=O)CCC(=O)[O-],"[-1, 0, 1]"
C00431,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",1,"[10, 11, 12]","[10.21, 4.65]",[NH3+]CCCCC(=O)[O-],"[-1, 0, 1]"
C00433,KEGG,"{u'e-': 68, u'H': 5, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)",0,"[5, 6]",[2.88],[O-]C(=O)C(=O)CCC=O,"[-1, 0]"
C00434,KEGG,{},,0,[0],[],,[0]
C00435,KEGG,{},,0,[0],[],,[0]
C00436,KEGG,"{u'e-': 72, u'H': 14, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)",1,"[13, 14, 15]","[9.9, 0.59]",NC(=O)NCCCC[NH3+],"[0, 1, 2]"
C00437,KEGG,"{u'e-': 94, u'H': 14, u'C': 7, u'O': 3, u'N': 2}","InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",1,"[13, 14, 15, 16, 17]","[10.21, 6.28, 3.86, 1.61]",CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C00438,KEGG,"{u'e-': 92, u'H': 6, u'C': 5, u'O': 5, u'N': 2}","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1",0,"[6, 7, 8]","[5.33, 3.63]",NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00439,KEGG,"{u'e-': 92, u'H': 9, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",1,"[8, 9, 10, 11]","[10.88, 4.21, 2.49]",NC=[NH+][C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00440,KEGG,"{u'e-': 242, u'H': 23, u'C': 20, u'O': 6, u'N': 7}","InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1",0,"[23, 24, 25, 26, 27]","[6.92, 3.95, 3.23, 2.62]",CN1C(CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CNc2c1c(=O)nc(N)[nH]2,"[-2, -1, 0, 1, 2]"
C00441,KEGG,"{u'e-': 62, u'H': 7, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1",1,"[6, 7, 8]","[8.98, 1.95]",[NH3+][C@@H](CC=O)C(=O)[O-],"[-1, 0, 1]"
C00444,KEGG,{},,0,[0],[],,[0]
C00445,KEGG,"{u'e-': 238, u'H': 20, u'C': 20, u'O': 6, u'N': 7}","InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12?,13-/m0/s1",1,"[19, 20, 21, 22, 23]","[7.56, 5.84, 3.4, 2.64]",Nc1nc(=O)c2c(NCC3C[N+](=CN23)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[nH]1,"[-2, -1, 0, 1, 2]"
C00446,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C00447,KEGG,"{u'e-': 192, u'H': 12, u'C': 7, u'O': 13, u'P': 2}","InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16]","[13.02, 12.12, 6.69, 6.04, 1.66, 1.01]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C00448,KEGG,"{u'e-': 204, u'H': 26, u'C': 15, u'O': 7, u'P': 2}","InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",1,"[25, 26, 27, 28]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,"[-3, -2, -1, 0]"
C00449,KEGG,"{u'e-': 148, u'H': 19, u'C': 11, u'O': 6, u'N': 2}","InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1",2,"[17, 18, 19, 20, 21, 22]","[10.89, 9.51, 4.47, 2.38, 1.44]",[NH3+][C@@H](CCCC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C00450,KEGG,"{u'e-': 68, u'H': 8, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1",0,"[8, 9, 10]","[6.22, 2.0]",[O-]C(=O)[C@@H]1CCCC=N1,"[-1, 0, 1]"
C00451,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1",0,"[5, 6, 7, 8]","[5.41, 4.68, 3.07]",O[C@H]([C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00454,KEGG,{},,0,[0],[],,[0]
C00455,KEGG,"{u'e-': 174, u'C': 11, u'H': 14, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[13.73, 11.72, 6.62, 6.02, 4.73, 1.21]",NC(=O)c1c[n+](ccc1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C00458,KEGG,"{u'e-': 240, u'C': 9, u'H': 13, u'O': 13, u'N': 3, u'P': 3}","InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17, 18]","[13.99, 7.44, 5.98, 3.39, 2.81, 2.3, 0.89]",Nc1nc(=O)n(cc1)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00459,KEGG,"{u'e-': 248, u'C': 10, u'H': 14, u'O': 14, u'N': 2, u'P': 3}","InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",3,"[11, 12, 13, 14, 15, 16, 17]","[13.99, 7.83, 7.21, 3.3, 2.53, 0.9]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00460,KEGG,"{u'e-': 240, u'C': 9, u'H': 12, u'O': 14, u'N': 2, u'P': 3}","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",3,"[9, 10, 11, 12, 13, 14, 15]","[13.99, 7.87, 7.23, 3.3, 2.53, 0.9]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00461,KEGG,{},,0,[0],[],,[0]
C00462,KEGG,{},,0,[0],[],,[0]
C00463,KEGG,"{u'e-': 62, u'H': 7, u'C': 8, u'N': 1}","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",0,[7],[],[nH]1ccc2ccccc12,[0]
C00464,KEGG,{},,0,[0],[],,[0]
C00466,KEGG,"{u'e-': 48, u'H': 8, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3",1,"[7, 8]",[13.72],CC(O)C(=O)C,"[-1, 0]"
C00468,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",1,"[21, 22]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CCC2=O,"[-1, 0]"
C00469,KEGG,"{u'e-': 26, u'H': 6, u'C': 2, u'O': 1}","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",0,[6],[],CCO,[0]
C00470,KEGG,"{u'e-': 286, u'H': 23, u'C': 18, u'O': 19}","InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8?,9?,10-,11-,12-,16?,17?,18?/m0/s1",2,"[21, 22, 23, 24, 25, 26]","[12.42, 11.32, 3.62, 3.11, 2.59]",OC1O[C@@H](C(OC2O[C@@H](C(OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(=O)[O-])[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C00472,KEGG,"{u'e-': 56, u'H': 4, u'C': 6, u'O': 2}",InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,0,[4],[],O=C1C=CC(=O)C=C1,[0]
C00473,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",0,[30],[],C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C00474,KEGG,"{u'e-': 82, u'H': 12, u'C': 5, u'O': 5}","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2",2,"[10, 11, 12]","[13.74, 12.76]",OCC(O)C(O)C(O)CO,"[-2, -1, 0]"
C00475,KEGG,"{u'e-': 128, u'H': 13, u'C': 9, u'O': 5, u'N': 3}","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",2,"[11, 12, 13, 14, 15]","[13.94, 12.56, 5.83, 2.41]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C00476,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1COC(O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00477,KEGG,"{u'e-': 254, u'H': 44, u'C': 27, u'O': 6}","InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20?,22+,23-,25+,26+,27+/m0/s1",1,"[43, 44]",[13.51],C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C00478,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4-10H,1H2/t4-,5-,6-/m0/s1",1,"[9, 10, 11]","[13.11, 6.23]",OC[C@@H]1OCC(O)C(=O)[C@H]1O,"[-1, 0, 1]"
C00479,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",0,[6],[],CCC=O,[0]
C00480,KEGG,{},,0,[0],[],,[0]
C00481,KEGG,"{u'e-': 36, u'H': 4, u'C': 3, u'N': 2}","InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",0,"[4, 5]",[2.17],[nH]1cccn1,"[0, 1]"
C00482,KEGG,"{u'e-': 118, u'H': 11, u'C': 11, u'O': 5}","InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",1,"[10, 11, 12]","[9.41, 3.61]",COc1cc(C=CC(=O)[O-])cc(OC)c1O,"[-2, -1, 0]"
C00483,KEGG,"{u'e-': 74, u'H': 12, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",2,"[10, 11, 12]","[10.41, 9.66]",[NH3+]CCc1ccc(O)cc1,"[-1, 0, 1]"
C00484,KEGG,{},,0,[0],[],,[0]
C00486,KEGG,"{u'e-': 310, u'H': 34, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",0,"[34, 35, 36, 37, 38, 39, 40]","[6.32, 5.7, 4.75, 4.34, 3.98, 3.54]",CC1=C(C=C)C(=Cc2c(C)c(CCC(=O)[O-])c(Cc3c(CCC(=O)[O-])c(C)c([nH]3)C=C3NC(=O)C(=C3C)C=C)[nH]2)NC1=O,"[-2, -1, 0, 1, 2, 3, 4]"
C00487,KEGG,"{u'e-': 88, u'H': 15, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1",1,"[14, 15, 16]","[13.52, 4.2]",C[N+](C)(C)CC(O)CC(=O)[O-],"[-1, 0, 1]"
C00488,KEGG,"{u'e-': 24, u'H': 3, u'C': 1, u'O': 1, u'N': 1}","InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",0,[3],[],NC=O,[0]
C00489,KEGG,"{u'e-': 70, u'H': 6, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",0,"[6, 7, 8]","[4.56, 3.76]",[O-]C(=O)CCCC(=O)[O-],"[-2, -1, 0]"
C00490,KEGG,"{u'e-': 68, u'H': 4, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",0,"[4, 5, 6]","[4.49, 3.65]",[O-]C(=O)CC(=C)C(=O)[O-],"[-2, -1, 0]"
C00491,KEGG,"{u'e-': 126, u'C': 6, u'H': 12, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",2,"[10, 11, 12, 13, 14]","[9.34, 8.74, 2.27, 1.56]",[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00492,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.92, 13.41, 12.99, 12.54, 12.15, 11.7]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00493,KEGG,"{u'e-': 92, u'H': 9, u'C': 7, u'O': 5}","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",1,"[8, 9, 10]","[13.02, 4.1]",O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)[O-],"[-2, -1, 0]"
C00494,KEGG,"{u'e-': 242, u'H': 42, u'C': 19, u'O': 7, u'N': 5}","InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1",8,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[13.84, 13.16, 12.55, 9.88, 9.37, 8.97, 8.54, 7.79]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(=CC[C@H]3[NH3+])C[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C00495,KEGG,"{u'e-': 174, u'H': 15, u'C': 17, u'O': 7}","InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3",2,"[13, 14, 15, 16]","[8.44, 7.65, 6.94]",COC(=O)c1c(C(=O)c2c(O)cc(C)cc2[O-])c(OC)cc(O)c1,"[-3, -2, -1, 0]"
C00496,KEGG,{},,0,[0],[],,[0]
C00497,KEGG,"{u'e-': 70, u'H': 4, u'C': 4, u'O': 5}","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",0,"[4, 5, 6]","[5.13, 3.2]",O[C@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00498,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26]","[13.93, 12.75, 12.11, 4.99, 3.17, 1.73]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C00499,KEGG,"{u'e-': 92, u'H': 7, u'C': 4, u'O': 4, u'N': 4}","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)",1,"[6, 7, 8, 9, 10, 11]","[7.38, 6.71, 5.19, 4.49, 0.76]",NC(=O)NC(NC(=O)N)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C00500,KEGG,"{u'e-': 308, u'H': 32, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-",0,"[32, 33, 34, 35, 36, 37, 38, 39]","[6.29, 5.79, 5.33, 4.53, 4.12, 3.76, 3.31]",CC1=C(C=C)C(=Cc2c(C)c(CCC(=O)[O-])c([nH]2)C=C2N=C(C=C3NC(=O)C(=C3C)C=C)C(=C2CCC(=O)[O-])C)NC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C00501,KEGG,"{u'e-': 294, u'C': 15, u'H': 23, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.69, 12.72, 12.1, 5.92, 3.26, 2.51, 1.67]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00502,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00503,KEGG,"{u'e-': 66, u'H': 10, u'C': 4, u'O': 4}","InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",1,"[9, 10]",[13.04],OCC(O)C(O)CO,"[-1, 0]"
C00504,KEGG,"{u'e-': 230, u'H': 17, u'C': 19, u'O': 6, u'N': 7}","InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",1,"[16, 17, 18, 19, 20, 21]","[7.45, 4.18, 3.4, 2.4, 1.82]",Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc2c(=O)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C00505,KEGG,{},,0,[0],[],,[0]
C00506,KEGG,"{u'e-': 88, u'C': 3, u'H': 6, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",1,"[5, 6, 7]","[8.79, 1.24]",[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00507,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00508,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1",2,"[8, 9, 10]","[12.84, 10.29]",OCC1(O)OC[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C00509,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",3,"[9, 10, 11, 12]","[9.79, 9.2, 7.86]",Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-3, -2, -1, 0]"
C00510,KEGG,"{u'e-': 548, u'C': 39, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34?,38-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00511,KEGG,"{u'e-': 38, u'H': 3, u'C': 3, u'O': 2}","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",0,"[3, 4]",[4.72],[O-]C(=O)C=C,"[-1, 0]"
C00512,KEGG,"{u'e-': 454, u'C': 28, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.11, 5.53, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00513,KEGG,"{u'e-': 248, u'C': 12, u'H': 19, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1",2,"[17, 18, 19, 20, 21, 22, 23]","[13.56, 12.54, 5.92, 3.34, 2.54, 1.77]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(O)CO)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00514,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00515,KEGG,"{u'e-': 72, u'H': 13, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",2,"[11, 12, 13, 14]","[10.29, 9.44, 2.67]",[NH3+]CCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00516,KEGG,{},,0,[0],[],,[0]
C00517,KEGG,"{u'e-': 136, u'H': 32, u'C': 16, u'O': 1}","InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3",0,[32],[],CCCCCCCCCCCCCCCC=O,[0]
C00518,KEGG,{},,0,[0],[],,[0]
C00519,KEGG,"{u'e-': 58, u'C': 2, u'H': 7, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",1,"[6, 7, 8]","[9.64, 1.68]",[NH3+]CCS(=O)[O-],"[-1, 0, 1]"
C00521,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1",0,[16],[],CC(=C)[C@H]1CCC(=CC1)C,[0]
C00522,KEGG,"{u'e-': 80, u'H': 11, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1",1,"[10, 11, 12]","[13.76, 3.96]",CC(C)(CO)[C@@H](O)C(=O)[O-],"[-2, -1, 0]"
C00523,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C00524,KEGG,{},,0,[0],[],,[0]
C00525,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",1,"[11, 12, 13]","[9.4, 2.54]",[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C00526,KEGG,"{u'e-': 120, u'H': 12, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",2,"[10, 11, 12]","[13.89, 7.57]",OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-2, -1, 0]"
C00527,KEGG,"{u'e-': 460, u'C': 26, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21?,25-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.17, 5.62, 4.95, 4.19, 3.65, 3.07, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00528,KEGG,"{u'e-': 472, u'H': 65, u'C': 36, u'O': 17, u'N': 8}","InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17+,19-,20-,21-,22?,24-,25-,26-,27-,28+,29?,35?,36+/m1/s1",1,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[10.21, 6.08, 5.48, 4.73, 4.25, 3.83, 3.41, 2.92]",CC[NH2+][C@H]1C(O)OC(CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C1O[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-])C(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C00530,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",2,"[4, 5, 6]","[11.55, 9.68]",Oc1ccc(O)cc1,"[-2, -1, 0]"
C00531,KEGG,"{u'e-': 458, u'C': 26, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20?,24-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.14, 5.57, 4.93, 4.1, 3.6, 3.05, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00532,KEGG,"{u'e-': 82, u'H': 12, u'C': 5, u'O': 5}","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",2,"[10, 11, 12]","[13.74, 12.76]",OC[C@H](O)C(O)[C@@H](O)CO,"[-2, -1, 0]"
C00533,KEGG,"{u'e-': 15, u'O': 1, u'N': 1}",InChI=1S/NO/c1-2,0,[0],[],[N]=O,[0]
C00534,KEGG,"{u'e-': 90, u'H': 13, u'C': 8, u'O': 2, u'N': 2}","InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",2,"[11, 12, 13, 14]","[9.82, 7.82, 3.77]",Cc1ncc(CO)c(C[NH3+])c1O,"[-1, 0, 1, 2]"
C00535,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C00536,KEGG,"{u'e-': 130, u'H': 1, u'O': 10, u'P': 3}","InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)",2,"[-1, 0, 1, 2, 3, 4]","[7.73, 7.12, 3.24, 2.45, 0.89]",OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1]"
C00538,KEGG,{},,0,[0],[],,[0]
C00539,KEGG,"{u'e-': 64, u'H': 5, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",0,"[5, 6]",[4.08],[O-]C(=O)c1ccccc1,"[-1, 0]"
C00540,KEGG,"{u'e-': 468, u'C': 30, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25?,29-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00541,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;/m1./s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C00542,KEGG,"{u'e-': 118, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)",2,"[12, 13, 14, 15, 16]","[9.66, 8.98, 2.51, 1.79]",[NH3+]C(CCSCC([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00543,KEGG,"{u'e-': 26, u'H': 8, u'C': 2, u'N': 1}","InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",1,"[7, 8]",[10.52],C[NH2+]C,"[0, 1]"
C00544,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",2,"[5, 6, 7, 8]","[11.45, 9.57, 3.57]",Oc1cc(CC(=O)[O-])c(O)cc1,"[-3, -2, -1, 0]"
C00545,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00546,KEGG,"{u'e-': 38, u'H': 4, u'C': 3, u'O': 2}","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",0,[4],[],CC(=O)C=O,[0]
C00547,KEGG,"{u'e-': 90, u'H': 12, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",3,"[9, 10, 11, 12]","[12.65, 9.5, 8.85]",[NH3+]C[C@H](O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C00548,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",0,[8],[],CC(=O)Oc1ccccc1,[0]
C00549,KEGG,"{u'e-': 444, u'C': 27, u'H': 32, u'O': 22, u'N': 6, u'P': 2}","InChI=1S/C27H34N6O22P2/c34-7-10-20(18(40)23(51-10)32-5-2-14(36)29-26(32)43)54-57(47,48)50-9-12-21(19(41)24(53-12)33-6-3-15(37)30-27(33)44)55-56(45,46)49-8-11-16(38)17(39)22(52-11)31-4-1-13(35)28-25(31)42/h1-6,10-12,16-24,34,38-41H,7-9H2,(H,45,46)(H,47,48)(H,28,35,42)(H,29,36,43)(H,30,37,44)/t10-,11-,12-,16-,17-,18-,19-,20?,21?,22-,23-,24-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32, 33, 34]","[13.21, 12.73, 12.26, 8.02, 7.54, 7.05, 2.13, 1.53]",OC[C@H]1O[C@H]([C@H](O)C1OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)C1OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C00550,KEGG,{},,0,[0],[],,[0]
C00551,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6?,7-,8+,9-,10?,11-,12-,13-,14?,15+,16+,17+,18?/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.83, 13.3, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@@H](O[C@@H]2C(O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)OC2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00552,KEGG,"{u'e-': 78, u'H': 4, u'C': 4, u'O': 6}","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+",1,"[3, 4, 5, 6]","[13.03, 4.79, 2.72]",O[C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00553,KEGG,"{u'e-': 88, u'H': 20, u'C': 10, u'O': 1}","InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10?/m1/s1",0,[20],[],CC(C)[C@@H]1CC[C@@H](C)CC1O,[0]
C00555,KEGG,"{u'e-': 48, u'H': 10, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2",1,"[9, 10]",[9.79],[NH3+]CCCC=O,"[0, 1]"
C00556,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",0,[8],[],OCc1ccccc1,[0]
C00557,KEGG,"{u'e-': 46, u'H': 8, u'C': 5, u'O': 1}",InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,0,[8],[],O=C1CCCC1,[0]
C00558,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3-,4-,6?/m0/s1",2,"[7, 8, 9, 10]","[12.78, 10.29, 3.21]",OCC1(O)O[C@@H]([C@H](O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C00559,KEGG,"{u'e-': 132, u'H': 13, u'C': 10, u'O': 3, u'N': 5}","InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",1,"[12, 13, 14]","[13.89, 5.0]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,"[-1, 0, 1]"
C00561,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H",1,"[6, 7]",[11.8],OC(C#N)c1ccccc1,"[-1, 0]"
C00562,KEGG,{},,0,[0],[],,[0]
C00563,KEGG,"{u'e-': 288, u'C': 23, u'H': 32, u'O': 10, u'N': 3, u'P': 1}","InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1",2,"[30, 31, 32, 33, 34, 35]","[13.27, 12.22, 4.84, 3.97, 2.49]",CC(C)C[C@H](NP(=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C00565,KEGG,"{u'e-': 34, u'H': 10, u'C': 3, u'N': 1}",InChI=1S/C3H9N/c1-4(2)3/h1-3H3,1,"[9, 10]",[9.57],C[NH+](C)C,"[0, 1]"
C00566,KEGG,"{u'e-': 490, u'C': 27, u'H': 36, u'O': 22, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20?,24-,27?/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.11, 5.54, 4.93, 3.87, 3.33, 2.83, 1.87, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C00568,KEGG,"{u'e-': 72, u'H': 6, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",0,"[6, 7, 8]","[4.77, 2.69]",Nc1ccc(cc1)C(=O)[O-],"[-1, 0, 1]"
C00569,KEGG,{},,0,[0],[],,[0]
C00570,KEGG,"{u'e-': 232, u'C': 11, u'H': 19, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1",2,"[17, 18, 19, 20, 21, 22, 23]","[12.57, 10.0, 5.92, 3.33, 2.54, 1.76]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC[NH3+])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C00571,KEGG,"{u'e-': 56, u'H': 14, u'C': 6, u'N': 1}","InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",1,"[13, 14]",[10.45],[NH3+]C1CCCCC1,"[0, 1]"
C00573,KEGG,{},,0,[0],[],,[0]
C00574,KEGG,{},,0,[0],[],,[0]
C00575,KEGG,"{u'e-': 170, u'C': 10, u'H': 11, u'O': 6, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13]","[12.59, 4.99, 1.83]",Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)([O-])O[C@H]4[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C00576,KEGG,"{u'e-': 56, u'H': 12, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1",0,[12],[],C[N+](C)(C)CC=O,[1]
C00577,KEGG,"{u'e-': 48, u'H': 6, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",1,"[5, 6]",[12.84],OC[C@@H](O)C=O,"[-1, 0]"
C00579,KEGG,"{u'e-': 112, u'C': 8, u'H': 17, u'O': 1, u'N': 1, u'S': 2}","InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)",3,"[14, 15, 16, 17, 18]","[13.59, 10.45, 9.82, 0.25]",NC(=O)CCCCC(S)CCS,"[-3, -2, -1, 0, 1]"
C00580,KEGG,"{u'e-': 34, u'H': 6, u'C': 2, u'S': 1}",InChI=1S/C2H6S/c1-3-2/h1-2H3,0,[6],[],CSC,[0]
C00581,KEGG,"{u'e-': 62, u'H': 7, u'C': 3, u'O': 2, u'N': 3}","InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",1,"[6, 7, 8]","[12.24, 3.37]",NC(=[NH2+])NCC(=O)[O-],"[-1, 0, 1]"
C00582,KEGG,"{u'e-': 462, u'C': 29, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24?,28-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.42, 5.8, 5.0, 4.24, 3.6, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00583,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'O': 2}","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",0,[8],[],CC(O)CO,[0]
C00584,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1",0,"[31, 32]",[4.3],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C00585,KEGG,{},,0,[0],[],,[0]
C00586,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1",2,"[10, 11, 12]","[13.17, 12.29]",OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C00587,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",1,"[4, 5, 6]","[9.55, 3.84]",Oc1cccc(c1)C(=O)[O-],"[-2, -1, 0]"
C00588,KEGG,"{u'e-': 98, u'C': 5, u'H': 13, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",0,"[13, 14, 15]","[6.18, 1.15]",C[N+](C)(C)CCOP(=O)([O-])[O-],"[-1, 0, 1]"
C00590,KEGG,"{u'e-': 96, u'H': 12, u'C': 10, u'O': 3}","InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",1,"[11, 12]",[9.98],COc1c(O)ccc(/C=C/CO)c1,"[-1, 0]"
C00591,KEGG,{},,0,[0],[],,[0]
C00593,KEGG,"{u'e-': 64, u'H': 3, u'C': 2, u'S': 1, u'O': 4}","InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)",0,[3],[],[O-]S(=O)(=O)CC=O,[-1]
C00596,KEGG,"{u'e-': 60, u'H': 5, u'C': 5, u'O': 3}","InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+",1,"[4, 5, 6]","[12.17, 3.86]",CC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C00597,KEGG,"{u'e-': 96, u'H': 4, u'C': 3, u'O': 7, u'P': 1}","InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",1,"[3, 4, 5, 6, 7]","[13.53, 6.48, 3.49, 1.3]",OC(COP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00599,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C00601,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",0,[8],[],O=CCc1ccccc1,[0]
C00602,KEGG,{},,0,[0],[],,[0]
C00603,KEGG,"{u'e-': 70, u'H': 5, u'C': 3, u'O': 4, u'N': 2}","InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1",1,"[4, 5, 6, 7, 8]","[13.01, 6.15, 4.56, 1.78]",NC(=O)N[C@@H](O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00604,KEGG,"{u'e-': 94, u'H': 8, u'C': 12, u'N': 2}",InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,0,"[8, 9, 10]","[4.8, 0.42]",c1cnc2c(ccc3cccnc23)c1,"[0, 1, 2]"
C00605,KEGG,{},,0,[0],[],,[0]
C00606,KEGG,"{u'e-': 80, u'C': 3, u'H': 6, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",1,"[5, 6, 7, 8]","[9.09, 1.99, 1.12]",[NH3+][C@@H](CS(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00607,KEGG,{},,0,[0],[],,[0]
C00608,KEGG,{},,0,[0],[],,[0]
C00609,KEGG,{},,0,[0],[],,[0]
C00611,KEGG,"{u'e-': 204, u'H': 25, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12?,13-,14?/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27]","[13.64, 13.06, 12.3, 11.61, 5.52, 1.35]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C00612,KEGG,"{u'e-': 104, u'H': 23, u'C': 9, u'O': 1, u'N': 3}","InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)",3,"[20, 21, 22, 23, 24]","[10.79, 10.06, 7.14, 5.04]",CC(=O)NCCC[NH2+]CCCC[NH3+],"[-1, 0, 1, 2, 3]"
C00613,KEGG,{},,0,[0],[],,[0]
C00614,KEGG,{},,0,[0],[],,[0]
C00615,KEGG,{},,0,[0],[],,[0]
C00616,KEGG,"{u'e-': 196, u'H': 8, u'C': 15, u'S': 1, u'O': 10}","InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)",3,"[5, 6, 7, 8, 9]","[12.08, 8.64, 7.86, 6.36]",Oc1c(O)cc(cc1)c1c(OS(=O)(=O)[O-])c(=O)c2c(O)cc([O-])cc2o1,"[-5, -4, -3, -2, -1]"
C00617,KEGG,"{u'e-': 300, u'C': 15, u'H': 19, u'O': 18, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12?,14-/m1/s1",4,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.42, 12.77, 12.17, 7.59, 3.56, 2.91, 1.72]",O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)[O-])n1ccc(=O)[nH]c1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00618,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1",3,"[6, 7, 8, 9, 10]","[13.11, 11.85, 9.44, 3.16]",OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00619,KEGG,"{u'e-': 150, u'H': 28, u'C': 19, u'O': 1}","InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3",0,[28],[],CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2,[0]
C00620,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.83, 12.29, 6.22, 1.16]",OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00621,KEGG,"{u'e-': 282, u'H': 44, u'C': 25, u'O': 7, u'P': 2}","InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-",1,"[43, 44, 45, 46]","[7.42, 3.22, 1.78]",CC(CCOP(=O)([O-])OP(=O)(O)[O-])CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0]"
C00623,KEGG,"{u'e-': 90, u'H': 7, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1",1,"[6, 7, 8, 9]","[13.66, 6.53, 1.51]",OC[C@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00624,KEGG,"{u'e-': 100, u'H': 9, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",0,"[9, 10, 11, 12, 13]","[5.93, 4.26, 3.45, 1.08]",CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00625,KEGG,{},,0,[0],[],,[0]
C00627,KEGG,"{u'e-': 130, u'C': 8, u'H': 10, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)",1,"[9, 10, 11, 12, 13]","[9.4, 6.8, 5.55, 1.74]",Cc1ncc(COP(=O)([O-])[O-])c(CO)c1O,"[-3, -2, -1, 0, 1]"
C00628,KEGG,"{u'e-': 80, u'H': 5, u'C': 7, u'O': 4}","InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",1,"[4, 5, 6]","[10.02, 2.53]",Oc1cc(C(=O)[O-])c(O)cc1,"[-2, -1, 0]"
C00630,KEGG,"{u'e-': 438, u'C': 25, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.47, 5.82, 5.02, 4.3, 3.62, 3.04, 1.89, 0.82]",CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00631,KEGG,"{u'e-': 96, u'H': 4, u'C': 3, u'O': 7, u'P': 1}","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",0,"[4, 5, 6, 7]","[6.0, 3.48, 0.81]",OC[C@@H](OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00632,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",1,"[5, 6, 7, 8]","[10.37, 4.82, 1.94]",Nc1c(cccc1O)C(=O)[O-],"[-2, -1, 0, 1]"
C00633,KEGG,"{u'e-': 64, u'H': 6, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",1,"[5, 6]",[7.32],Oc1ccc(C=O)cc1,"[-1, 0]"
C00634,KEGG,{},,0,[0],[],,[0]
C00635,KEGG,{},,0,[0],[],,[0]
C00636,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00637,KEGG,"{u'e-': 84, u'H': 9, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2",0,[9],[],O=CCc1c[nH]c2ccccc12,[0]
C00638,KEGG,{},,0,[0],[],,[0]
C00639,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",0,"[33, 34]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C00640,KEGG,{},,0,[0],[],,[0]
C00641,KEGG,{},,0,[0],[],,[0]
C00642,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",1,"[6, 7, 8]","[9.51, 4.0]",Oc1ccc(CC(=O)[O-])cc1,"[-2, -1, 0]"
C00643,KEGG,"{u'e-': 116, u'H': 12, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",2,"[10, 11, 12, 13]","[9.8, 9.18, 2.15]",[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-],"[-2, -1, 0, 1]"
C00644,KEGG,"{u'e-': 138, u'H': 13, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)",2,"[11, 12, 13, 14, 15]","[13.4, 12.59, 6.52, 1.49]",OCC(O)C(O)C(O)C(O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C00645,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C00647,KEGG,"{u'e-': 130, u'C': 8, u'H': 12, u'O': 5, u'N': 2, u'P': 1}","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",2,"[10, 11, 12, 13, 14, 15]","[10.11, 7.86, 6.74, 3.77, 1.74]",Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O,"[-3, -2, -1, 0, 1, 2]"
C00650,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H",2,"[5, 6, 7]","[11.97, 9.46]",OC(C#N)c1ccc(O)cc1,"[-2, -1, 0]"
C00651,KEGG,"{u'e-': 84, u'H': 8, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",1,"[7, 8, 9, 10]","[9.48, 4.39, 1.93]",[NH3+][C@@H](CC(=C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00652,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1",2,"[6, 7, 8]","[13.66, 11.63]",OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C00653,KEGG,{},,0,[0],[],,[0]
C00655,KEGG,"{u'e-': 188, u'C': 10, u'H': 11, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1",3,"[8, 9, 10, 11, 12, 13, 14]","[13.68, 12.48, 11.33, 6.25, 1.25, 0.05]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1[nH]c(=O)[nH]c2=O,"[-5, -4, -3, -2, -1, 0, 1]"
C00658,KEGG,{},,0,[0],[],,[0]
C00659,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)",1,"[8, 9, 10]","[12.23, 3.6]",CCC(O)(C(=O)C)C(=O)[O-],"[-2, -1, 0]"
C00660,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.22, 12.22, 6.54, 5.93, 1.49, 0.89]",O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H](OP(=O)([O-])[O-])[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00661,KEGG,"{u'e-': 88, u'H': 5, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)",1,"[4, 5, 6, 7]","[12.86, 6.42, 1.4]",OC(COP(=O)([O-])[O-])C=O,"[-3, -2, -1, 0]"
C00662,KEGG,{},,0,[0],[],,[0]
C00663,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00664,KEGG,"{u'e-': 248, u'H': 22, u'C': 20, u'O': 6, u'N': 8}","InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)",1,"[21, 22, 23, 24, 25, 26]","[7.2, 4.17, 3.61, 2.99, 1.95]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])N2C=N)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C00665,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.43, 12.1, 6.41, 5.74, 1.37, 0.68]",OC[C@@]1(OP(=O)([O-])[O-])O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00666,KEGG,"{u'e-': 102, u'H': 14, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",2,"[12, 13, 14, 15, 16]","[9.83, 9.23, 2.59, 1.85]",[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00667,KEGG,{},,0,[0],[],,[0]
C00668,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C00669,KEGG,"{u'e-': 132, u'C': 8, u'H': 13, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[10.2, 9.43, 5.73, 3.82, 1.91, 0.81]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C00670,KEGG,"{u'e-': 138, u'C': 8, u'H': 20, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1",1,"[19, 20, 21]","[13.64, 1.86]",C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,"[-1, 0, 1]"
C00671,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1",0,"[9, 10]",[3.52],CC[C@H](C)C(=O)C(=O)[O-],"[-1, 0]"
C00672,KEGG,"{u'e-': 112, u'H': 9, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1",1,"[8, 9, 10, 11]","[13.87, 6.43, 1.37]",OC[C@H]1O[C@@H](C[C@@H]1O)OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00673,KEGG,"{u'e-': 112, u'H': 9, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1",1,"[8, 9, 10, 11]","[12.36, 6.26, 1.23]",OC1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1,"[-3, -2, -1, 0]"
C00674,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14?,15?,16?,18?,19?/m0/s1",0,[28],[],CC12CCC3C(CC[C@H]4CC(=O)CCC34C)C1CCC2=O,[0]
C00675,KEGG,{},,0,[0],[],,[0]
C00676,KEGG,{},,0,[0],[],,[0]
C00677,KEGG,{},,0,[0],[],,[0]
C00679,KEGG,"{u'e-': 100, u'H': 6, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1",1,"[5, 6, 7, 8]","[13.22, 3.34, 2.5]",O[C@@H](CC(=O)C(=O)[O-])[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00680,KEGG,"{u'e-': 102, u'H': 14, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+",2,"[12, 13, 14, 15, 16]","[9.83, 9.23, 2.59, 1.85]",[NH3+][C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00681,KEGG,{},,0,[0],[],,[0]
C00682,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+",1,"[4, 5, 6]","[11.69, 3.53]",[O-]C(=O)C(=O)C=CCC=O,"[-2, -1, 0]"
C00683,KEGG,"{u'e-': 452, u'C': 25, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.92, 4.06, 3.57, 3.04, 1.89, 0.82]",C[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00684,KEGG,"{u'e-': 78, u'H': 7, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1",0,"[7, 8]",[2.91],OC[C@H](O)CC(=O)C(=O)[O-],"[-1, 0]"
C00685,KEGG,{},,0,[0],[],,[0]
C00686,KEGG,{},,0,[0],[],,[0]
C00688,KEGG,"{u'e-': 284, u'C': 16, u'H': 22, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1",3,"[19, 20, 21, 22, 23, 24]","[13.2, 10.68, 7.62, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O,"[-5, -4, -3, -2, -1, 0]"
C00689,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.49, 12.99, 12.43, 11.91, 6.25, 1.22]",OC[C@H]1OC(OC2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00691,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-",3,"[7, 8, 9, 10]","[13.68, 12.77, 8.78]",O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00692,KEGG,"{u'e-': 460, u'C': 28, u'H': 39, u'O': 23, u'N': 5, u'P': 2}","InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1",1,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[7.6, 5.72, 4.6, 4.08, 3.65, 3.25, 2.79, 1.71]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00693,KEGG,{},,0,[0],[],,[0]
C00694,KEGG,{},,0,[0],[],,[0]
C00695,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C00696,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1",1,"[30, 31, 32]","[13.98, 4.4]",CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)CC1=O,"[-2, -1, 0]"
C00697,KEGG,"{u'e-': 14, u'N': 2}",InChI=1S/N2/c1-2,0,[0],[],N#N,[0]
C00698,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/ClH/h1H/p-1,0,[0],[],[Cl-],[-1]
C00700,KEGG,"{u'e-': 268, u'C': 10, u'H': 12, u'O': 15, u'N': 4, u'P': 3}","InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1",4,"[8, 9, 10, 11, 12, 13, 14, 15, 16]","[13.97, 12.6, 11.34, 7.42, 3.3, 2.53, 0.96, 0.02]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=O)[nH]c2=O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C00701,KEGG,{},,0,[0],[],,[0]
C00703,KEGG,"{u'e-': 78, u'Hg': 1}",InChI=1S/Hg/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Hg+2],"[2, 3, 4, 5, 6]"
C00704,KEGG,"{u'e-': 17, u'O': 2}",InChI=1S/HO2/c1-2/h1H/p-1,0,"[0, 1]",[5.8],[O][O-],"[-1, 0]"
C00705,KEGG,"{u'e-': 200, u'C': 9, u'H': 13, u'O': 10, u'N': 3, u'P': 2}","InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[13.99, 7.44, 5.98, 3.32, 2.61, 1.72]",Nc1nc(=O)n(cc1)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O1,"[-4, -3, -2, -1, 0, 1, 2]"
C00706,KEGG,{},,0,[0],[],,[0]
C00707,KEGG,{},,0,[0],[],,[0]
C00708,KEGG,"{u'I': 1, u'e-': 54}",InChI=1S/HI/h1H/p-1,0,[0],[],[I-],[-1]
C00711,KEGG,"{u'e-': 70, u'H': 4, u'C': 4, u'O': 5}","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",0,"[4, 5, 6]","[5.13, 3.2]",OC(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00712,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",0,"[33, 34]",[4.99],CCCCCCCC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C00713,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.84, 13.3, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00714,KEGG,{},,0,[0],[],,[0]
C00715,KEGG,"{u'e-': 84, u'H': 5, u'C': 6, u'O': 1, u'N': 5}","InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",1,"[4, 5, 6]","[7.13, 2.19]",Nc1nc2nccnc2c(=O)[nH]1,"[-1, 0, 1]"
C00716,KEGG,"{u'e-': 56, u'H': 7, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)",1,"[6, 7, 8]","[8.93, 2.03]",[NH3+]C(CO)C(=O)[O-],"[-1, 0, 1]"
C00717,KEGG,{},,0,[0],[],,[0]
C00718,KEGG,{},,0,[0],[],,[0]
C00719,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",0,"[11, 12]",[2.26],C[N+](C)(C)CC(=O)[O-],"[0, 1]"
C00720,KEGG,{},,0,[0],[],,[0]
C00721,KEGG,{},,0,[0],[],,[0]
C00722,KEGG,{},,0,[0],[],,[0]
C00723,KEGG,{},,0,[0],[],,[0]
C00725,KEGG,"{u'e-': 110, u'H': 13, u'C': 8, u'S': 2, u'O': 2}","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",0,"[13, 14]",[4.52],[O-]C(=O)CCCCC1CCSS1,"[-1, 0]"
C00726,KEGG,{},,0,[0],[],,[0]
C00727,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",2,"[6, 7, 8]","[10.84, 9.39]",Cc1cc(O)cc(O)c1,"[-2, -1, 0]"
C00729,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3",1,"[15, 16]",[9.7],C[NH+]1C2CCC1CC(O)C2,"[0, 1]"
C00732,KEGG,"{u'e-': 166, u'H': 24, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1",2,"[22, 23, 24, 25, 26, 27]","[13.81, 9.54, 4.27, 3.36, 0.6]",CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C00734,KEGG,"{u'e-': 268, u'H': 38, u'C': 18, u'O': 13, u'N': 3}","InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14?,15?,16-,17?,18?/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.72, 13.25, 12.73, 11.71, 8.87, 8.36, 7.85]",[NH3+][C@H]1[C@H](O)O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00735,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",2,"[28, 29, 30]","[13.87, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C00736,KEGG,"{u'e-': 64, u'C': 3, u'H': 7, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)",2,"[5, 6, 7, 8]","[10.17, 9.05, 2.35]",[NH3+]C(CS)C(=O)[O-],"[-2, -1, 0, 1]"
C00737,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)C(O)C(O)C1O,"[-3, -2, -1, 0]"
C00738,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OCC1OC(O)C(O)C(O)C1O,"[-3, -2, -1, 0]"
C00739,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",2,"[13, 14, 15, 16]","[10.29, 9.44, 2.74]",[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00740,KEGG,"{u'e-': 56, u'H': 7, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",1,"[6, 7, 8]","[8.93, 2.03]",[NH3+][C@H](CO)C(=O)[O-],"[-1, 0, 1]"
C00741,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}",InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,0,[6],[],CC(=O)C(=O)C,[0]
C00742,KEGG,"{u'e-': 10, u'F': 1}",InChI=1S/FH/h1H/p-1,0,"[0, 1]",[3.17],[F-],"[-1, 0]"
C00744,KEGG,"{u'e-': 488, u'H': 76, u'C': 45, u'O': 17, u'N': 1}","InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34?,35-,36-,37-,38-,39?,40-,41-,42+,43?,44-,45-/m1/s1",4,"[72, 73, 74, 75, 76]","[13.27, 12.82, 12.34, 7.2]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC)C,"[-3, -2, -1, 0, 1]"
C00745,KEGG,"{u'e-': 88, u'H': 15, u'C': 10, u'N': 2}","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",1,"[14, 15, 16]","[8.86, 2.7]",C[NH+]1CCC[C@H]1c1cnccc1,"[0, 1, 2]"
C00746,KEGG,"{u'e-': 536, u'C': 43, u'H': 67, u'O': 12, u'N': 12, u'S': 2}","InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1",0,"[67, 68, 69, 70, 71, 72, 73, 74, 75]","[5.18, 4.76, 4.45, 4.17, 3.89, 3.61, 3.3, 2.87]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)[NH+]=C([O-])[C@@H]([NH3+])CSSC[C@H]([NH+]=C([O-])[C@H](CC(=O)N)[NH+]=C([O-])[C@H](CCC(=O)N)[NH+]=C1[O-])C(=O)N1CCC[C@H]1C(=[NH+][C@@H](CC(C)C)C(=O)NCC(=O)N)[O-],"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C00747,KEGG,"{u'e-': 42, u'H': 5, u'C': 5, u'N': 1}",InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,0,"[5, 6]",[5.12],c1ccncc1,"[0, 1]"
C00748,KEGG,"{u'e-': 454, u'H': 38, u'C': 42, u'O': 16, u'N': 4}","InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[4.87, 4.5, 4.24, 4.02, 3.82, 3.6, 3.34, 2.97]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c([nH]3)C=c3[nH]c(=CC4=NC(=CC1=N2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C00750,KEGG,"{u'e-': 114, u'H': 30, u'C': 10, u'N': 4}","InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",4,"[26, 27, 28, 29, 30]","[11.1, 10.5, 8.74, 8.14]",[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+],"[0, 1, 2, 3, 4]"
C00751,KEGG,"{u'e-': 230, u'H': 50, u'C': 30}","InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+",0,[50],[],CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C00752,KEGG,{},,0,[0],[],,[0]
C00753,KEGG,"{u'e-': 74, u'W': 1}",InChI=1S/W,0,[0],[],[W],[0]
C00755,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",1,"[7, 8]",[7.81],COc1c(O)ccc(C=O)c1,"[-1, 0]"
C00756,KEGG,"{u'e-': 74, u'H': 18, u'C': 8, u'O': 1}","InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",0,[18],[],CCCCCCCCO,[0]
C00757,KEGG,"{u'e-': 176, u'H': 18, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",0,[18],[],COc1ccc2cc3c4cc5c(OCO5)cc4CC[n+]3cc2c1OC,[1]
C00758,KEGG,"{u'e-': 104, u'H': 5, u'C': 11, u'O': 4}","InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H",0,"[5, 6]",[6.45],[O-]c1c2ccoc2cc2c1ccc(=O)o2,"[-1, 0]"
C00759,KEGG,{},,0,[0],[],,[0]
C00760,KEGG,{},,0,[0],[],,[0]
C00761,KEGG,"{u'e-': 182, u'H': 22, u'C': 16, u'O': 8}","InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",2,"[20, 21, 22]","[13.19, 12.2]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(/C=C/CO)c1,"[-2, -1, 0]"
C00762,KEGG,"{u'e-': 194, u'H': 28, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",2,"[26, 27, 28]","[13.9, 12.58]",C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C00763,KEGG,"{u'e-': 62, u'H': 9, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",1,"[8, 9, 10]","[11.33, 1.94]",[O-]C(=O)[C@H]1CCC[NH2+]1,"[-1, 0, 1]"
C00764,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00765,KEGG,"{u'e-': 660, u'H': 92, u'C': 56, u'O': 29}","InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48?,49-,50+,51-,52?,53-,54+,55-,56+/m0/s1",7,"[85, 86, 87, 88, 89, 90, 91, 92]","[13.96, 13.57, 13.12, 12.73, 12.41, 12.09, 11.68]",C[C@H]1[C@H]2[C@@H](O[C@@]31CCC(C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C6OC6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00766,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2",0,[12],[],O=C1CC(Oc2ccccc12)c1ccccc1,[0]
C00768,KEGG,"{u'e-': 82, u'H': 9, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",2,"[7, 8, 9, 10, 11]","[12.94, 9.44, 6.61, 1.85]",[NH3+]C(Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00770,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OCC(O)C(O)C(O)C(O)C(=O)[O-],"[-3, -2, -1, 0]"
C00771,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18+/m1/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.82, 13.41, 13.08, 12.76, 12.38, 11.96, 11.21]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00772,KEGG,"{u'e-': 78, u'H': 10, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-6(9)2-4(7)10-5(8)3-6/h4,7,9H,2-3H2,1H3",1,"[9, 10]",[12.24],CC1(O)CC(O)OC(=O)C1,"[-1, 0]"
C00773,KEGG,"{u'e-': 374, u'H': 62, u'C': 34, u'O': 9, u'N': 5}","InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23?,24?,25?,26?,30-,31-/m0/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.21, 5.53, 4.82, 4.44, 4.1, 3.69, 2.55, 1.96]",CC(C)CC(NC(=O)[C@H](C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(O)CC(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C00774,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",4,"[10, 11, 12, 13, 14]","[10.99, 9.89, 9.29, 7.96]",Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,"[-4, -3, -2, -1, 0]"
C00775,KEGG,{},,0,[0],[],,[0]
C00777,KEGG,"{u'e-': 164, u'H': 27, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",0,"[27, 28]",[5.0],C/C(=C\C=C\C(=CC(=O)[O-])C)/C=C/C1=C(C)CCCC1(C)C,"[-1, 0]"
C00778,KEGG,{},,0,[0],[],,[0]
C00779,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1",2,"[8, 9, 10]","[9.4, 7.76]",O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1,"[-2, -1, 0]"
C00780,KEGG,"{u'e-': 94, u'H': 13, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",2,"[11, 12, 13]","[10.0, 9.31]",[NH3+]CCc1c[nH]c2ccc(O)cc12,"[-1, 0, 1]"
C00783,KEGG,"{u'e-': 76, u'H': 14, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3",1,"[13, 14]",[8.88],C[NH+]1C2CCC1CC(=O)C2,"[0, 1]"
C00785,KEGG,"{u'e-': 72, u'H': 5, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",1,"[4, 5, 6, 7]","[12.61, 6.83, 3.71]",[O-]C(=O)C=Cc1c[nH]cn1,"[-2, -1, 0, 1]"
C00786,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1",2,"[12, 13, 14]","[9.22, 7.77]",COc1cc(O)c(cc1)[C@@H]1COc2c(ccc(O)c2)C1=O,"[-2, -1, 0]"
C00787,KEGG,{},,0,[0],[],,[0]
C00788,KEGG,"{u'e-': 98, u'H': 14, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",3,"[11, 12, 13, 14]","[12.65, 9.69, 8.91]",C[NH2+]C[C@H](O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C00789,KEGG,"{u'e-': 280, u'C': 14, u'H': 23, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 13.03, 12.4, 5.92, 3.34, 2.54, 1.77]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00791,KEGG,"{u'e-': 60, u'H': 7, u'C': 4, u'O': 1, u'N': 3}","InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",0,[7],[],CN1CC(=O)NC1=N,[0]
C00792,KEGG,"{u'e-': 94, u'H': 15, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1",2,"[13, 14, 15, 16]","[12.41, 9.12, 2.41]",NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C00793,KEGG,"{u'e-': 64, u'C': 3, u'H': 7, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",2,"[5, 6, 7, 8]","[10.17, 9.05, 2.35]",[NH3+][C@H](CS)C(=O)[O-],"[-2, -1, 0, 1]"
C00794,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"[-2, -1, 0]"
C00795,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00796,KEGG,"{u'e-': 174, u'H': 10, u'C': 19, u'O': 6}","InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2",0,"[10, 11, 12]","[5.6, 4.85]",[O-]c1c(Cc2c([O-])c3ccccc3oc2=O)c(=O)oc2ccccc12,"[-2, -1, 0]"
C00797,KEGG,"{u'e-': 26, u'H': 8, u'C': 2, u'N': 1}","InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",1,"[7, 8]",[10.23],CC[NH3+],"[0, 1]"
C00798,KEGG,"{u'e-': 414, u'C': 22, u'H': 32, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17?,21-/m1/s1",0,"[32, 33, 34, 35, 36, 37, 38, 39]","[6.15, 5.59, 4.9, 3.8, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00799,KEGG,"{u'e-': 116, u'H': 10, u'C': 15, u'O': 2}",InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,0,[10],[],O=c1c(coc2ccccc12)c1ccccc1,[0]
C00800,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OCC(O)C(O)C(O)C(O)C(=O)[O-],"[-3, -2, -1, 0]"
C00801,KEGG,{},,0,[0],[],,[0]
C00802,KEGG,"{u'e-': 68, u'H': 3, u'C': 3, u'O': 4, u'N': 2}","InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)",1,"[2, 3, 4, 5, 6]","[7.27, 3.76, 2.65, 2.09]",NC(=O)NC(=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C00803,KEGG,"{u'e-': 56, u'H': 9, u'C': 5, u'O': 2}","InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",0,"[9, 10]",[5.01],CCCCC(=O)[O-],"[-1, 0]"
C00804,KEGG,"{u'e-': 36, u'H': 1, u'C': 3, u'O': 2}","InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",0,"[1, 2]",[1.99],[O-]C(=O)C#C,"[-1, 0]"
C00805,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",1,"[4, 5, 6]","[13.23, 2.79]",Oc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C00806,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",1,"[11, 12, 13]","[9.4, 2.54]",[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C00807,KEGG,{},,0,[0],[],,[0]
C00808,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1",0,[16],[],CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2,[0]
C00809,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)C2CCC1(C)C(=O)C2,[0]
C00810,KEGG,"{u'e-': 48, u'H': 8, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1",1,"[7, 8]",[13.72],C[C@@H](O)C(=O)C,"[-1, 0]"
C00811,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",1,"[6, 7, 8]","[9.51, 4.0]",Oc1ccc(C=CC(=O)[O-])cc1,"[-2, -1, 0]"
C00812,KEGG,{},,0,[0],[],,[0]
C00813,KEGG,"{u'e-': 66, u'H': 3, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",1,"[2, 3, 4, 5]","[12.28, 3.1, 1.3]",O=C1[CH-]C(=O)NC(=O)N1,"[-2, -1, 0, 1]"
C00814,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",1,"[11, 12, 13]","[8.15, 6.55]",COc1ccc(cc1)c1coc2cc(O)cc(=O)c2c1O,"[-1, 0, 1]"
C00815,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)",0,"[6, 7, 8]","[5.3, 3.35]",CC(O)(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C00816,KEGG,{},,0,[0],[],,[0]
C00817,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00818,KEGG,"{u'e-': 110, u'H': 8, u'C': 6, u'O': 8}","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",2,"[6, 7, 8, 9, 10]","[13.34, 12.6, 3.54, 2.83]",O[C@@H]([C@H](O)[C@@H](O)C(=O)[O-])[C@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00819,KEGG,"{u'e-': 78, u'H': 10, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",2,"[8, 9, 10, 11]","[13.07, 9.53, 2.07]",NC(=O)CC[C@@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C00820,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1",1,"[8, 9, 10]","[9.0, 2.21]",C[C@H](O)[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00821,KEGG,{},,0,[0],[],,[0]
C00822,KEGG,"{u'e-': 102, u'H': 9, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1",1,"[8, 9, 10]","[9.06, 1.87]",[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)[O-],"[-1, 0, 1]"
C00823,KEGG,"{u'e-': 138, u'H': 34, u'C': 16, u'O': 1}","InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",0,[34],[],CCCCCCCCCCCCCCCCO,[0]
C00824,KEGG,{},,0,[0],[],,[0]
C00825,KEGG,"{u'e-': 260, u'H': 42, u'C': 18, u'O': 10, u'N': 5}","InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1",8,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[13.51, 13.0, 12.49, 9.76, 9.09, 8.63, 8.15, 7.63]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C00826,KEGG,"{u'e-': 120, u'H': 12, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1",1,"[11, 12, 13, 14]","[9.5, 4.07, 1.96]",[NH3+][C@@H](CC1(C=CC(O)C=C1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00827,KEGG,"{u'e-': 438, u'C': 24, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18?,22-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.15, 5.58, 4.9, 3.79, 3.12, 1.89, 0.82]",CC(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00828,KEGG,"{u'e-': 166, u'H': 24, u'C': 21, u'O': 2}","InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+",0,[24],[],CC1C(=O)c2ccccc2C(=O)C1=CC=C(C)CCC=C(C)C,[0]
C00829,KEGG,"{u'e-': 68, u'H': 8, u'C': 10}",InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,0,[8],[],c1cc2ccccc2cc1,[0]
C00830,KEGG,"{u'e-': 60, u'C': 3, u'O': 5}","InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)",0,"[0, 1, 2]","[2.72, 1.56]",[O-]C(=O)C(=O)C(=O)[O-],"[-2, -1, 0]"
C00831,KEGG,"{u'e-': 150, u'C': 11, u'H': 22, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",2,"[20, 21, 22, 23, 24, 25, 26]","[13.87, 10.11, 6.44, 5.54, 4.04, 2.39]",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS,"[-2, -1, 0, 1, 2, 3, 4]"
C00832,KEGG,"{u'e-': 330, u'H': 50, u'C': 23, u'O': 14, u'N': 5}","InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[13.45, 12.9, 12.23, 9.94, 8.96, 8.44, 8.04, 7.59]",[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C00835,KEGG,"{u'e-': 124, u'H': 11, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1",2,"[9, 10, 11, 12]","[13.89, 10.41, 0.31]",CC(=O)C(=O)C1CNc2c(N1)c(=O)nc(N)[nH]2,"[-2, -1, 0, 1]"
C00836,KEGG,"{u'e-': 170, u'H': 40, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1",1,"[39, 40]",[9.29],CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO,"[0, 1]"
C00837,KEGG,"{u'e-': 140, u'H': 20, u'C': 8, u'O': 4, u'N': 6}","InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-",3,"[17, 18, 19, 20]","[13.01, 12.09, 11.53]",NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=[NH2+])N)[C@@H]1O,"[-1, 0, 1, 2]"
C00839,KEGG,{},,0,[0],[],,[0]
C00840,KEGG,{},,0,[0],[],,[0]
C00841,KEGG,"{u'e-': 104, u'H': 6, u'C': 11, u'O': 4}","InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H",1,"[5, 6]",[8.19],Oc1c2occc2cc2c1oc(=O)cc2,"[-1, 0]"
C00842,KEGG,"{u'e-': 294, u'C': 16, u'H': 24, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1",4,"[20, 21, 22, 23, 24, 25, 26]","[13.92, 13.14, 12.2, 7.62, 3.18, 1.73]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00843,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",0,[18],[],CC(C)[C@@H]1CC[C@@H](C)CC1=O,[0]
C00844,KEGG,"{u'e-': 156, u'H': 17, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14?/m1/s1",2,"[15, 16, 17]","[13.19, 12.21]",OC[C@H]1OC(OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C00845,KEGG,"{u'e-': 448, u'C': 26, u'H': 34, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20?,24-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.04, 5.39, 4.82, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00846,KEGG,"{u'e-': 84, u'H': 6, u'C': 6, u'O': 5}","InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)",0,"[6, 7, 8]","[4.24, 3.47]",[O-]C(=O)CCC(=O)CC(=O)[O-],"[-2, -1, 0]"
C00847,KEGG,"{u'e-': 96, u'H': 8, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",1,"[7, 8, 9, 10]","[11.91, 4.09, 2.55]",Cc1ncc(CO)c(C(=O)[O-])c1O,"[-2, -1, 0, 1]"
C00848,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)OC2(C)CCC1CC2=O,[0]
C00849,KEGG,"{u'e-': 48, u'H': 8, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",0,[8],[],CCOC(=O)C,[0]
C00850,KEGG,"{u'e-': 90, u'H': 5, u'C': 6, u'S': 1, u'O': 4}","InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",0,[5],[],[O-]S(=O)(=O)Oc1ccccc1,[-1]
C00852,KEGG,"{u'e-': 186, u'H': 17, u'C': 16, u'O': 9}","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",4,"[13, 14, 15, 16, 17, 18]","[13.84, 13.15, 12.47, 9.21, 3.33]",O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C00853,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;/m1./s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C00854,KEGG,"{u'e-': 56, u'H': 12, u'C': 6, u'O': 1}","InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",0,[12],[],OC1CCCCC1,[0]
C00855,KEGG,"{u'e-': 80, u'C': 5, u'H': 11, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",1,"[10, 11, 12]","[9.5, 2.53]",CSCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00856,KEGG,{},,0,[0],[],,[0]
C00857,KEGG,"{u'e-': 344, u'C': 21, u'H': 24, u'O': 15, u'N': 6, u'P': 2}","InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1",2,"[22, 23, 24, 25, 26, 27, 28]","[12.66, 11.7, 5.0, 3.38, 2.69, 1.81]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]4cccc(c4)C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1, 2]"
C00858,KEGG,"{u'e-': 140, u'H': 11, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",0,"[11, 12]",[6.48],COc1ccc(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-1, 0]"
C00859,KEGG,"{u'e-': 186, u'H': 23, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",0,"[23, 24]",[4.2],C[C@]12[C@H]3[C@H](C(=O)[O-])[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O,"[-1, 0]"
C00860,KEGG,"{u'e-': 76, u'H': 12, u'C': 6, u'O': 1, u'N': 3}","InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1",3,"[9, 10, 11, 12]","[13.45, 9.41, 7.12]",[NH3+][C@H](CO)Cc1c[nH]cn1,"[-2, -1, 0, 1]"
C00861,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1",2,"[10, 11, 12]","[13.87, 10.47]",C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO,"[-2, -1, 0]"
C00862,KEGG,"{u'e-': 396, u'H': 40, u'C': 34, u'O': 15, u'N': 4}","InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23?,24?,25-,26-/m0/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.21, 5.72, 5.31, 4.84, 4.04, 3.59, 3.19, 2.71]",[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc2)co1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00863,KEGG,{},,0,[0],[],,[0]
C00864,KEGG,"{u'e-': 118, u'H': 16, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",1,"[15, 16, 17, 18, 19]","[13.87, 5.08, 4.41, 2.37]",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],"[-2, -1, 0, 1, 2]"
C00865,KEGG,{},,0,[0],[],,[0]
C00868,KEGG,{},,0,[0],[],,[0]
C00869,KEGG,"{u'e-': 166, u'H': 33, u'C': 18, u'O': 3}","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)",0,"[33, 34]",[3.6],CCCCCCCCCCCCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C00870,KEGG,"{u'e-': 72, u'H': 5, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",1,"[4, 5]",[7.04],Oc1ccc(cc1)N(=O)=O,"[-1, 0]"
C00871,KEGG,{},,0,[0],[],,[0]
C00872,KEGG,"{u'e-': 62, u'H': 4, u'C': 3, u'O': 4, u'N': 1}","InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)",1,"[3, 4, 5, 6]","[8.5, 3.68, 0.45]",[NH3+]C(C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00873,KEGG,"{u'e-': 692, u'H': 89, u'C': 62, u'O': 14, u'N': 17}","InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1",1,"[88, 89, 90, 91, 92, 93, 94, 95, 96]","[11.91, 4.82, 4.39, 4.08, 3.8, 3.53, 3.23, 2.82]",CC[C@H](C)[C@H]([NH+]=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH+]=C([O-])[C@H](CCCNC(=[NH2+])N)[NH+]=C([O-])[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=[NH+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=[NH+][C@@H](CC(C)C)C(=O)[O-])[O-])[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C00875,KEGG,{},,0,[0],[],,[0]
C00876,KEGG,"{u'e-': 404, u'C': 29, u'H': 32, u'O': 18, u'N': 5, u'P': 1}","InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1",1,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[8.98, 5.81, 5.22, 4.42, 3.96, 3.48, 2.94, 1.77]",C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2c(ccc(O)c2)cc2c(=O)[nH]c(=O)nc12)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00877,KEGG,"{u'e-': 436, u'C': 25, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20?,24-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.45, 5.81, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00878,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00879,KEGG,"{u'e-': 110, u'H': 8, u'C': 6, u'O': 8}","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",2,"[6, 7, 8, 9, 10]","[13.34, 12.6, 3.54, 2.83]",O[C@@H]([C@@H](O)[C@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C00880,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C00881,KEGG,"{u'e-': 120, u'H': 13, u'C': 9, u'O': 4, u'N': 3}","InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",1,"[12, 13, 14, 15]","[13.9, 5.93, 2.55]",Nc1nc(=O)n(cc1)[C@H]1C[C@H](O)[C@@H](CO)O1,"[-1, 0, 1, 2]"
C00882,KEGG,"{u'e-': 360, u'C': 21, u'H': 33, u'O': 13, u'N': 7, u'P': 2, u'S': 1}","InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1",1,"[32, 33, 34, 35, 36, 37, 38, 39]","[10.11, 6.46, 5.1, 4.41, 3.69, 3.08, 1.85]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C00883,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15?,16-,17+,18?/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.84, 13.3, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C00884,KEGG,"{u'e-': 128, u'H': 16, u'C': 10, u'O': 3, u'N': 4}","InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20]","[12.96, 10.21, 6.79, 5.67, 3.51, 1.0]",[NH3+]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C00885,KEGG,"{u'e-': 118, u'H': 8, u'C': 10, u'O': 6}","InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1",1,"[7, 8, 9, 10]","[13.58, 4.19, 3.39]",O[C@@H]1[C@@H](OC(=C)C(=O)[O-])C=CC=C1C(=O)[O-],"[-3, -2, -1, 0]"
C00886,KEGG,{},,0,[0],[],,[0]
C00887,KEGG,"{u'e-': 22, u'O': 1, u'N': 2}",InChI=1S/N2O/c1-2-3,0,[0],[],[N-]=[N+]=O,[0]
C00888,KEGG,"{u'e-': 446, u'C': 26, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.47, 5.82, 5.01, 4.28, 3.61, 3.04, 1.89, 0.82]",CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C00889,KEGG,{},,0,[0],[],,[0]
C00891,KEGG,"{u'e-': 168, u'H': 34, u'C': 21, u'O': 1}","InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O,[0]
C00892,KEGG,"{u'e-': 170, u'H': 36, u'C': 21, u'O': 1}","InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1",0,[36],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO,[0]
C00893,KEGG,{},,0,[0],[],,[0]
C00894,KEGG,"{u'e-': 428, u'C': 24, u'H': 34, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.17, 5.61, 4.91, 3.8, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C00895,KEGG,"{u'e-': 480, u'C': 30, u'H': 35, u'O': 16, u'N': 15, u'P': 2}","InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1",0,"[35, 36, 37, 38, 39, 40]","[5.47, 4.99, 4.51, 2.13, 1.53]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4[C@@H](COP(=O)([O-])O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1, 2, 3]"
C00896,KEGG,"{u'e-': 176, u'C': 14, u'Cl': 1, u'H': 22, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1",2,"[20, 21, 22]","[10.4, 9.78]",Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)CCl,"[-1, 0, 1]"
C00897,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C00898,KEGG,"{u'e-': 78, u'H': 4, u'C': 4, u'O': 6}","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1",1,"[3, 4, 5, 6]","[13.03, 4.79, 2.72]",O[C@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C00899,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+",0,[30],[],C/C(=C\CO)/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C00900,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)",1,"[6, 7, 8]","[12.42, 3.45]",CC(=O)C(C)(O)C(=O)[O-],"[-2, -1, 0]"
C00902,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",0,"[9, 10]",[3.53],CCCCC(=O)C(=O)[O-],"[-1, 0]"
C00903,KEGG,"{u'e-': 70, u'H': 8, u'C': 9, u'O': 1}",InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,0,[8],[],O=CC=Cc1ccccc1,[0]
C00904,KEGG,"{u'e-': 468, u'C': 26, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19?,23-,26?/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.12, 5.55, 4.9, 3.9, 3.39, 2.9, 1.88, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00905,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1",2,"[7, 8, 9, 10]","[12.78, 10.29, 3.21]",OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C00906,KEGG,"{u'e-': 68, u'H': 8, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)",0,"[8, 9, 10, 11]","[5.74, 4.59, 3.24]",CC1CNC(=O)NC1=O,"[0, 1, 2, 3]"
C00908,KEGG,"{u'e-': 244, u'H': 44, u'C': 19, u'O': 7, u'N': 5}","InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1",8,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[13.84, 13.16, 12.55, 10.0, 9.54, 9.16, 8.72, 7.83]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C00909,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1",0,"[29, 30]",[4.49],CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-],"[-1, 0]"
C00911,KEGG,{},,0,[0],[],,[0]
C00912,KEGG,{},,0,[0],[],,[0]
C00913,KEGG,"{u'e-': 78, u'H': 7, u'C': 6, u'N': 5}","InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",0,"[7, 8]",[3.03],Cn1cnc(N)c2ncnc12,"[0, 1]"
C00915,KEGG,"{u'e-': 178, u'H': 22, u'C': 24, u'N': 2}","InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2",0,[22],[],C(c1ccccc1)[n+]1ccc(cc1)c1cc[n+](Cc2ccccc2)cc1,[2]
C00916,KEGG,"{u'e-': 218, u'C': 16, u'H': 20, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24]","[12.82, 9.53, 5.52, 3.66, 1.82, 0.52]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C00917,KEGG,{},,0,[0],[],,[0]
C00918,KEGG,"{u'e-': 166, u'C': 11, u'Cl': 2, u'H': 12, u'O': 5, u'N': 2}","InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1",1,"[11, 12, 13]","[13.62, 2.01]",OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O,"[-1, 0, 1]"
C00919,KEGG,"{u'e-': 98, u'C': 5, u'H': 13, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3",0,[13],[],C[N+](C)(C)CCO[S-](=O)(=O)=O,[0]
C00920,KEGG,"{u'e-': 560, u'C': 31, u'H': 46, u'O': 22, u'N': 10, u'P': 3, u'S': 2}","InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24?,29+/m0/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[5.91, 4.39, 3.94, 3.59, 3.23, 2.81, 1.87, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C00921,KEGG,"{u'e-': 164, u'H': 13, u'C': 14, u'O': 3, u'N': 6}","InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)",0,"[13, 14, 15, 16]","[4.94, 3.43, 0.36]",Nc1nc(=O)c2c(NCC(=N2)CNc2ccc(cc2)C(=O)[O-])[nH]1,"[-1, 0, 1, 2]"
C00922,KEGG,"{u'e-': 76, u'H': 6, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-",0,"[6, 7, 8]","[6.18, 3.36]",C/C(=C(\C)/C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C00923,KEGG,{},,0,[0],[],,[0]
C00924,KEGG,{},,0,[0],[],,[0]
C00925,KEGG,{},,0,[0],[],,[0]
C00927,KEGG,"{u'e-': 262, u'H': 22, u'C': 23, u'O': 9, u'N': 4}","InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17-,19+/m0/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[10.35, 9.61, 9.03, 4.2, 3.04, 1.77, 0.39]",[NH3+][C@@H](CCOc1ccc(cc1)C(=N[O-])C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00928,KEGG,"{u'e-': 42, u'H': 6, u'C': 2, u'S': 1, u'O': 1}","InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",1,"[5, 6]",[9.97],OCCS,"[-1, 0]"
C00929,KEGG,{},,0,[0],[],,[0]
C00930,KEGG,{},,0,[0],[],,[0]
C00931,KEGG,"{u'e-': 120, u'H': 13, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",1,"[12, 13, 14, 15]","[8.99, 4.4, 3.66]",[NH3+]Cc1c(CC(=O)[O-])c(CCC(=O)[O-])c[nH]1,"[-2, -1, 0, 1]"
C00933,KEGG,"{u'e-': 166, u'H': 24, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",1,"[23, 24]",[9.29],COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,"[0, 1]"
C00934,KEGG,{},,0,[0],[],,[0]
C00935,KEGG,"{u'e-': 278, u'C': 14, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.37, 12.67, 12.07, 7.59, 3.18, 1.73]",O[C@H]1[C@@H](O)C(O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C00936,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C00937,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1",0,[6],[],C[C@@H](O)C=O,[0]
C00938,KEGG,{},,0,[0],[],,[0]
C00939,KEGG,"{u'e-': 148, u'H': 14, u'C': 10, u'O': 4, u'N': 6}","InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1",2,"[12, 13, 14, 15]","[13.76, 12.55, 5.88]",Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,"[-2, -1, 0, 1]"
C00940,KEGG,"{u'e-': 76, u'H': 6, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)",1,"[5, 6, 7]","[12.59, 2.9]",NC(=O)CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C00941,KEGG,"{u'e-': 158, u'C': 9, u'H': 11, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1",1,"[10, 11, 12, 13, 14]","[12.75, 5.81, 2.51, 1.6]",Nc1nc(=O)n(cc1)[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O,"[-2, -1, 0, 1, 2]"
C00942,KEGG,"{u'e-': 178, u'C': 10, u'H': 11, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",1,"[10, 11, 12, 13, 14, 15]","[12.59, 6.07, 4.93, 1.84, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,"[-2, -1, 0, 1, 2, 3]"
C00943,KEGG,"{u'e-': 170, u'C': 10, u'H': 10, u'O': 7, u'N': 4, u'P': 1}","InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1",2,"[8, 9, 10, 11]","[12.64, 11.62, 1.84]",O[C@H]1[C@@H](O[C@@H]2COP(=O)([O-])O[C@@H]12)n1cnc2c1nc[nH]c2=O,"[-3, -2, -1, 0]"
C00944,KEGG,"{u'e-': 100, u'H': 9, u'C': 7, u'O': 6}","InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1",2,"[7, 8, 9, 10]","[13.58, 12.36, 3.3]",O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C00946,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",1,"[11, 12, 13, 14, 15]","[13.01, 5.79, 4.91, 0.68]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-3, -2, -1, 0, 1]"
C00949,KEGG,{},,0,[0],[],,[0]
C00950,KEGG,"{u'e-': 82, u'H': 10, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+",2,"[8, 9, 10]","[10.22, 9.62]",O[C@@H](CS)[C@H](O)CS,"[-2, -1, 0]"
C00951,KEGG,"{u'e-': 148, u'H': 24, u'C': 18, u'O': 2}","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",1,"[23, 24]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C00952,KEGG,{},,0,[0],[],,[0]
C00954,KEGG,"{u'e-': 92, u'H': 8, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",0,"[8, 9]",[4.66],[O-]C(=O)Cc1c[nH]c2ccccc12,"[-1, 0]"
C00955,KEGG,"{u'e-': 86, u'H': 11, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",0,[11],[],OCCc1c[nH]c2ccccc12,[0]
C00956,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",1,"[9, 10, 11, 12]","[9.53, 4.42, 2.01]",[NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C00957,KEGG,"{u'e-': 62, u'H': 3, u'C': 3, u'S': 1, u'O': 3}","InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)",1,"[2, 3, 4]","[9.61, 2.91]",[O-]C(=O)C(=O)CS,"[-2, -1, 0]"
C00958,KEGG,{},,0,[0],[],,[0]
C00959,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1",0,"[31, 32]",[4.3],CCCCC[C@H](O)C=CC1=C(CCCCCCC(=O)[O-])C(=O)CC1,"[-1, 0]"
C00960,KEGG,{},,0,[0],[],,[0]
C00961,KEGG,"{u'e-': 168, u'H': 12, u'C': 18, u'O': 6}","InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1",1,"[11, 12]",[8.38],COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(O)cccc1o2,"[-1, 0]"
C00962,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00963,KEGG,{},,0,[0],[],,[0]
C00964,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1",0,[16],[],CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1,[0]
C00965,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.82, 13.41, 13.08, 12.76, 12.38, 11.96, 11.21]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C00966,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)",0,"[9, 10]",[3.25],CC(C)(CO)C(=O)C(=O)[O-],"[-1, 0]"
C00968,KEGG,"{u'e-': 162, u'C': 10, u'H': 11, u'O': 5, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1",0,"[11, 12, 13]","[5.0, 1.86]",Nc1c2ncn([C@H]3C[C@@H]4OP(=O)([O-])OC[C@H]4O3)c2ncn1,"[-1, 0, 1]"
C00969,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2",0,[6],[],OCCC=O,[0]
C00971,KEGG,"{u'e-': 86, u'H': 7, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3",1,"[6, 7, 8]","[9.3, 4.27]",Cc1ncc2COC(=O)c2c1O,"[-1, 0, 1]"
C00972,KEGG,{},,0,[0],[],,[0]
C00973,KEGG,"{u'e-': 344, u'H': 40, u'C': 24, u'O': 20}","InChI=1S/C24H40O20/c1-5-9(28)19-24(44-35)43-20(5)39-16-6(2-25)36-21(13(32)10(16)29)40-17-7(3-26)37-22(14(33)11(17)30)41-18-8(4-27)38-23(42-19)15(34)12(18)31/h5-35H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1",6,"[34, 35, 36, 37, 38, 39, 40]","[13.69, 13.31, 12.7, 12.31, 11.92, 11.38]",C[C@@H]1[C@@H](O)[C@H]2O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]1O[C@@H]2OO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,"[-6, -5, -4, -3, -2, -1, 0]"
C00974,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",4,"[8, 9, 10, 11, 12]","[12.34, 9.73, 9.13, 7.75]",O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C00975,KEGG,"{u'e-': 76, u'H': 2, u'C': 4, u'O': 6}","InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+",1,"[1, 2, 3, 4]","[10.49, 3.29, 2.45]",OC(C(=O)[O-])C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C00976,KEGG,"{u'e-': 320, u'C': 16, u'H': 20, u'O': 17, u'N': 5, u'P': 2}","InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24, 25]","[12.8, 12.17, 6.13, 4.95, 3.55, 2.91, 1.72]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C00977,KEGG,"{u'e-': 108, u'H': 14, u'C': 11, u'O': 1, u'N': 3}","InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",2,"[12, 13, 14]","[13.29, 8.56]",NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12,"[-1, 0, 1]"
C00978,KEGG,"{u'e-': 116, u'H': 14, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)",1,"[13, 14, 15, 16]","[9.56, 6.61, 4.59]",CC(=O)NCCc1c[nH]c2ccc(O)cc12,"[-1, 0, 1, 2]"
C00979,KEGG,"{u'e-': 78, u'H': 9, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1",1,"[8, 9, 10]","[8.6, 1.86]",CC(=O)OC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C00980,KEGG,{},,0,[0],[],,[0]
C00982,KEGG,"{u'e-': 214, u'H': 21, u'C': 26, u'O': 2, u'N': 3}","InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2",2,"[19, 20, 21]","[11.59, 9.45]",Oc1ccc(cc1)c1cn2c(=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)[nH]1,"[-2, -1, 0]"
C00984,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C00985,KEGG,"{u'e-': 63, u'H': 4, u'C': 7, u'O': 2}","InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/q;+1",0,"[4, 5]",[4.21],[O-]C(=O)C1=CC=C=C[CH]1,"[-1, 0]"
C00986,KEGG,"{u'e-': 42, u'H': 12, u'C': 3, u'N': 2}",InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,2,"[10, 11, 12]","[10.47, 8.71]",[NH3+]CCC[NH3+],"[0, 1, 2]"
C00988,KEGG,"{u'e-': 80, u'H': 2, u'C': 2, u'O': 6, u'P': 1}","InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",0,"[2, 3, 4, 5]","[6.37, 3.6, 1.14]",[O-]C(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C00989,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)",0,"[7, 8]",[4.44],OCCCC(=O)[O-],"[-1, 0]"
C00990,KEGG,"{u'e-': 64, u'H': 13, u'C': 5, u'O': 1, u'N': 2}","InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)",2,"[11, 12, 13, 14]","[13.83, 10.21, 0.27]",NC(=O)CCCC[NH3+],"[-1, 0, 1, 2]"
C00991,KEGG,{},,0,[0],[],,[0]
C00992,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;;/m1../s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C00993,KEGG,"{u'e-': 86, u'H': 12, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1",1,"[11, 12, 13, 14, 15]","[9.57, 4.37, 3.45, 0.04]",C[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C00994,KEGG,"{u'e-': 156, u'H': 12, u'C': 13, u'O': 8}","InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1",1,"[11, 12, 13, 14]","[13.0, 3.8, 2.71]",C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(=O)[O-])(C=C1)C(=O)[O-],"[-3, -2, -1, 0]"
C00995,KEGG,{},,0,[0],[],,[0]
C00996,KEGG,{},,0,[0],[],,[0]
C00997,KEGG,{},,0,[0],[],,[0]
C00998,KEGG,{},,0,[0],[],,[0]
C00999,KEGG,{},,0,[0],[],,[0]
C01000,KEGG,{},,0,[0],[],,[0]
C01001,KEGG,"{u'e-': 410, u'H': 39, u'C': 35, u'O': 16, u'N': 4}","InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24?,25?,26-,27-/m0/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.09, 5.57, 5.09, 4.38, 3.97, 3.63, 3.3, 2.87]",[O-]C(=O)CCC(C(CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01002,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OCC1OC(OP(=O)([O-])[O-])C(O)C(O)C1O,"[-4, -3, -2, -1, 0]"
C01003,KEGG,{},,0,[0],[],,[0]
C01004,KEGG,"{u'e-': 72, u'H': 7, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3",0,"[7, 8]",[2.78],C[n+]1cccc(c1)C(=O)[O-],"[0, 1]"
C01005,KEGG,"{u'e-': 96, u'C': 3, u'H': 6, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",1,"[5, 6, 7, 8, 9]","[9.39, 6.5, 2.07, 1.2]",[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C01007,KEGG,"{u'e-': 200, u'H': 22, u'C': 17, u'O': 6, u'N': 4}","InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1",3,"[19, 20, 21, 22]","[13.95, 13.02, 12.4]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1c([nH]2)c(=O)[nH]c(=O)[nH]1,"[-3, -2, -1, 0]"
C01008,KEGG,"{u'e-': 42, u'H': 9, u'C': 3, u'S': 1}",InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1,0,[9],[],C[S+](C)C,[1]
C01009,KEGG,"{u'e-': 286, u'C': 15, u'H': 22, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10-,11+,12-,13-,14-/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24]","[13.94, 13.13, 12.44, 7.59, 3.18, 1.74]",OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C01010,KEGG,"{u'e-': 54, u'H': 3, u'C': 2, u'O': 3, u'N': 2}","InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)",0,"[3, 4, 5, 6]","[3.92, 2.46, 0.21]",NC(=O)NC(=O)[O-],"[-1, 0, 1, 2]"
C01011,KEGG,"{u'e-': 468, u'C': 26, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19?,23-,26+/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.12, 5.55, 4.9, 3.9, 3.39, 2.9, 1.88, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01012,KEGG,"{u'e-': 70, u'H': 10, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1",1,"[9, 10]",[12.23],CC1(C)COC(=O)[C@@H]1O,"[-1, 0]"
C01013,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",0,"[5, 6]",[4.2],OCCC(=O)[O-],"[-1, 0]"
C01014,KEGG,"{u'e-': 82, u'H': 12, u'C': 9, u'O': 2}","InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3",2,"[10, 11, 12]","[13.11, 9.61]",CC(C)c1c(O)c(O)ccc1,"[-2, -1, 0]"
C01015,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1",1,"[8, 9, 10]","[10.62, 1.64]",O[C@@H]1C[NH2+][C@@H](C1)C(=O)[O-],"[-1, 0, 1]"
C01016,KEGG,{},,0,[0],[],,[0]
C01017,KEGG,"{u'e-': 116, u'H': 12, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",2,"[10, 11, 12, 13]","[9.8, 9.18, 2.15]",[NH3+]C(Cc1c[nH]c2ccc(O)cc12)C(=O)[O-],"[-2, -1, 0, 1]"
C01018,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C01019,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01020,KEGG,"{u'e-': 72, u'H': 4, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",1,"[3, 4, 5, 6]","[11.48, 3.77, 0.51]",[O-]C(=O)c1c[nH]c(=O)cc1,"[-2, -1, 0, 1]"
C01021,KEGG,{},,0,[0],[],,[0]
C01022,KEGG,{},,0,[0],[],,[0]
C01023,KEGG,"{u'e-': 312, u'H': 44, u'C': 21, u'O': 12, u'N': 7}","InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16-,17-,18?,21+/m0/s1",4,"[40, 41, 42, 43, 44]","[12.22, 11.65, 11.13, 8.1]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1C(OC2[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)CO,"[-1, 0, 1, 2, 3]"
C01024,KEGG,"{u'e-': 450, u'H': 38, u'C': 40, u'O': 17, u'N': 4}","InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[5.16, 4.78, 4.53, 4.31, 4.1, 3.88, 3.63, 3.25]",OCc1c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc2c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc4c(CC(=O)[O-])c(CCC(=O)[O-])c[nH]4)[nH]3)[nH]2)[nH]1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C01025,KEGG,{},,0,[0],[],,[0]
C01026,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",1,"[8, 9, 10]","[9.69, 1.88]",C[NH+](C)CC(=O)[O-],"[-1, 0, 1]"
C01028,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1",1,"[13, 14, 15, 16]","[9.53, 5.06, 2.45]",[NH3+][C@@H](CCCCNO)C(=O)[O-],"[-1, 0, 1, 2]"
C01029,KEGG,"{u'e-': 104, u'H': 23, u'C': 9, u'O': 1, u'N': 3}","InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",3,"[20, 21, 22, 23, 24]","[10.8, 8.47, 7.22, 5.12]",CC(=O)NCCCC[NH2+]CCC[NH3+],"[-1, 0, 1, 2, 3]"
C01031,KEGG,"{u'e-': 176, u'C': 11, u'H': 16, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1",1,"[15, 16, 17, 18, 19, 20, 21]","[9.54, 5.54, 4.06, 3.2, 1.83, 1.24]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C01032,KEGG,{},,0,[0],[],,[0]
C01033,KEGG,"{u'e-': 446, u'C': 26, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20?,24-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.5, 5.83, 5.02, 4.32, 3.63, 3.05, 1.89, 0.82]",CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01034,KEGG,"{u'e-': 150, u'H': 28, u'C': 19, u'O': 1}","InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,15-17H,3-4,6-12H2,1-2H3",0,[28],[],CC12CCCC1C1CC=C3CC(=O)CCC3(C)C1CC2,[0]
C01035,KEGG,"{u'e-': 78, u'H': 11, u'C': 5, u'O': 2, u'N': 3}","InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",1,"[10, 11, 12]","[12.54, 4.24]",NC(=[NH2+])NCCCC(=O)[O-],"[-1, 0, 1]"
C01036,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-",1,"[5, 6, 7, 8]","[9.46, 3.82, 2.72]",[O-]C(=O)CC(=O)CC(=O)C=CC(=O)[O-],"[-3, -2, -1, 0]"
C01037,KEGG,"{u'e-': 104, u'H': 21, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)",2,"[19, 20, 21, 22]","[9.97, 7.33, 4.73]",CC([NH3+])C([NH3+])CCCCCC(=O)[O-],"[-1, 0, 1, 2]"
C01040,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",3,"[7, 8, 9, 10]","[13.93, 13.17, 11.62]",OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C01041,KEGG,"{u'e-': 91, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1",2,"[5, 6, 7, 8]","[13.33, 12.65, 5.39]",[O]C1[C@H](OC(=O)C1=O)[C@@H](O)CO,"[-2, -1, 0, 1]"
C01042,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",0,"[7, 8, 9, 10, 11]","[5.96, 5.14, 3.45, 0.66]",CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01043,KEGG,"{u'e-': 70, u'H': 7, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)",0,"[7, 8]",[4.15],CN(CC(=O)[O-])C(=O)N,"[-1, 0]"
C01044,KEGG,"{u'e-': 84, u'H': 5, u'C': 5, u'O': 5, u'N': 1}","InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1",0,"[5, 6, 7, 8, 9]","[5.29, 4.06, 3.18, 0.88]",[O-]C(=O)C[C@H](NC=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01045,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",0,"[7, 8, 9, 10, 11]","[4.55, 3.91, 3.23, 1.32]",[O-]C(=O)CC[C@H](NC=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01046,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1",1,"[9, 10, 11, 12]","[10.62, 4.38, 1.58]",C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C01047,KEGG,"{u'e-': 94, u'H': 14, u'C': 7, u'O': 3, u'N': 2}","InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1",1,"[13, 14, 15, 16, 17]","[9.54, 6.68, 4.58, 2.15]",CCNC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C01048,KEGG,"{u'e-': 126, u'H': 17, u'C': 10, u'O': 4, u'P': 1}","InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+",0,"[17, 18, 19]","[6.81, 1.79]",CC(=CCC/C(=C/COP(=O)([O-])[O-])/C)C,"[-2, -1, 0]"
C01050,KEGG,"{u'e-': 354, u'C': 20, u'H': 28, u'O': 19, u'N': 3, u'P': 2}","InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1",3,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.16, 12.45, 7.6, 5.68, 3.78, 3.05, 1.73]",C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C01051,KEGG,"{u'e-': 440, u'H': 36, u'C': 40, u'O': 16, u'N': 4}","InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[5.12, 4.75, 4.49, 4.27, 4.06, 3.84, 3.59, 3.21]",[O-]C(=O)CCc1c2Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c(Cc4c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc5c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc([nH]2)c1CC(=O)[O-])[nH]5)[nH]4)[nH]3,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C01053,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)",1,"[8, 9, 10]","[13.69, 3.75]",CC(C)(C=O)C(O)C(=O)[O-],"[-2, -1, 0]"
C01054,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1",0,[50],[],CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@@H]1OC1(C)C)/C)/C)C,[0]
C01056,KEGG,"{u'e-': 96, u'H': 15, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1",2,"[13, 14, 15, 16]","[11.17, 8.43, 0.04]",C[NH+]1CCC[C@H]1c1c[nH]c(=O)cc1,"[-1, 0, 1, 2]"
C01058,KEGG,{},,0,[0],[],,[0]
C01059,KEGG,"{u'e-': 58, u'H': 5, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)",2,"[3, 4, 5, 6]","[13.06, 9.23, 2.27]",Oc1c[nH]c(=O)cc1,"[-2, -1, 0, 1]"
C01060,KEGG,"{u'e-': 200, u'C': 9, u'I': 2, u'H': 9, u'O': 3, u'N': 1}","InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",2,"[7, 8, 9, 10]","[9.45, 7.25, 0.48]",[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C01061,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+",1,"[5, 6, 7, 8]","[9.46, 3.89, 3.05]",[O-]C(=O)CC(=O)CC(=O)C=CC(=O)[O-],"[-3, -2, -1, 0]"
C01062,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)",2,"[7, 8, 9, 10]","[13.6, 10.19, 3.24]",OCC(=O)C(O)C(O)C(O)C(=O)[O-],"[-3, -2, -1, 0]"
C01063,KEGG,"{u'e-': 476, u'C': 28, u'H': 41, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23?,27-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.17, 5.62, 4.97, 4.29, 3.69, 3.09, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01064,KEGG,{},,0,[0],[],,[0]
C01066,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}",InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2,1,"[7, 8]",[8.18],O=C1CCCC(=O)C1,"[-1, 0]"
C01067,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'S': 1, u'O': 9}","InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m1/s1",3,"[8, 9, 10, 11]","[13.61, 12.69, 11.3]",O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1]"
C01068,KEGG,"{u'e-': 122, u'H': 11, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1",2,"[9, 10, 11, 12, 13]","[13.78, 12.77, 6.52, 1.49]",OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C01069,KEGG,"{u'e-': 174, u'C': 14, u'H': 19, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1",3,"[16, 17, 18, 19, 20]","[13.47, 12.58, 9.04, 0.67]",OC[C@H]1O[C@@H](S/C(=N\O)/Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C01070,KEGG,{},,0,[0],[],,[0]
C01071,KEGG,{},,0,[0],[],,[0]
C01073,KEGG,"{u'e-': 70, u'H': 8, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)",0,"[8, 9, 10, 11]","[6.54, 4.73, 3.63]",CC(=O)NCCC(=O)[O-],"[-1, 0, 1, 2]"
C01074,KEGG,{},,0,[0],[],,[0]
C01075,KEGG,"{u'e-': 136, u'C': 6, u'H': 12, u'O': 8, u'N': 1, u'S': 1}","InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[12.97, 11.68, 8.8]",OC[C@H]1OC(O)[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1]"
C01076,KEGG,{},,0,[0],[],,[0]
C01077,KEGG,"{u'e-': 86, u'H': 11, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1",1,"[10, 11, 12]","[9.46, 2.02]",CC(=O)OCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01078,KEGG,{},,0,[0],[],,[0]
C01079,KEGG,"{u'e-': 304, u'H': 38, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)",0,"[38, 39, 40]","[4.67, 4.07]",Cc1c2Cc3c(C)c(C=C)c(Cc4c(C)c(C=C)c(Cc5c(C)c(CCC(=O)[O-])c(Cc([nH]2)c1CCC(=O)[O-])[nH]5)[nH]4)[nH]3,"[-2, -1, 0]"
C01080,KEGG,"{u'e-': 406, u'C': 29, u'H': 34, u'O': 18, u'N': 5, u'P': 1}","InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1",2,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[12.41, 9.67, 5.63, 4.46, 3.97, 3.49, 2.94, 1.77]",C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2c(Cc3c1cc(O)cc3)c(=O)[nH]c(=O)[nH]2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C01081,KEGG,"{u'e-': 180, u'C': 12, u'H': 16, u'O': 4, u'N': 4, u'P': 1, u'S': 1}","InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1",1,"[15, 16, 17, 18, 19, 20]","[11.59, 6.82, 6.1, 2.92, 1.63]",Cc1c(CCOP(=O)([O-])[O-])sc[n+]1Cc1cnc(C)nc1N,"[-2, -1, 0, 1, 2, 3]"
C01083,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.45, 12.98, 12.43, 11.91]",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C01086,KEGG,{},,0,[0],[],,[0]
C01087,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1",0,"[6, 7, 8]","[4.16, 3.28]",O[C@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C01088,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1",1,"[7, 8, 9, 10]","[13.86, 5.36, 3.54]",CC(C)([C@@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C01089,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",0,"[7, 8]",[4.41],C[C@@H](O)CC(=O)[O-],"[-1, 0]"
C01090,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15?,16?,17?,18?,19?/m1/s1",0,[32],[],CC12C[C@H](O)CC1C1CCC3CC(O)CCC3(C)C1CC2,[0]
C01091,KEGG,"{u'e-': 222, u'H': 31, u'C': 23, u'O': 5, u'N': 2}","InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1",3,"[28, 29, 30, 31]","[13.97, 10.9, 8.46]",CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5c4ccc(OC)c5)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23,"[-2, -1, 0, 1]"
C01092,KEGG,"{u'e-': 102, u'H': 17, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)",1,"[16, 17, 18]","[8.08, 4.45]",CC([NH3+])C(=O)CCCCCC(=O)[O-],"[-1, 0, 1]"
C01093,KEGG,"{u'e-': 180, u'H': 20, u'C': 12, u'O': 11}","InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,12?/m1/s1",4,"[16, 17, 18, 19, 20]","[13.71, 13.1, 12.29, 11.53]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C01094,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",2,"[9, 10, 11, 12, 13]","[12.74, 10.29, 6.19, 1.16]",OC[C@H]1OC(O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C01095,KEGG,"{u'e-': 160, u'H': 10, u'C': 5, u'O': 11, u'P': 2}","InChI=1S/C5H12O11P2/c6-3-2(15-5(8)4(3)7)1-14-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",3,"[7, 8, 9, 10, 11, 12]","[12.91, 11.31, 7.42, 3.21, 1.77]",O[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01096,KEGG,"{u'e-': 138, u'H': 13, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",2,"[11, 12, 13, 14, 15]","[13.4, 12.59, 6.52, 1.49]",OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C01097,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.99, 12.73, 10.28, 6.25, 1.22]",OCC1(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01099,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1",2,"[9, 10, 11, 12, 13]","[13.96, 11.34, 6.21, 1.18]",C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C01100,KEGG,"{u'e-': 116, u'C': 6, u'H': 11, u'O': 4, u'N': 3, u'P': 1}","InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1",2,"[9, 10, 11, 12, 13, 14]","[12.93, 9.86, 6.91, 6.31, 1.59]",[NH3+][C@H](COP(=O)([O-])[O-])Cc1c[nH]cn1,"[-3, -2, -1, 0, 1, 2]"
C01101,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1",2,"[7, 8, 9, 10, 11]","[13.95, 11.48, 6.5, 1.48]",OCC(=O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C01102,KEGG,"{u'e-': 104, u'C': 4, u'H': 8, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1",1,"[7, 8, 9, 10, 11]","[9.46, 6.89, 2.28, 1.52]",[NH3+][C@@H](CCOP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C01103,KEGG,"{u'e-': 190, u'C': 10, u'H': 10, u'O': 11, u'N': 2, u'P': 1}","InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1",2,"[8, 9, 10, 11, 12, 13]","[12.56, 7.36, 6.32, 3.45, 1.22]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1c(=O)[nH]c(=O)cc1C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C01104,KEGG,"{u'e-': 42, u'H': 9, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",0,"[9, 10]",[4.66],CN(=O)(C)C,"[0, 1]"
C01107,KEGG,"{u'e-': 120, u'H': 10, u'C': 6, u'O': 7, u'P': 1}","InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1",0,"[10, 11, 12, 13]","[6.85, 4.27, 1.71]",C[C@@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-],"[-3, -2, -1, 0]"
C01108,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",2,"[4, 5, 6]","[11.3, 8.94]",Oc1cccc(O)c1O,"[-2, -1, 0]"
C01109,KEGG,"{u'e-': 84, u'H': 10, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1",2,"[8, 9, 10, 11, 12]","[12.5, 9.48, 2.15, 0.99]",NC(=O)C(=C)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01110,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)",1,"[8, 9, 10]","[9.79, 3.11]",[NH3+]CCCC(=O)C(=O)[O-],"[-1, 0, 1]"
C01111,KEGG,"{u'e-': 114, u'H': 6, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)",3,"[3, 4, 5, 6, 7, 8]","[12.15, 10.57, 7.78, 5.59, 1.14]",Oc1ccc2c(O)cc(nc2c1O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C01112,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1",2,"[7, 8, 9, 10, 11]","[13.45, 12.34, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C=O,"[-4, -3, -2, -1, 0]"
C01113,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",OC1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01114,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1",2,"[6, 7, 8]","[13.66, 11.63]",OC[C@@H]1OC(=O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C01115,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1",3,"[7, 8, 9, 10]","[13.93, 13.17, 11.62]",OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01117,KEGG,{},,0,[0],[],,[0]
C01118,KEGG,"{u'e-': 116, u'H': 12, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",1,"[11, 12, 13, 14]","[9.46, 4.11, 1.69]",[NH3+][C@@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C01119,KEGG,"{u'e-': 80, u'H': 8, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1",1,"[7, 8]",[13.48],O[C@H]1CSSC[C@@H]1O,"[-1, 0]"
C01120,KEGG,"{u'e-': 210, u'C': 18, u'H': 39, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1",1,"[38, 39, 40, 41]","[9.75, 6.55, 1.52]",CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C01121,KEGG,"{u'e-': 180, u'C': 8, u'H': 19, u'O': 7, u'N': 6, u'P': 1}","InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1",2,"[17, 18, 19, 20, 21]","[12.1, 11.48, 6.16, 1.13]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@H]1O,"[-2, -1, 0, 1, 2]"
C01122,KEGG,{},,0,[0],[],,[0]
C01123,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1",0,[16],[],CC(=C)[C@H]1CCC(=C[C@@H]1O)C,[0]
C01124,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1",1,"[29, 30]",[13.8],C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21,"[-1, 0]"
C01125,KEGG,"{u'e-': 68, u'H': 8, u'C': 6, u'O': 3}","InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3",0,[8],[],CC1(C)COC(=O)C1=O,[0]
C01126,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+",0,[26],[],CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C,[0]
C01127,KEGG,"{u'e-': 84, u'H': 4, u'C': 5, u'O': 6}","InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)",0,"[4, 5, 6]","[3.33, 2.45]",OC(CC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C01131,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5-,6-/m0/s1",2,"[9, 10, 11, 12, 13]","[13.96, 11.34, 6.21, 1.18]",C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C01132,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C01133,KEGG,"{u'e-': 126, u'H': 14, u'C': 8, u'O': 7, u'N': 1}","InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[13.87, 12.84, 5.76, 3.55, 0.12]",CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C01134,KEGG,"{u'e-': 190, u'C': 11, u'H': 21, u'O': 7, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.9, 10.11, 7.03, 6.37, 5.48, 4.09, 2.41, 1.61]",CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01135,KEGG,{},,0,[0],[],,[0]
C01136,KEGG,"{u'e-': 134, u'C': 10, u'H': 19, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)",2,"[17, 18, 19]","[13.17, 10.19]",CC(=O)SC(CCS)CCCCC(=O)N,"[-2, -1, 0]"
C01137,KEGG,"{u'e-': 188, u'C': 14, u'H': 24, u'O': 3, u'N': 6, u'S': 1}","InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24+/m1/s1",3,"[21, 22, 23, 24, 25]","[13.95, 12.45, 10.09, 4.99]",C[S@@+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-1, 0, 1, 2, 3]"
C01138,KEGG,"{u'e-': 350, u'C': 21, u'H': 41, u'O': 15, u'N': 7, u'P': 1}","InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15-,16?,17?,18?,21+/m0/s1",4,"[37, 38, 39, 40, 41, 42, 43]","[11.95, 11.44, 10.91, 8.01, 6.17, 1.15]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)C=O,"[-3, -2, -1, 0, 1, 2, 3]"
C01139,KEGG,{},,0,[0],[],,[0]
C01140,KEGG,{},,0,[0],[],,[0]
C01141,KEGG,{},,0,[0],[],,[0]
C01142,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",2,"[13, 14, 15, 16]","[10.71, 10.04, 4.25]",[NH3+]CCC[C@H]([NH3+])CC(=O)[O-],"[-1, 0, 1, 2]"
C01143,KEGG,"{u'e-': 160, u'H': 11, u'C': 6, u'O': 10, u'P': 2}","InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1",1,"[10, 11, 12, 13, 14]","[7.57, 4.21, 3.16, 1.78]",C[C@@](O)(CCOP(=O)([O-])OP(=O)(O)[O-])CC(=O)[O-],"[-4, -3, -2, -1, 0]"
C01144,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20?,24+/m0/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C01146,KEGG,"{u'e-': 54, u'H': 3, u'C': 3, u'O': 4}","InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)",1,"[2, 3, 4]","[12.67, 3.04]",OC(C=O)C(=O)[O-],"[-2, -1, 0]"
C01147,KEGG,"{u'e-': 62, u'H': 10, u'C': 6, u'O': 2}","InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2",1,"[9, 10]",[13.41],OC1CCCCC1=O,"[-1, 0]"
C01149,KEGG,"{u'e-': 72, u'H': 16, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1",0,[16],[],C[N+](C)(C)CCCC=O,[1]
C01151,KEGG,"{u'e-': 160, u'H': 8, u'C': 5, u'O': 11, u'P': 2}","InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1",2,"[6, 7, 8, 9, 10, 11, 12]","[13.91, 12.29, 6.54, 5.93, 1.49, 0.89]",O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C01152,KEGG,"{u'e-': 90, u'H': 11, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",1,"[10, 11, 12, 13]","[9.43, 6.46, 1.96]",Cn1cncc1C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C01153,KEGG,{},,0,[0],[],,[0]
C01155,KEGG,"{u'e-': 236, u'H': 7, u'C': 15, u'S': 2, u'O': 13}","InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)",2,"[5, 6, 7, 8]","[9.26, 7.93, 6.36]",Oc1c(OS(=O)(=O)[O-])cc(cc1)c1c(OS(=O)(=O)[O-])c(=O)c2c(O)cc([O-])cc2o1,"[-5, -4, -3, -2]"
C01156,KEGG,"{u'e-': 236, u'H': 7, u'C': 15, u'S': 2, u'O': 13}","InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)",2,"[5, 6, 7, 8]","[9.71, 7.95, 6.36]",Oc1c(OS(=O)(=O)[O-])ccc(c1)c1c(OS(=O)(=O)[O-])c(=O)c2c(O)cc([O-])cc2o1,"[-5, -4, -3, -2]"
C01157,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",1,"[8, 9, 10]","[10.62, 1.64]",O[C@H]1C[NH2+][C@@H](C1)C(=O)[O-],"[-1, 0, 1]"
C01158,KEGG,"{u'e-': 174, u'H': 16, u'C': 13, u'O': 10}","InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1",5,"[11, 12, 13, 14, 15, 16]","[13.77, 13.1, 12.23, 11.24, 8.08]",OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01159,KEGG,"{u'e-': 136, u'H': 3, u'C': 3, u'O': 10, u'P': 2}","InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",0,"[3, 4, 5, 6, 7, 8]","[6.41, 5.66, 3.52, 1.25, 0.48]",[O-]C(=O)[C@@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C01161,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",2,"[5, 6, 7, 8]","[12.74, 9.29, 3.61]",Oc1c(O)cc(CC(=O)[O-])cc1,"[-3, -2, -1, 0]"
C01162,KEGG,"{u'e-': 82, u'H': 9, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1",1,"[8, 9, 10, 11]","[8.84, 2.46, 1.18]",[NH3+][C@@H](Cn1cccn1)C(=O)[O-],"[-1, 0, 1, 2]"
C01163,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+",0,"[3, 4, 5, 6]","[4.53, 3.9, 3.27]",[O-]C(=O)/C=C\C(=C/C(=O)[O-])\C(=O)[O-],"[-3, -2, -1, 0]"
C01164,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01165,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1",1,"[8, 9, 10]","[9.11, 2.12]",[NH3+][C@@H](CCC=O)C(=O)[O-],"[-1, 0, 1]"
C01166,KEGG,{},,0,[0],[],,[0]
C01167,KEGG,{},,0,[0],[],,[0]
C01168,KEGG,"{u'e-': 168, u'C': 9, u'H': 11, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.75, 12.73, 11.54, 6.25, 1.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])c1c[nH]c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C01169,KEGG,"{u'e-': 164, u'C': 12, u'H': 20, u'O': 4, u'N': 1, u'S': 2}","InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)",2,"[18, 19, 20, 21]","[13.26, 10.06, 4.22]",NC(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-],"[-3, -2, -1, 0]"
C01170,KEGG,"{u'e-': 316, u'C': 17, u'H': 25, u'O': 17, u'N': 3, u'P': 2}","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.91, 13.04, 12.4, 7.59, 5.66, 3.18, 1.73]",CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C01171,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2?,3?,4?,5?,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OCC1O[C@H](OP(=O)([O-])[O-])C(O)C(O)C1O,"[-4, -3, -2, -1, 0]"
C01172,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01173,KEGG,"{u'e-': 92, u'H': 8, u'C': 10, u'O': 3}","InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H",3,"[5, 6, 7, 8]","[10.6, 9.7, 8.58]",Oc1cc2cccc(O)c2c(O)c1,"[-3, -2, -1, 0]"
C01175,KEGG,"{u'e-': 204, u'H': 22, u'C': 17, u'O': 10}","InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1",3,"[19, 20, 21, 22]","[13.19, 12.2, 9.29]",COc1cc(C=CC(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,"[-3, -2, -1, 0]"
C01176,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",1,"[29, 30]",[12.7],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C01177,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.73, 13.01, 12.37, 6.19, 1.16]",O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01179,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",1,"[6, 7, 8]","[9.5, 2.91]",Oc1ccc(CC(=O)C(=O)[O-])cc1,"[-2, -1, 0]"
C01180,KEGG,"{u'e-': 78, u'H': 7, u'C': 5, u'S': 1, u'O': 3}","InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",0,"[7, 8]",[3.3],CSCCC(=O)C(=O)[O-],"[-1, 0]"
C01181,KEGG,"{u'e-': 80, u'H': 15, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",0,"[15, 16]",[4.46],C[N+](C)(C)CCCC(=O)[O-],"[0, 1]"
C01182,KEGG,"{u'e-': 160, u'H': 8, u'C': 5, u'O': 11, u'P': 2}","InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1",1,"[7, 8, 9, 10, 11, 12]","[12.05, 6.68, 6.03, 1.65, 1.0]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)C(=O)COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C01183,KEGG,"{u'e-': 74, u'H': 11, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3",0,"[11, 12]",[4.64],CN(=O)(C)c1ccccc1,"[0, 1]"
C01185,KEGG,"{u'e-': 174, u'C': 11, u'H': 12, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[13.73, 11.72, 6.24, 2.77, 1.2]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])[n+]1cccc(c1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C01186,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1",2,"[13, 14, 15, 16]","[10.75, 8.99, 4.25]",C[C@H]([NH3+])C[C@H]([NH3+])CC(=O)[O-],"[-1, 0, 1, 2]"
C01187,KEGG,"{u'e-': 126, u'H': 13, u'C': 8, u'O': 8}","InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)",2,"[11, 12, 13, 14]","[13.46, 12.63, 2.9]",OCC(O)C(O)C(O)C(O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C01188,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",0,"[7, 8]",[4.37],CC(CO)C(=O)[O-],"[-1, 0]"
C01189,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01190,KEGG,{},,0,[0],[],,[0]
C01191,KEGG,"{u'e-': 312, u'H': 52, u'C': 30, u'O': 8, u'P': 1}","InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30+/m1/s1",2,"[50, 51, 52, 53]","[13.4, 12.24, 1.62]",CC(CCOP(=O)([O-])O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0]"
C01192,KEGG,"{u'e-': 222, u'H': 35, u'C': 19, u'O': 7, u'P': 1}","InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)",0,"[35, 36, 37]","[6.22, 1.19]",CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C01194,KEGG,{},,0,[0],[],,[0]
C01196,KEGG,{},,0,[0],[],,[0]
C01197,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",2,"[5, 6, 7, 8]","[12.69, 9.28, 3.64]",Oc1c(O)cc(C=CC(=O)[O-])cc1,"[-3, -2, -1, 0]"
C01198,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",1,"[8, 9, 10]","[9.37, 4.22]",Oc1ccccc1CCC(=O)[O-],"[-2, -1, 0]"
C01199,KEGG,{},,0,[0],[],,[0]
C01200,KEGG,{},,0,[0],[],,[0]
C01201,KEGG,"{u'e-': 374, u'C': 21, u'H': 34, u'O': 15, u'N': 9, u'P': 2}","InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1",2,"[32, 33, 34, 35, 36, 37, 38]","[10.55, 9.14, 5.0, 3.28, 2.23, 1.63]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2, 3]"
C01203,KEGG,{},,0,[0],[],,[0]
C01204,KEGG,"{u'e-': 336, u'H': 6, u'C': 6, u'O': 24, u'P': 6}","InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-",0,"[6, 7, 8, 9, 10, 11, 12, 13, 14]","[6.47, 6.03, 5.66, 5.22, 1.4, 0.95, 0.59, 0.14]",[O-]P(=O)([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-12, -11, -10, -9, -8, -7, -6, -5, -4]"
C01205,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",1,"[8, 9, 10]","[10.32, 4.17]",C[C@H](C[NH3+])C(=O)[O-],"[-1, 0, 1]"
C01207,KEGG,"{u'e-': 104, u'H': 9, u'C': 9, u'O': 5}","InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)",2,"[7, 8, 9, 10]","[12.72, 9.28, 3.26]",OC(Cc1cc(O)c(O)cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C01209,KEGG,{},,0,[0],[],,[0]
C01210,KEGG,"{u'e-': 82, u'C': 3, u'H': 9, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)",1,"[8, 9, 10, 11]","[10.07, 6.55, 1.52]",C[NH2+]CCOP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C01211,KEGG,{},,0,[0],[],,[0]
C01212,KEGG,"{u'e-': 392, u'C': 23, u'H': 33, u'O': 20, u'N': 4, u'P': 2}","InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1",2,"[31, 32, 33, 34, 35, 36, 37, 38]","[12.56, 7.6, 5.69, 4.02, 3.44, 2.92, 1.72]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C01213,KEGG,"{u'e-': 452, u'C': 25, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18?,22-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.92, 4.06, 3.57, 3.04, 1.89, 0.82]",C[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01214,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-",4,"[10, 11, 12, 13, 14]","[13.98, 13.22, 12.5, 8.29]",[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C01215,KEGG,"{u'e-': 98, u'H': 7, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-",0,"[7, 8, 9, 10, 11]","[5.76, 4.33, 3.62, 2.79]",CC(=O)NC=C(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01216,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1",1,"[8, 9, 10]","[13.24, 2.91]",OC[C@@H](O)[C@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C01217,KEGG,"{u'e-': 410, u'C': 30, u'H': 42, u'O': 16, u'N': 6, u'P': 1}","InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1",1,"[41, 42, 43, 44, 45, 46]","[7.07, 4.27, 3.62, 2.91, 1.75]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)[C@@H]1Nc2c(N[C@H]1C)[nH]c(N)nc2=O,"[-4, -3, -2, -1, 0, 1]"
C01218,KEGG,"{u'e-': 142, u'H': 8, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)",2,"[6, 7, 8, 9, 10, 11]","[13.52, 12.12, 6.61, 2.79, 1.46]",OC(COP(=O)([O-])[O-])C(O)C(O)C(=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C01219,KEGG,"{u'e-': 284, u'C': 15, u'H': 21, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.35, 12.59, 11.84, 5.92, 3.26, 2.51, 1.67]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C01220,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1",3,"[7, 8, 9, 10, 11, 12, 13, 14]","[13.99, 13.09, 12.47, 6.5, 5.89, 1.46, 0.86]",O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C01221,KEGG,"{u'e-': 352, u'C': 21, u'H': 43, u'O': 15, u'N': 7, u'P': 1}","InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15-,16?,17?,18?,21+/m0/s1",4,"[39, 40, 41, 42, 43, 44, 45]","[12.24, 11.7, 11.19, 8.1, 6.17, 1.15]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)CO,"[-3, -2, -1, 0, 1, 2, 3]"
C01222,KEGG,"{u'e-': 304, u'C': 16, u'H': 21, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.43, 12.62, 11.85, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01223,KEGG,"{u'e-': 114, u'H': 15, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1",1,"[14, 15, 16]","[13.94, 6.61]",CCCC[C@H]([N-]C(=O)C[N+]#N)C(=O)OC,"[-1, 0, 1]"
C01224,KEGG,{},,0,[0],[],,[0]
C01225,KEGG,"{u'e-': 176, u'H': 18, u'C': 9, u'O': 11, u'P': 1}","InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1",4,"[14, 15, 16, 17, 18, 19]","[13.93, 13.47, 12.93, 12.34, 1.83]",OC[C@@H](O)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01226,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",0,"[27, 28]",[4.78],CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)[O-])C=CC1=O,"[-1, 0]"
C01227,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C01228,KEGG,"{u'e-': 308, u'C': 10, u'H': 12, u'O': 17, u'N': 5, u'P': 4}","InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16, 17, 18]","[7.74, 7.15, 6.1, 4.95, 3.49, 2.92, 2.03, 1.46]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C01229,KEGG,{},,0,[0],[],,[0]
C01230,KEGG,"{u'e-': 318, u'H': 50, u'C': 30, u'O': 7, u'P': 2}","InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+",1,"[49, 50, 51, 52]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C01231,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.22, 12.22, 6.54, 5.93, 1.49, 0.89]",O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H](OP(=O)([O-])[O-])[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01233,KEGG,"{u'e-': 114, u'C': 5, u'H': 14, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1",2,"[12, 13, 14, 15]","[13.64, 10.0, 1.87]",[NH3+]CCOP(=O)([O-])OC[C@H](O)CO,"[-2, -1, 0, 1]"
C01234,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)",1,"[6, 7, 8]","[9.35, 2.2]",[NH3+]C1(CC1)C(=O)[O-],"[-1, 0, 1]"
C01235,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11?,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.78, 13.3, 12.9, 12.48, 11.98]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01236,KEGG,"{u'e-': 134, u'H': 9, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.07, 11.62, 6.33, 1.3]",O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])OC(=O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C01239,KEGG,"{u'e-': 118, u'H': 17, u'C': 8, u'O': 5, u'N': 2}","InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1",2,"[15, 16, 17, 18, 19]","[12.93, 7.6, 5.53, 1.17]",CC(=O)N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O,"[-1, 0, 1, 2, 3]"
C01240,KEGG,{},,0,[0],[],,[0]
C01241,KEGG,{},,0,[0],[],,[0]
C01242,KEGG,{},,0,[0],[],,[0]
C01243,KEGG,"{u'e-': 216, u'H': 9, u'C': 6, u'O': 15, u'P': 3}","InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1",2,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[13.39, 12.78, 6.58, 6.09, 5.59, 1.53, 1.04, 0.54]",O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C01244,KEGG,"{u'I': 2, u'H': 5, u'C': 9, u'e-': 198, u'O': 4}","InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)",1,"[4, 5, 6]","[7.25, 1.55]",Oc1c(I)cc(CC(=O)C(=O)[O-])cc1I,"[-2, -1, 0]"
C01245,KEGG,"{u'e-': 216, u'H': 9, u'C': 6, u'O': 15, u'P': 3}","InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1",2,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[13.39, 12.78, 6.58, 6.09, 5.59, 1.53, 1.04, 0.54]",O[C@@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C01246,KEGG,"{u'e-': 328, u'H': 54, u'C': 31, u'O': 9, u'P': 1}","InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1",2,"[52, 53, 54, 55]","[13.2, 12.21, 1.62]",CC(CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0]"
C01247,KEGG,{},,0,[0],[],,[0]
C01249,KEGG,"{u'e-': 116, u'H': 8, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)",2,"[6, 7, 8, 9, 10]","[12.73, 9.93, 4.87, 0.94]",OC1C=Cc2c([nH]c(cc2=O)C(=O)[O-])C1O,"[-3, -2, -1, 0, 1]"
C01250,KEGG,"{u'e-': 92, u'H': 10, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1",0,"[10, 11, 12, 13]","[5.95, 3.76, 1.23]",CC(=O)N[C@@H](CCC=O)C(=O)[O-],"[-1, 0, 1, 2]"
C01251,KEGG,"{u'e-': 108, u'H': 7, u'C': 7, u'O': 7}","InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1",1,"[6, 7, 8, 9, 10]","[13.92, 5.25, 3.93, 3.09]",O[C@](CCC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C01252,KEGG,"{u'e-': 108, u'H': 8, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)",1,"[7, 8, 9, 10]","[9.78, 3.34, 1.96]",Nc1ccccc1C(=O)CC(=O)C(=O)[O-],"[-2, -1, 0, 1]"
C01253,KEGG,{},,0,[0],[],,[0]
C01255,KEGG,"{u'e-': 134, u'H': 24, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)",1,"[23, 24, 25, 26, 27]","[10.21, 6.92, 4.87, 3.94]",[NH3+]CCCCCC(=O)NCCCCCC(=O)[O-],"[-1, 0, 1, 2, 3]"
C01256,KEGG,{},,0,[0],[],,[0]
C01259,KEGG,"{u'e-': 112, u'H': 21, u'C': 9, u'O': 3, u'N': 2}","InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1",1,"[20, 21, 22]","[8.99, 2.2]",C[N+](C)(C)CCCC(O)[C@H]([NH3+])C(=O)[O-],"[0, 1, 2]"
C01260,KEGG,"{u'e-': 430, u'C': 20, u'H': 24, u'O': 19, u'N': 10, u'P': 4}","InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",0,"[24, 25, 26, 27, 28, 29, 30]","[5.29, 4.7, 3.37, 2.78, 1.73, 0.59]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1, 2]"
C01261,KEGG,"{u'e-': 446, u'C': 20, u'H': 24, u'O': 21, u'N': 10, u'P': 4}","InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",0,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[6.43, 5.88, 5.19, 4.65, 3.37, 2.78, 1.73, 0.59]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01262,KEGG,"{u'e-': 128, u'H': 16, u'C': 10, u'O': 3, u'N': 4}","InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",1,"[15, 16, 17, 18, 19, 20]","[10.3, 6.63, 5.25, 3.49, 0.84]",Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C01263,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1",3,"[9, 10, 11, 12]","[12.19, 9.71, 9.1]",Oc1cc2c(cc1)[C@]1(O)COc3c(ccc(O)c3)[C@@H]1O2,"[-3, -2, -1, 0]"
C01264,KEGG,{},,0,[0],[],,[0]
C01265,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3",3,"[11, 12, 13, 14]","[12.09, 8.58, 7.14]",COc1cc(O)c2c(=O)c(OC)c(oc2c1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C01266,KEGG,"{u'e-': 344, u'C': 21, u'H': 43, u'O': 14, u'N': 7, u'P': 1}","InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15?,16?,17-,18?,19?/m0/s1",3,"[40, 41, 42, 43, 44, 45]","[11.88, 11.28, 8.1, 6.17, 1.15]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1[C@@H](CO)[C@H](C)OC1OC1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]1NC(=[NH2+])N,"[-2, -1, 0, 1, 2, 3]"
C01267,KEGG,"{u'e-': 114, u'C': 6, u'H': 7, u'O': 5, u'N': 2, u'P': 1}","InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)",1,"[6, 7, 8, 9, 10]","[11.75, 6.83, 6.12, 1.23]",[O-]P(=O)([O-])OCC(=O)Cc1c[nH]cn1,"[-3, -2, -1, 0, 1]"
C01268,KEGG,"{u'e-': 184, u'C': 9, u'H': 13, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1",3,"[10, 11, 12, 13, 14, 15, 16]","[13.95, 12.88, 12.06, 6.25, 1.27, 0.21]",Nc1c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C01269,KEGG,"{u'e-': 168, u'H': 9, u'C': 10, u'O': 10, u'P': 1}","InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",1,"[8, 9, 10, 11, 12, 13]","[13.15, 6.5, 4.19, 3.38, 1.31]",O[C@H]1[C@@H](CC(=C[C@H]1OP(=O)([O-])[O-])C(=O)[O-])OC(=C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C01270,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)",1,"[5, 6, 7, 8]","[9.18, 6.12, 1.89]",Cc1c(O)cc(cn1)C(=O)[O-],"[-2, -1, 0, 1]"
C01271,KEGG,{},,0,[0],[],,[0]
C01272,KEGG,"{u'e-': 256, u'H': 8, u'C': 6, u'O': 18, u'P': 4}","InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1",0,"[8, 9, 10, 11, 12, 13, 14, 15, 16]","[6.66, 6.22, 5.85, 5.4, 1.61, 1.16, 0.78, 0.33]",O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C01273,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'O': 4}","InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4-,11-8+",1,"[8, 9, 10]","[11.64, 3.48]",OC(=CC=CC(=O)C(=O)[O-])c1ccccc1,"[-2, -1, 0]"
C01274,KEGG,"{u'e-': 424, u'C': 31, u'H': 42, u'O': 17, u'N': 6, u'P': 1}","InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47]","[12.37, 4.8, 3.98, 3.22, 1.89, 1.17]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)Nc2c(N1C=O)c(=O)nc(N)[nH]2,"[-4, -3, -2, -1, 0, 1, 2]"
C01275,KEGG,"{u'e-': 114, u'H': 6, u'C': 11, u'O': 5}","InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+",0,"[6, 7, 8]","[3.8, 2.6]",[O-]C(=O)C(=O)C=Cc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C01277,KEGG,{},,0,[0],[],,[0]
C01278,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)",0,"[4, 5, 6]","[4.99, 3.01]",[O-]C(=O)CC1(OC(=O)C=C1)C(=O)[O-],"[-2, -1, 0]"
C01279,KEGG,"{u'e-': 74, u'H': 9, u'C': 6, u'O': 1, u'N': 3}","InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)",1,"[8, 9, 10, 11]","[12.19, 6.58, 3.31]",Cc1ncc(CO)c(N)n1,"[-1, 0, 1, 2]"
C01280,KEGG,"{u'e-': 392, u'C': 21, u'H': 42, u'O': 18, u'N': 7, u'P': 2}","InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15-,16?,17?,18?,21+/m0/s1",4,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[12.24, 11.69, 11.17, 8.12, 6.7, 6.03, 1.69, 1.0]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01281,KEGG,{},,0,[0],[],,[0]
C01282,KEGG,{},,0,[0],[],,[0]
C01283,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-",3,"[10, 11, 12, 13, 14, 15]","[13.28, 12.64, 8.59, 6.2, 1.17]",[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C01284,KEGG,"{u'e-': 296, u'H': 7, u'C': 6, u'O': 21, u'P': 5}","InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.53, 6.08, 5.71, 5.27, 1.46, 1.01, 0.64, 0.19]",O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-10, -9, -8, -7, -6, -5, -4, -3, -2]"
C01285,KEGG,"{u'e-': 164, u'C': 16, u'Cl': 2, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2",0,"[10, 11, 12]","[5.4, 1.6]",[O-]c1c(Cl)cc(cc1Cl)N=C1CCC(=O)c2ccccc12,"[-1, 0, 1]"
C01286,KEGG,"{u'e-': 134, u'H': 8, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1",1,"[7, 8, 9, 10, 11]","[13.31, 6.62, 2.98, 1.48]",O[C@H](COP(=O)([O-])[O-])[C@H](O)CC(=O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C01288,KEGG,{},,0,[0],[],,[0]
C01289,KEGG,"{u'e-': 616, u'C': 63, u'H': 103, u'O': 12, u'N': 1, u'P': 2}","InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1",1,"[102, 103, 104, 105, 106, 107]","[12.9, 5.66, 3.18, 1.88, 1.2]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0, 1, 2]"
C01290,KEGG,{},,0,[0],[],,[0]
C01291,KEGG,"{u'e-': 504, u'C': 32, u'H': 45, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27?,31-/m1/s1",0,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[6.15, 5.6, 4.99, 4.37, 3.72, 3.1, 1.89, 0.82]",CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)/CC(=O)[O-])C,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01292,KEGG,"{u'e-': 222, u'H': 37, u'C': 24, u'O': 5}","InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,22?,23?,24?/m0/s1",0,"[37, 38]",[4.39],CC(CCC(=O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3CC(=O)C12C,"[-1, 0]"
C01293,KEGG,{},,0,[0],[],,[0]
C01294,KEGG,"{u'e-': 158, u'C': 7, u'H': 15, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-",3,"[12, 13, 14, 15, 16, 17]","[13.38, 12.74, 11.61, 6.18, 1.15]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C01295,KEGG,"{u'e-': 102, u'H': 12, u'C': 7, u'O': 6}","InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1",3,"[9, 10, 11, 12]","[13.71, 12.82, 9.75]",CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O,"[-3, -2, -1, 0]"
C01297,KEGG,"{u'e-': 104, u'H': 15, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)",2,"[13, 14, 15, 16]","[10.36, 9.51, 1.05]",C[NH2+]CCCC(=O)c1c[nH]c(=O)cc1,"[-1, 0, 1, 2]"
C01298,KEGG,"{u'e-': 118, u'H': 18, u'C': 7, u'O': 4, u'N': 4}","InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1",4,"[14, 15, 16, 17, 18]","[13.64, 12.84, 11.87, 7.84]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C01299,KEGG,{},,0,[0],[],,[0]
C01300,KEGG,"{u'e-': 102, u'H': 9, u'C': 7, u'O': 2, u'N': 5}","InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)",1,"[8, 9, 10]","[12.19, 3.12]",Nc1nc(=O)c2c(NCC(=N2)CO)[nH]1,"[-1, 0, 1]"
C01301,KEGG,"{u'e-': 240, u'H': 46, u'C': 27, u'O': 4}","InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O,[0]
C01302,KEGG,"{u'e-': 182, u'C': 12, u'H': 13, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[13.46, 11.81, 6.51, 4.6, 1.48, 0.27]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)C(=O)CNc1ccccc1C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C01304,KEGG,"{u'e-': 184, u'C': 9, u'H': 14, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[12.65, 10.29, 6.25, 2.58, 1.21]",Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]1,"[-4, -3, -2, -1, 0, 1]"
C01306,KEGG,{},,0,[0],[],,[0]
C01308,KEGG,{},,0,[0],[],,[0]
C01310,KEGG,"{u'e-': 200, u'H': 20, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1",3,"[17, 18, 19, 20, 21, 22, 23]","[13.18, 12.38, 11.63, 5.6, 3.11, 1.24]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C01311,KEGG,{},,0,[0],[],,[0]
C01312,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1",0,"[31, 32]",[4.43],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)[O-])/C[C@H]12,"[-1, 0]"
C01313,KEGG,"{u'e-': 186, u'C': 15, u'H': 17, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1",1,"[16, 17, 18, 19, 20]","[10.02, 4.16, 3.42, 0.77]",ON1C(CS)C(C[C@H]1C(=O)NCC(=O)[O-])c1cc2c(OCO2)cc1,"[-2, -1, 0, 1, 2]"
C01314,KEGG,"{u'e-': 194, u'C': 16, u'H': 19, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1",1,"[18, 19, 20, 21, 22]","[10.02, 4.18, 3.46, 0.5]",C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1cc2c(OCO2)cc1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01315,KEGG,"{u'e-': 256, u'C': 24, u'H': 26, u'O': 7, u'N': 2, u'S': 1}","InChI=1S/C24H26N2O7S/c1-15(27)34-13-20-18(17-7-8-21-22(9-17)33-14-32-21)10-19(26(20)30)24(29)25-11-23(28)31-12-16-5-3-2-4-6-16/h2-9,18-20,30H,10-14H2,1H3,(H,25,29)/t18?,19-,20?/m0/s1",0,"[26, 27, 28]","[3.88, 0.87]",CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCc1ccccc1)c1cc2c(OCO2)cc1,"[0, 1, 2]"
C01316,KEGG,"{u'e-': 264, u'C': 25, u'H': 28, u'O': 7, u'N': 2, u'S': 1}","InChI=1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19?,20-,21?/m0/s1",0,"[28, 29, 30]","[3.89, 0.57]",C[C@H](NC(=O)[C@@H]1CC(C(CSC(=O)C)N1O)c1cc2c(OCO2)cc1)C(=O)OCc1ccccc1,"[0, 1, 2]"
C01319,KEGG,"{u'e-': 80, u'Hg': 1}",InChI=1S/Hg,0,[0],[],[Hg],[0]
C01321,KEGG,{},,0,[0],[],,[0]
C01322,KEGG,{},,0,[0],[],,[0]
C01324,KEGG,"{u'e-': 36, u'Br': 1}",InChI=1S/BrH/h1H/p-1,0,[0],[],[Br-],[-1]
C01326,KEGG,"{u'e-': 14, u'H': 1, u'C': 1, u'N': 1}",InChI=1S/CHN/c1-2/h1H,1,"[0, 1]",[9.5],C#N,"[-1, 0]"
C01327,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/ClH/h1H,0,[0],[],[Cl-],[-1]
C01328,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/H2O/h1H2/p-1,0,[2],[],O,[0]
C01329,KEGG,{},,0,[0],[],,[0]
C01330,KEGG,"{u'e-': 10, u'Na': 1}",InChI=1S/Na/q+1,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Na+],"[1, 2, 3, 4, 5]"
C01334,KEGG,{},,0,[0],[],,[0]
C01335,KEGG,{},,0,[0],[],,[0]
C01336,KEGG,{},,0,[0],[],,[0]
C01337,KEGG,"{u'e-': 228, u'C': 10, u'H': 12, u'O': 12, u'N': 4, u'P': 2}","InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1",4,"[8, 9, 10, 11, 12, 13, 14, 15]","[13.68, 12.48, 11.33, 7.42, 3.21, 1.78, 0.07]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=O)[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C01341,KEGG,"{u'e-': 192, u'H': 27, u'C': 15, u'O': 5, u'N': 5}","InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1",2,"[25, 26, 27, 28, 29]","[12.57, 11.93, 3.7, 2.99]",CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCCNC(=[NH2+])N,"[-2, -1, 0, 1, 2]"
C01342,KEGG,"{u'e-': 10, u'H': 4, u'N': 1}",InChI=1S/H3N/h1H3/p+1,1,"[3, 4]",[8.86],[NH4+],"[0, 1]"
C01343,KEGG,{},,0,[0],[],,[0]
C01344,KEGG,"{u'e-': 212, u'C': 10, u'H': 12, u'O': 10, u'N': 4, u'P': 2}","InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",3,"[9, 10, 11, 12, 13, 14]","[13.98, 11.68, 7.42, 3.21, 1.78]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1nc[nH]c2=O,"[-5, -4, -3, -2, -1, 0]"
C01345,KEGG,"{u'e-': 252, u'C': 10, u'H': 12, u'O': 13, u'N': 4, u'P': 3}","InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",2,"[10, 11, 12, 13, 14, 15]","[11.68, 7.42, 3.3, 2.53, 0.94]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1nc[nH]c2=O,"[-5, -4, -3, -2, -1, 0]"
C01346,KEGG,"{u'e-': 200, u'C': 9, u'H': 12, u'O': 11, u'N': 2, u'P': 2}","InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",3,"[9, 10, 11, 12, 13, 14]","[13.99, 7.87, 7.23, 3.21, 1.77]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1ccc(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C01347,KEGG,"{u'e-': 220, u'C': 10, u'H': 12, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C10H14N4O11P2/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1",3,"[9, 10, 11, 12, 13, 14, 15]","[13.66, 11.37, 7.42, 3.21, 1.78, 0.09]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=O)[nH]c2=O,"[-5, -4, -3, -2, -1, 0, 1]"
C01348,KEGG,"{u'e-': 260, u'C': 10, u'H': 12, u'O': 14, u'N': 4, u'P': 3}","InChI=1S/C10H15N4O14P3/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)26-5(4)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[13.66, 11.37, 7.42, 3.3, 2.53, 0.96, 0.04]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=O)[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C01349,KEGG,"{u'e-': 176, u'H': 26, u'C': 21, u'O': 3}","InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3",1,"[25, 26]",[13.55],CC1=C(O)C(=C(C)C(=O)C1=C)CCCCC#CCCCC#CCO,"[-1, 0]"
C01352,KEGG,"{u'e-': 410, u'C': 27, u'H': 33, u'O': 15, u'N': 9, u'P': 2}","InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",2,"[31, 32, 33, 34, 35, 36]","[12.81, 12.22, 5.0, 3.26, 1.86]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)c1c([nH]2)c(=O)[nH]c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1]"
C01353,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1",1,"[0, 1, 2]","[10.33, 3.43]",OC(=O)[O-],"[-2, -1, 0]"
C01355,KEGG,{},,0,[0],[],,[0]
C01356,KEGG,{},,0,[0],[],,[0]
C01358,KEGG,"{u'e-': 10, u'H': 4, u'N': 1}",InChI=1S/H3N.H2O/h1H3;1H2,1,"[3, 4]",[8.86],[NH4+],"[0, 1]"
C01359,KEGG,"{u'e-': 170, u'H': 5, u'C': 14, u'O': 8, u'N': 2}","InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)",2,"[3, 4, 5, 6, 7, 8]","[10.38, 7.29, 4.08, 3.6, 3.11]",Oc1c(O)c2nc(cc(C(=O)[O-])c2c2c1cc([nH]2)C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C01362,KEGG,{},,0,[0],[],,[0]
C01365,KEGG,{},,0,[0],[],,[0]
C01367,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",1,"[11, 12, 13, 14, 15]","[12.6, 5.95, 4.94, 0.87]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C01368,KEGG,"{u'e-': 168, u'C': 9, u'H': 11, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",2,"[9, 10, 11, 12, 13]","[12.74, 7.58, 5.89, 0.87]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1ccc(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C01370,KEGG,{},,0,[0],[],,[0]
C01371,KEGG,{},,0,[0],[],,[0]
C01372,KEGG,{},,0,[0],[],,[0]
C01375,KEGG,"{u'e-': 436, u'H': 69, u'C': 44, u'O': 12, u'N': 1}","InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",1,"[68, 69]",[9.96],CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C/C(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)/C)OC,"[-1, 0]"
C01378,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1",4,"[8, 9, 10, 11, 12]","[12.84, 12.13, 9.22, 7.68]",O[C@@H]1[C@H](Oc2c(ccc(O)c2)C1=O)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C01380,KEGG,"{u'e-': 34, u'H': 6, u'C': 2, u'O': 2}","InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",0,[6],[],OCCO,[0]
C01382,KEGG,"{u'I': 2, u'e-': 106}",InChI=1S/I2/c1-2,0,[0],[],II,[0]
C01384,KEGG,"{u'e-': 60, u'H': 2, u'C': 4, u'O': 4}","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",0,"[2, 3, 4]","[5.91, 3.05]",[O-]C(=O)/C=C\C(=O)[O-],"[-2, -1, 0]"
C01386,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3",0,"[9, 10]",[3.37],Cc1cc(=O)oc2c1ccc(N)c2,"[0, 1]"
C01387,KEGG,"{u'e-': 66, u'H': 18, u'C': 8}","InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",0,[18],[],CCCCCCCC,[0]
C01389,KEGG,"{u'e-': 168, u'H': 40, u'C': 20, u'O': 1}","InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",0,[40],[],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CO)/C,[0]
C01390,KEGG,"{u'e-': 48, u'H': 10, u'C': 5, u'O': 1}","InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3",0,[10],[],CC(=CCO)C,[0]
C01392,KEGG,{},,0,[0],[],,[0]
C01394,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C01397,KEGG,"{u'e-': 192, u'H': 31, u'C': 21, u'O': 1, u'F': 3}","InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-",0,[31],[],CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F,[0]
C01398,KEGG,{},,0,[0],[],,[0]
C01399,KEGG,{},,0,[0],[],,[0]
C01401,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",1,"[6, 7, 8]","[9.48, 2.47]",CC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01402,KEGG,{},,0,[0],[],,[0]
C01403,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",0,[8],[],COc1ccccc1,[0]
C01404,KEGG,"{u'e-': 110, u'H': 20, u'C': 8, u'O': 2, u'N': 4}","InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1",2,"[18, 19, 20]","[12.23, 7.01]",CCOC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N,"[0, 1, 2]"
C01405,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",0,"[7, 8]",[3.41],CC(=O)Oc1ccccc1C(=O)[O-],"[-1, 0]"
C01407,KEGG,"{u'e-': 42, u'H': 6, u'C': 6}",InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,0,[6],[],c1ccccc1,[0]
C01408,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H",1,"[11, 12]",[12.62],OC(C(=O)c1ccccc1)c1ccccc1,"[-1, 0]"
C01410,KEGG,"{u'e-': 124, u'H': 15, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1",1,"[14, 15, 16, 17]","[12.91, 4.42, 3.68]",CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)[O-],"[-2, -1, 0, 1]"
C01411,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3",0,[18],[],CC1(C)C2CCC1(C)C(O)C2,[0]
C01412,KEGG,"{u'e-': 40, u'H': 8, u'C': 4, u'O': 1}","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",0,[8],[],CCCC=O,[0]
C01413,KEGG,"{u'e-': 48, u'Cd': 1}",InChI=1S/Cd,0,[0],[],[Cd],[0]
C01414,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+",0,[32],[],C/C/1=C\CC/C(=C/C2C(CC/C(=C/CC1)/C)C2(C)C)/C,[0]
C01416,KEGG,"{u'e-': 162, u'H': 22, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",1,"[21, 22]",[8.85],COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[NH+]2C,"[0, 1]"
C01417,KEGG,"{u'e-': 22, u'C': 1, u'O': 1, u'N': 1}",InChI=1S/CHNO/c2-1-3/h3H,0,[0],[],[O-]C#N,[-1]
C01418,KEGG,"{u'e-': 134, u'H': 16, u'C': 8, u'O': 7, u'N': 2}","InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1",2,"[14, 15, 16, 17]","[13.2, 12.21, 4.16]",CN(=O)=NCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C01419,KEGG,"{u'e-': 94, u'C': 5, u'H': 10, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1",2,"[8, 9, 10, 11, 12, 13]","[10.19, 9.11, 4.21, 3.2, 0.19]",[NH3+][C@@H](CS)C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C01420,KEGG,"{u'e-': 126, u'C': 6, u'H': 12, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",2,"[10, 11, 12, 13, 14]","[9.34, 8.74, 2.27, 1.56]",[NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01421,KEGG,"{u'e-': 178, u'H': 16, u'C': 15, u'O': 9}","InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1",3,"[13, 14, 15, 16]","[13.2, 12.21, 10.56]",OC[C@H]1O[C@@H](Oc2c(O)c3c(ccc(=O)o3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01424,KEGG,"{u'e-': 88, u'H': 5, u'C': 7, u'O': 5}","InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",2,"[3, 4, 5, 6]","[11.17, 9.04, 3.94]",Oc1cc(cc(O)c1O)C(=O)[O-],"[-3, -2, -1, 0]"
C01425,KEGG,"{u'e-': 146, u'H': 14, u'C': 10, u'O': 7, u'N': 2}","InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",1,"[13, 14, 15, 16, 17, 18]","[9.62, 4.72, 4.18, 3.63, 2.94]",[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C01432,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",0,"[5, 6]",[3.78],CC(O)C(=O)[O-],"[-1, 0]"
C01433,KEGG,"{u'e-': 208, u'H': 26, u'C': 17, u'O': 10}","InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",2,"[24, 25, 26]","[13.19, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12,"[-2, -1, 0]"
C01438,KEGG,"{u'e-': 10, u'H': 4, u'C': 1}",InChI=1S/CH4/h1H4,0,[4],[],C,[0]
C01441,KEGG,"{u'e-': 174, u'H': 30, u'C': 12, u'O': 6, u'N': 4}","InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.23, 12.66, 9.67, 8.85, 8.18, 7.57]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4]"
C01443,KEGG,"{u'e-': 314, u'H': 44, u'C': 29, u'O': 12}","InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.76, 13.15, 12.21, 7.18]",C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C01444,KEGG,"{u'e-': 46, u'H': 2, u'C': 2, u'O': 3, u'N': 1}","InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)",0,"[2, 3]",[2.49],NC(=O)C(=O)[O-],"[-1, 0]"
C01445,KEGG,"{u'e-': 504, u'C': 30, u'H': 35, u'O': 19, u'N': 15, u'P': 2}","InChI=1S/C30H37N15O19P2/c31-28-37-19-10(22(51)40-28)34-4-43(19)25-14(48)13(47)8(61-25)2-58-65(54,55)64-18-9(62-27(16(18)50)45-6-36-12-21(45)39-30(33)42-24(12)53)3-59-66(56,57)63-17-7(1-46)60-26(15(17)49)44-5-35-11-20(44)38-29(32)41-23(11)52/h4-9,13-18,25-27,46-50H,1-3H2,(H,54,55)(H,56,57)(H3,31,37,40,51)(H3,32,38,41,52)(H3,33,39,42,53)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,25-,26-,27-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.58, 6.13, 5.75, 5.29, 4.9, 4.45, 2.13, 1.53]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O[C@@H]3[C@@H](COP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C01448,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3",2,"[10, 11, 12]","[8.39, 7.28]",COc1cc(O)cc2c1C(=O)c1c(cc(C)cc1O)C2=O,"[-2, -1, 0]"
C01449,KEGG,"{u'e-': 146, u'H': 16, u'C': 12, u'O': 3, u'N': 5}","InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1",3,"[13, 14, 15, 16, 17]","[13.31, 8.08, 7.48, 6.86]",Nc1nc2c(c(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c[nH]2)c(=O)[nH]1,"[-2, -1, 0, 1, 2]"
C01450,KEGG,{},,0,[0],[],,[0]
C01451,KEGG,"{u'e-': 152, u'H': 18, u'C': 13, u'O': 7}","InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",2,"[16, 17, 18]","[13.18, 12.2]",OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C01452,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1",2,"[10, 11, 12]","[13.6, 9.48]",OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO,"[-2, -1, 0]"
C01453,KEGG,"{u'e-': 106, u'H': 15, u'C': 13, u'N': 2}","InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",1,"[14, 15]",[12.41],Nc1c2CCCCc2[nH+]c2ccccc12,"[0, 1]"
C01454,KEGG,"{u'e-': 72, u'H': 7, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",0,"[7, 8]",[4.26],Cc1ccc(cc1)C(=O)[O-],"[-1, 0]"
C01455,KEGG,"{u'e-': 50, u'H': 8, u'C': 7}","InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",0,[8],[],Cc1ccccc1,[0]
C01456,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",0,"[9, 10]",[4.3],OCC(C(=O)[O-])c1ccccc1,"[-1, 0]"
C01457,KEGG,"{u'e-': 496, u'H': 78, u'C': 46, u'O': 17, u'N': 1}","InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35?,36-,37-,38-,39?,40-,41-,42-,43+,44?,45-,46-/m1/s1",4,"[74, 75, 76, 77, 78]","[13.43, 12.95, 12.45, 7.2]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)C,"[-3, -2, -1, 0, 1]"
C01458,KEGG,"{u'e-': 112, u'H': 16, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1",1,"[15, 16, 17]","[9.51, 6.99]",CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1,"[0, 1, 2]"
C01460,KEGG,"{u'e-': 226, u'H': 19, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",4,"[15, 16, 17, 18, 19, 20]","[13.47, 12.58, 8.82, 8.0, 6.17]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c2oc(cc(O)c2c(=O)cc1[O-])c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C01464,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}","InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2",0,[10],[],C1c2ccccc2Oc2ccccc12,[0]
C01467,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",1,"[7, 8]",[10.13],Cc1cc(O)ccc1,"[-1, 0]"
C01468,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",1,"[7, 8]",[10.36],Cc1ccc(O)cc1,"[-1, 0]"
C01469,KEGG,{},,0,[0],[],,[0]
C01470,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3",1,"[11, 12, 13]","[8.18, 6.58]",COc1ccc(cc1)c1cc(O)c2c(=O)cc(O)cc2o1,"[-1, 0, 1]"
C01471,KEGG,"{u'e-': 30, u'H': 4, u'C': 3, u'O': 1}","InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2",0,[4],[],C=CC=O,[0]
C01474,KEGG,"{u'e-': 124, u'H': 8, u'C': 14, u'O': 4}","InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",2,"[6, 7, 8]","[11.2, 7.5]",Oc1c(O)c2c(cc1)C(=O)c1ccccc1C2=O,"[-2, -1, 0]"
C01477,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",2,"[8, 9, 10, 11]","[8.83, 8.07, 6.57]",Oc1ccc(cc1)c1cc(O)c2c(=O)cc(O)cc2o1,"[-2, -1, 0, 1]"
C01478,KEGG,"{u'e-': 68, u'H': 1, u'As': 1, u'O': 4}","InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)",1,"[0, 1, 2, 3]","[13.54, 6.32, 3.15]",O[As](=O)([O-])[O-],"[-3, -2, -1, 0]"
C01479,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?",1,"[23, 24]",[9.39],C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1,"[0, 1]"
C01481,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",2,"[5, 6, 7, 8]","[12.69, 9.28, 3.64]",Oc1c(O)cc(C=CC(=O)[O-])cc1,"[-3, -2, -1, 0]"
C01484,KEGG,"{u'e-': 110, u'H': 12, u'C': 15, u'O': 1}",InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,0,[12],[],O=C(C=Cc1ccccc1)c1ccccc1,[0]
C01485,KEGG,"{u'e-': 42, u'O': 3, u'Cl': 1}","InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)",0,[0],[],[O-][Cl](=O)=O,[-1]
C01486,KEGG,"{u'e-': 34, u'O': 2, u'Cl': 1}","InChI=1S/ClHO2/c2-1-3/h(H,2,3)",0,[0],[],[O-][Cl]=O,[-1]
C01487,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01488,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2",2,"[8, 9, 10]","[13.27, 11.89]",OCC(O)(CO)C(O)C=O,"[-2, -1, 0]"
C01489,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,"[-2, -1, 0]"
C01490,KEGG,{},,0,[0],[],,[0]
C01491,KEGG,{},,0,[0],[],,[0]
C01493,KEGG,{},,0,[0],[],,[0]
C01494,KEGG,"{u'e-': 102, u'H': 9, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",1,"[8, 9, 10]","[9.98, 3.77]",COc1c(O)ccc(C=CC(=O)[O-])c1,"[-2, -1, 0]"
C01495,KEGG,"{u'e-': 124, u'H': 10, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H",1,"[9, 10]",[9.29],Oc1c(oc2ccccc2c1=O)c1ccccc1,"[-1, 0]"
C01496,KEGG,{},,0,[0],[],,[0]
C01498,KEGG,{},,0,[0],[],,[0]
C01499,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+",0,[16],[],CC(=CCC/C(=C/C=O)/C)C,[0]
C01500,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",0,[18],[],CC(=CCC/C(=C/CO)/C)C,[0]
C01501,KEGG,{},,0,[0],[],,[0]
C01502,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",1,"[7, 8]",[9.98],COc1ccccc1O,"[-1, 0]"
C01504,KEGG,"{u'e-': 70, u'H': 8, u'C': 9, u'O': 1}","InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",0,[8],[],O=C1CCc2ccccc12,[0]
C01505,KEGG,"{u'e-': 636, u'H': 88, u'C': 56, u'O': 12, u'N': 17}","InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1",2,"[86, 87, 88, 89, 90, 91, 92, 93, 94]","[12.3, 11.68, 5.0, 4.55, 4.19, 3.85, 3.48, 3.01]",NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C01506,KEGG,{},,0,[0],[],,[0]
C01507,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,"[-2, -1, 0]"
C01508,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@H]1COC(O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01510,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m0/s1",2,"[8, 9, 10]","[12.9, 11.31]",OC[C@@H]1OC(O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C01512,KEGG,"{u'e-': 200, u'H': 23, u'C': 16, u'O': 10}","InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1",2,"[21, 22, 23, 24]","[13.19, 12.21, 4.26]",C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C01513,KEGG,"{u'e-': 162, u'H': 18, u'C': 13, u'O': 3, u'N': 6}","InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1",1,"[17, 18, 19, 20]","[8.89, 4.99, 1.68]",CC(=CCNc1c2ncn(C[C@@H]([NH3+])C(=O)[O-])c2ncn1)CO,"[-1, 0, 1, 2]"
C01514,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",3,"[7, 8, 9, 10, 11]","[12.16, 8.82, 8.07, 6.57]",Oc1cc(=O)cc2oc(cc(O)c12)c1cc(O)c(O)cc1,"[-3, -2, -1, 0, 1]"
C01516,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",3,"[17, 18, 19, 20]","[13.78, 10.26, 9.12]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35,"[-2, -1, 0, 1]"
C01517,KEGG,"{u'e-': 122, u'H': 13, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)",0,"[13, 14]",[4.19],COc1cc2ccc(cc2cc1)C(C)C(=O)[O-],"[-1, 0]"
C01518,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10?,11?,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.65, 13.2, 12.77, 12.17, 11.25]",OC[C@H]1OC(OC2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01520,KEGG,{},,0,[0],[],,[0]
C01523,KEGG,"{u'e-': 162, u'H': 36, u'C': 21}","InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1",0,[36],[],CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01525,KEGG,{},,0,[0],[],,[0]
C01526,KEGG,"{u'e-': 86, u'H': 8, u'C': 8, u'O': 2, u'N': 2}","InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3",0,[8],[],COc1c(C#N)c(=O)n(C)cc1,[0]
C01527,KEGG,"{u'e-': 186, u'H': 18, u'C': 16, u'O': 9}","InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",2,"[16, 17, 18]","[13.2, 12.2]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(=O)ccc2c1,"[-2, -1, 0]"
C01528,KEGG,"{u'e-': 36, u'H': 1, u'Se': 1}",InChI=1S/H2Se/h1H2,0,[1],[],[SeH-],[-1]
C01529,KEGG,"{u'e-': 36, u'H': 1, u'Se': 1}",InChI=1S/H2Se/h1H2,0,[1],[],[SeH-],[-1]
C01530,KEGG,"{u'e-': 160, u'H': 35, u'C': 18, u'O': 2}","InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",0,"[35, 36]",[4.95],CCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C01531,KEGG,"{u'e-': 186, u'C': 20, u'F': 1, u'H': 16, u'O': 3, u'S': 1}","InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+",0,"[16, 17]",[4.09],CC1=C(CC(=O)[O-])c2c(ccc(F)c2)/C/1=C/c1ccc(cc1)S(=O)C,"[-1, 0]"
C01533,KEGG,"{u'e-': 198, u'H': 24, u'C': 17, u'O': 9}","InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",2,"[22, 23, 24]","[13.19, 12.2]",COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C01536,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",2,"[9, 10, 11, 12]","[9.79, 9.19, 2.0]",[NH3+]C(Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C01537,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",1,"[6, 7]",[12.13],CCOC(=O)N,"[-1, 0]"
C01540,KEGG,"{u'e-': 364, u'H': 46, u'C': 25, u'O': 10, u'N': 13}","InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1",4,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[10.73, 10.25, 9.77, 7.19, 3.91, 3.42, 2.99, 2.48]",[NH3+]CCC[C@H]([NH3+])CC(=O)N[C@H]1C[NH+]=C([O-])[C@@H](NC(=O)C(=CNC(=[NH2+])[O-])NC(=O)[C@H](CO)[NH+]=C([O-])[C@H](CO)NC1=O)[C@H]1C[C@H](O)NC(=[NH2+])N1,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C01541,KEGG,"{u'e-': 162, u'H': 15, u'C': 19, u'O': 4}","InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3",0,"[15, 16]",[5.56],CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,"[-1, 0]"
C01542,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",1,"[7, 8]",[10.37],Cc1ccccc1O,"[-1, 0]"
C01545,KEGG,"{u'e-': 72, u'H': 16, u'C': 8, u'O': 1}","InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",0,[16],[],CCCCCCCC=O,[0]
C01546,KEGG,"{u'e-': 58, u'H': 3, u'C': 5, u'O': 3}","InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",0,"[3, 4]",[3.12],[O-]C(=O)c1ccco1,"[-1, 0]"
C01547,KEGG,{},,0,[0],[],,[0]
C01548,KEGG,"{u'e-': 14, u'H': 2, u'C': 2}",InChI=1S/C2H2/c1-2/h1-2H,0,[2],[],C#C,[0]
C01550,KEGG,"{u'e-': 142, u'H': 17, u'C': 12, u'O': 4, u'N': 3}","InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",1,"[16, 17, 18, 19, 20]","[9.54, 5.6, 3.11, 1.98]",[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C01551,KEGG,"{u'e-': 82, u'H': 6, u'C': 4, u'O': 3, u'N': 4}","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)",0,"[6, 7, 8, 9, 10]","[6.79, 4.75, 3.27, 1.23]",NC(=O)NC1NC(=O)NC1=O,"[0, 1, 2, 3, 4]"
C01552,KEGG,"{u'e-': 256, u'H': 37, u'C': 21, u'O': 8, u'N': 4}","InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1",2,"[35, 36, 37, 38, 39, 40, 41, 42]","[13.82, 9.96, 5.23, 4.5, 3.92, 3.43, 2.9]",CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01553,KEGG,"{u'e-': 206, u'C': 21, u'H': 20, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)",1,"[19, 20, 21]","[9.23, 1.47]",COc1c(Nc2c3ccccc3[nH+]c3ccccc23)ccc(NS(=O)(=O)C)c1,"[0, 1, 2]"
C01554,KEGG,"{u'e-': 146, u'H': 32, u'C': 19}","InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1",0,[32],[],C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2,[0]
C01555,KEGG,"{u'e-': 290, u'H': 46, u'C': 21, u'O': 11, u'N': 5}","InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.59, 13.01, 12.29, 9.73, 9.08, 8.61, 8.18, 7.58]",C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C01557,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'O': 4}","InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",0,[8],[],COc1c2ccoc2cc2c1ccc(=O)o2,[0]
C01558,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1",0,"[39, 40]",[4.48],CC(CCC(=O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,"[-1, 0]"
C01559,KEGG,{},,0,[0],[],,[0]
C01561,KEGG,"{u'e-': 222, u'H': 44, u'C': 27, u'O': 2}","InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1",0,[44],[],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C,[0]
C01562,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3",1,"[10, 11, 12]","[9.21, 6.48]",COc1c(O)cc(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-2, -1, 0]"
C01563,KEGG,"{u'e-': 32, u'H': 2, u'C': 1, u'O': 2, u'N': 1}","InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)",0,"[2, 3]",[3.92],NC(=O)[O-],"[-1, 0]"
C01564,KEGG,"{u'e-': 164, u'H': 23, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-",1,"[22, 23, 24]","[10.22, 3.5]",[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)[O-])cc1,"[-1, 0, 1]"
C01566,KEGG,"{u'e-': 22, u'H': 2, u'C': 1, u'N': 2}",InChI=1S/CH2N2/c2-1-3/h2H2,1,"[1, 2]",[10.87],NC#N,"[-1, 0]"
C01567,KEGG,"{u'e-': 214, u'H': 23, u'C': 17, u'O': 5, u'N': 7}","InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)",1,"[22, 23, 24, 25, 26, 27, 28]","[12.13, 5.99, 5.18, 3.57, 2.53, 2.04]",CN1CCC(CC(=O)NC2C=CC(OC2C(=O)[O-])n2ccc(N)nc2=O)NC1=[NH2+],"[-1, 0, 1, 2, 3, 4, 5]"
C01569,KEGG,"{u'e-': 82, u'H': 12, u'C': 5, u'O': 5}","InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1",2,"[10, 11, 12]","[13.81, 12.21]",OC[C@H](O)C(O)(CO)CO,"[-2, -1, 0]"
C01570,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",1,"[12, 13, 14]","[9.52, 2.79]",CC(C)C[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01571,KEGG,"{u'e-': 96, u'H': 19, u'C': 10, u'O': 2}","InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",0,"[19, 20]",[4.95],CCCCCCCCCC(=O)[O-],"[-1, 0]"
C01572,KEGG,"{u'e-': 166, u'H': 9, u'C': 14, u'O': 9}","InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)",5,"[4, 5, 6, 7, 8, 9, 10]","[13.91, 13.25, 11.29, 9.21, 8.03, 3.91]",Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C01573,KEGG,{},,0,[0],[],,[0]
C01574,KEGG,{},,0,[0],[],,[0]
C01575,KEGG,"{u'e-': 90, u'H': 16, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",2,"[14, 15, 16]","[13.89, 9.52]",C[NH2+][C@@H](C)[C@H](O)c1ccccc1,"[-1, 0, 1]"
C01576,KEGG,"{u'e-': 310, u'H': 32, u'C': 29, u'O': 13}","InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26?,27-,29?/m1/s1",3,"[29, 30, 31, 32]","[13.89, 12.28, 9.33]",COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)C(OC2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3c(OCO3)cc12,"[-3, -2, -1, 0]"
C01579,KEGG,{},,0,[0],[],,[0]
C01581,KEGG,"{u'e-': 314, u'C': 16, u'H': 23, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4?,5-,7?,8-,9?,10-,11?,14-,15-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01582,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",2,"[10, 11, 12]","[13.07, 12.26]",OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O,"[-2, -1, 0]"
C01585,KEGG,"{u'e-': 64, u'H': 11, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",0,"[11, 12]",[5.09],CCCCCC(=O)[O-],"[-1, 0]"
C01586,KEGG,"{u'e-': 94, u'H': 8, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",1,"[7, 8, 9, 10]","[8.33, 3.71, 1.82]",[O-]C(=O)CNC(=O)c1ccccc1,"[-2, -1, 0, 1]"
C01588,KEGG,"{u'e-': 112, u'H': 17, u'C': 13, u'O': 2}","InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",0,"[17, 18]",[4.85],CC(C)Cc1ccc(cc1)C(C)C(=O)[O-],"[-1, 0]"
C01589,KEGG,"{u'e-': 36, u'H': 5, u'C': 3, u'N': 2}","InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",1,"[4, 5, 6]","[13.4, 6.97]",[nH]1cc[nH+]c1,"[0, 1, 2]"
C01590,KEGG,"{u'e-': 188, u'H': 20, u'C': 20, u'O': 6}","InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3",4,"[16, 17, 18, 19, 20]","[10.61, 9.57, 8.94, 7.66]",CC(=CCc1c2OCC(C(=O)c2c(O)cc1O)c1c(O)cc(O)cc1)C,"[-4, -3, -2, -1, 0]"
C01591,KEGG,"{u'e-': 232, u'H': 39, u'C': 20, u'O': 4, u'N': 6}","InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15?,16-,17-/m0/s1",1,"[38, 39, 40, 41, 42, 43, 44]","[12.08, 6.33, 4.76, 3.91, 2.53, 1.88]",CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C=O,"[0, 1, 2, 3, 4, 5, 6]"
C01592,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2",4,"[8, 9, 10, 11, 12]","[11.24, 9.7, 8.09, 7.49]",Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1,"[-4, -3, -2, -1, 0]"
C01593,KEGG,"{u'e-': 270, u'H': 32, u'C': 26, u'O': 10}","InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",1,"[31, 32, 33, 34]","[13.51, 4.4, 3.73]",CC1(C)O[C@@H](CC(=O)[O-])[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2cocc2)[C@]21O[C@@H]2C(=O)[O-],"[-3, -2, -1, 0]"
C01594,KEGG,"{u'e-': 132, u'H': 17, u'C': 10, u'O': 6, u'N': 1}","InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1",2,"[15, 16, 17]","[13.2, 12.21]",CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-2, -1, 0]"
C01595,KEGG,"{u'e-': 156, u'H': 31, u'C': 18, u'O': 2}","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",0,"[31, 32]",[4.99],CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C01596,KEGG,"{u'e-': 60, u'H': 4, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-",1,"[3, 4, 5]","[12.3, 4.78]",NC(=O)C=CC(=O)[O-],"[-2, -1, 0]"
C01598,KEGG,"{u'e-': 124, u'H': 16, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H16N2O2/c1-9(16)14-6-5-11-7-10-8-12(17-2)3-4-13(10)15-11/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)",0,"[16, 17, 18]","[6.59, 4.55]",COc1ccc2[nH]c(CCNC(=O)C)cc2c1,"[0, 1, 2]"
C01599,KEGG,{},,0,[0],[],,[0]
C01600,KEGG,{},,0,[0],[],,[0]
C01601,KEGG,"{u'e-': 88, u'H': 17, u'C': 9, u'O': 2}","InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",0,"[17, 18]",[5.23],CCCCCCCCC(=O)[O-],"[-1, 0]"
C01602,KEGG,"{u'e-': 72, u'H': 13, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",2,"[11, 12, 13, 14]","[10.29, 9.44, 2.67]",[NH3+]CCCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C01604,KEGG,"{u'e-': 230, u'H': 24, u'C': 21, u'O': 10}","InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1",5,"[19, 20, 21, 22, 23, 24]","[13.2, 12.2, 10.01, 9.35, 7.87]",OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01606,KEGG,"{u'e-': 86, u'H': 4, u'C': 8, u'O': 4}","InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",0,"[4, 5, 6]","[5.49, 2.94]",[O-]C(=O)c1ccccc1C(=O)[O-],"[-2, -1, 0]"
C01607,KEGG,"{u'e-': 176, u'H': 39, u'C': 20, u'O': 2}","InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)",0,"[39, 40]",[5.04],CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-],"[-1, 0]"
C01608,KEGG,"{u'e-': 172, u'C': 15, u'H': 12, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)",0,"[12, 13, 14, 15]","[5.93, 4.31, 2.64]",CN1C(=C([O-])c2ccccc2S1(=O)=O)C(=O)Nc1ccccn1,"[-1, 0, 1, 2]"
C01609,KEGG,{},,0,[0],[],,[0]
C01610,KEGG,"{u'e-': 250, u'H': 30, u'C': 22, u'O': 5, u'N': 7}","InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1",2,"[28, 29, 30, 31, 32, 33]","[12.97, 9.56, 4.8, 3.12, 0.58]",COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1,"[-1, 0, 1, 2, 3, 4]"
C01612,KEGG,{},,0,[0],[],,[0]
C01613,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.74, 13.37, 12.77, 12.39, 12.05, 11.63]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01614,KEGG,{},,0,[0],[],,[0]
C01615,KEGG,{},,0,[0],[],,[0]
C01616,KEGG,"{u'e-': 104, u'C': 5, u'H': 10, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1",1,"[9, 10, 11]","[9.59, 1.15]",C[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C01617,KEGG,"{u'e-': 158, u'H': 12, u'C': 15, u'O': 7}","InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",5,"[7, 8, 9, 10, 11, 12]","[12.85, 12.16, 9.61, 9.0, 7.74]",O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C01618,KEGG,"{u'e-': 174, u'H': 27, u'C': 19, u'O': 4}","InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1",0,"[27, 28]",[4.8],C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC(=O)[O-],"[-1, 0]"
C01619,KEGG,"{u'e-': 134, u'C': 12, u'H': 14, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)",1,"[13, 14, 15, 16, 17]","[10.18, 5.59, 4.06, 1.8]",[O-]C(=O)CNC(=O)C(CS)Cc1ccccc1,"[-2, -1, 0, 1, 2]"
C01620,KEGG,"{u'e-': 72, u'H': 7, u'C': 4, u'O': 5}","InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1",1,"[6, 7, 8]","[13.03, 3.4]",OC[C@H](O)[C@@H](O)C(=O)[O-],"[-2, -1, 0]"
C01621,KEGG,"{u'e-': 184, u'C': 16, u'F': 3, u'H': 13, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)",0,"[13, 14]",[3.95],COc1c(c2cccc(C(=S)N(C)CC(=O)[O-])c2cc1)C(F)(F)F,"[-1, 0]"
C01623,KEGG,"{u'e-': 278, u'C': 14, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12-,14-/m1/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.26, 12.55, 11.79, 7.59, 3.18, 1.73]",OC[C@@]1(O)CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01624,KEGG,"{u'e-': 94, u'H': 10, u'C': 10, u'O': 3}","InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2",1,"[9, 10]",[8.66],OC1CC(=O)c2c(C1)cccc2O,"[-1, 0]"
C01625,KEGG,"{u'e-': 166, u'H': 20, u'C': 11, u'O': 10}","InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1",5,"[15, 16, 17, 18, 19, 20]","[13.79, 13.29, 12.74, 12.16, 11.25]",O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01626,KEGG,"{u'e-': 244, u'H': 33, u'C': 25, u'O': 6, u'N': 2}","InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1",2,"[31, 32, 33]","[10.87, 8.67]",CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5c4ccc(OC)c5)[C@](O)([C@@H]1OC(=O)C)C(=O)OC)[C@H]23,"[-1, 0, 1]"
C01628,KEGG,{},,0,[0],[],,[0]
C01629,KEGG,{},,0,[0],[],,[0]
C01630,KEGG,"{u'e-': 150, u'H': 18, u'C': 10, u'O': 9}","InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4?,5+,6+,7-,8-,9?,10?/m1/s1",4,"[14, 15, 16, 17, 18]","[13.47, 12.87, 12.2, 11.27]",O[C@@H]1COC(OC2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C01632,KEGG,"{u'e-': 162, u'H': 17, u'C': 15, u'O': 5, u'N': 2}","InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1",0,"[17, 18, 19, 20]","[4.13, 3.37, 0.02]",[O-]C(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1,"[-1, 0, 1, 2]"
C01633,KEGG,"{u'e-': 90, u'H': 22, u'C': 10, u'O': 1}","InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",0,[22],[],CCCCCCCCCCO,[0]
C01635,KEGG,{},,0,[0],[],,[0]
C01636,KEGG,{},,0,[0],[],,[0]
C01637,KEGG,{},,0,[0],[],,[0]
C01638,KEGG,{},,0,[0],[],,[0]
C01639,KEGG,{},,0,[0],[],,[0]
C01640,KEGG,{},,0,[0],[],,[0]
C01641,KEGG,{},,0,[0],[],,[0]
C01642,KEGG,{},,0,[0],[],,[0]
C01643,KEGG,{},,0,[0],[],,[0]
C01644,KEGG,{},,0,[0],[],,[0]
C01645,KEGG,{},,0,[0],[],,[0]
C01646,KEGG,{},,0,[0],[],,[0]
C01647,KEGG,{},,0,[0],[],,[0]
C01648,KEGG,{},,0,[0],[],,[0]
C01649,KEGG,{},,0,[0],[],,[0]
C01650,KEGG,{},,0,[0],[],,[0]
C01651,KEGG,{},,0,[0],[],,[0]
C01652,KEGG,{},,0,[0],[],,[0]
C01653,KEGG,{},,0,[0],[],,[0]
C01654,KEGG,{},,0,[0],[],,[0]
C01655,KEGG,"{u'e-': 180, u'C': 10, u'H': 14, u'O': 6, u'N': 6, u'P': 1}","InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[13.4, 8.65, 6.27, 4.97, 1.23]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3[NH3+])c2ncn1,"[-3, -2, -1, 0, 1, 2]"
C01656,KEGG,{},,0,[0],[],,[0]
C01657,KEGG,"{u'e-': 134, u'H': 17, u'C': 13, u'O': 4, u'N': 1}","InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1",1,"[16, 17, 18, 19]","[9.5, 5.88, 1.24]",CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C,"[-1, 0, 1, 2]"
C01658,KEGG,{},,0,[0],[],,[0]
C01659,KEGG,"{u'e-': 38, u'H': 5, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",1,"[4, 5, 6]","[13.3, 1.69]",NC(=O)C=C,"[-1, 0, 1]"
C01661,KEGG,"{u'e-': 286, u'H': 30, u'C': 27, u'O': 11, u'N': 1}","InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.49, 12.67, 9.93, 9.17, 8.0]",COc1cccc2c1C(=O)c1c(O)c3c(C[C@](O)(C[C@@H]3O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C(=O)CO)c(O)c1C2=O,"[-4, -3, -2, -1, 0, 1]"
C01663,KEGG,{},,0,[0],[],,[0]
C01664,KEGG,{},,0,[0],[],,[0]
C01667,KEGG,{},,0,[0],[],,[0]
C01670,KEGG,"{u'e-': 164, u'H': 23, u'C': 15, u'O': 3, u'N': 4}","InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m1/s1",2,"[21, 22, 23, 24]","[12.02, 8.45, 1.8]",CCOC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)c1ccccc1,"[-1, 0, 1, 2]"
C01672,KEGG,"{u'e-': 58, u'H': 16, u'C': 5, u'N': 2}",InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,2,"[14, 15, 16]","[10.51, 9.9]",[NH3+]CCCCC[NH3+],"[0, 1, 2]"
C01673,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1",0,[44],[],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C,[0]
C01674,KEGG,"{u'e-': 226, u'H': 28, u'C': 16, u'O': 11, u'N': 2}","InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14?,15?,16?/m1/s1",3,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.53, 12.84, 11.7, 5.84, 5.24, 1.7, 1.16]",CC(=O)N[C@H]1C(O)O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01675,KEGG,"{u'e-': 192, u'C': 16, u'H': 25, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1",1,"[24, 25, 26, 27, 28, 29]","[9.14, 5.56, 4.1, 2.54, 0.97]",CC1(C)C[C@@H]1C(=O)NC(=CCCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C01677,KEGG,"{u'e-': 150, u'H': 16, u'C': 11, u'O': 5, u'N': 4}","InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1",3,"[13, 14, 15, 16, 17, 18]","[13.94, 13.1, 12.36, 6.52, 5.63]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC=NC[C@H]2O,"[-3, -2, -1, 0, 1, 2]"
C01678,KEGG,"{u'e-': 42, u'H': 8, u'C': 2, u'S': 1, u'N': 1}","InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",2,"[6, 7, 8]","[10.4, 9.42]",[NH3+]CCS,"[-1, 0, 1]"
C01680,KEGG,"{u'e-': 96, u'H': 11, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1",2,"[9, 10, 11, 12]","[13.6, 12.7, 3.53]",C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C01682,KEGG,"{u'e-': 162, u'H': 19, u'C': 11, u'O': 6, u'N': 4}","InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1",2,"[17, 18, 19, 20, 21, 22]","[12.08, 8.63, 3.83, 3.13, 2.52]",NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C01683,KEGG,"{u'e-': 140, u'H': 17, u'C': 10, u'O': 6, u'N': 2}","InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)",2,"[15, 16, 17, 18, 19, 20]","[10.24, 9.05, 3.85, 3.19, 2.58]",[NH3+]CCCC([NH2+]C(CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C01684,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01685,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C01687,KEGG,"{u'e-': 418, u'H': 66, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/b13-12+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35?,36-,37-,38?,39-/m1/s1",4,"[62, 63, 64, 65, 66]","[13.74, 13.14, 12.54, 7.24]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)C,"[-3, -2, -1, 0, 1]"
C01688,KEGG,"{u'e-': 282, u'H': 40, u'C': 20, u'O': 13, u'N': 3}","InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.71, 13.2, 12.7, 11.41, 9.83, 8.6, 7.92]",C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C01690,KEGG,"{u'e-': 152, u'C': 14, u'Cl': 2, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",0,"[10, 11]",[4.0],[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,"[-1, 0]"
C01691,KEGG,"{u'e-': 128, u'H': 7, u'C': 13, u'O': 3, u'F': 2}","InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)",1,"[6, 7, 8]","[12.68, 2.69]",Oc1c(cc(cc1)c1c(F)cc(F)cc1)C(=O)[O-],"[-2, -1, 0]"
C01692,KEGG,"{u'e-': 158, u'H': 20, u'C': 10, u'S': 4, u'N': 2}","InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",0,[20],[],CCN(CC)C(=S)SSC(=S)N(CC)CC,[0]
C01693,KEGG,"{u'e-': 100, u'H': 6, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1",0,"[6, 7]",[3.67],[O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1,"[-1, 0]"
C01694,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1",0,[44],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01695,KEGG,{},,0,[0],[],,[0]
C01697,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"[-2, -1, 0]"
C01698,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.59, 13.2, 12.83, 12.4, 11.96, 11.22]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01699,KEGG,"{u'e-': 184, u'H': 21, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",0,"[21, 22]",[4.16],C[C@@]12[C@H]3[C@H](C(=O)[O-])[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O,"[-1, 0]"
C01700,KEGG,"{u'e-': 356, u'H': 57, u'C': 32, u'O': 9, u'N': 5}","InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)",0,"[57, 58, 59, 60, 61, 62, 63]","[4.78, 4.06, 3.46, 2.89, 1.62, 0.75]",CCCCCCC1OC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O,"[0, 1, 2, 3, 4, 5, 6]"
C01701,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1",2,"[16, 17, 18]","[12.15, 9.4]",CC1(C)Oc2c(C=C1)c1c(cc2)[C@@H]2Oc3c(ccc(O)c3)[C@]2(O)CO1,"[-2, -1, 0]"
C01702,KEGG,{},,0,[0],[],,[0]
C01705,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",1,"[6, 7, 8, 9]","[8.37, 6.34, 2.95]",OP(=O)([O-])C[NH2+]CC(=O)[O-],"[-2, -1, 0, 1]"
C01706,KEGG,{},,0,[0],[],,[0]
C01707,KEGG,{},,0,[0],[],,[0]
C01708,KEGG,{},,0,[0],[],,[0]
C01709,KEGG,"{u'e-': 158, u'H': 14, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",3,"[11, 12, 13, 14]","[9.98, 9.33, 7.86]",COc1c(O)cc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-3, -2, -1, 0]"
C01710,KEGG,"{u'e-': 72, u'H': 10, u'C': 9, u'O': 1}","InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2",0,[10],[],OC1CCc2ccccc12,[0]
C01711,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.81, 13.38, 12.74, 12.01, 10.26]",OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01712,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",0,"[33, 34]",[4.99],CCCCCCCC/C=C/CCCCCCCC(=O)[O-],"[-1, 0]"
C01714,KEGG,"{u'e-': 226, u'H': 19, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",4,"[15, 16, 17, 18, 19, 20]","[13.48, 12.59, 8.77, 7.71, 6.14]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(O)c2c1=O)c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C01715,KEGG,{},,0,[0],[],,[0]
C01716,KEGG,"{u'e-': 134, u'H': 13, u'C': 16, u'O': 3}","InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",0,"[13, 14]",[3.88],CC(C(=O)[O-])c1cc(ccc1)C(=O)c1ccccc1,"[-1, 0]"
C01717,KEGG,"{u'e-': 98, u'H': 6, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",1,"[5, 6, 7]","[11.43, 3.17]",Oc1cc(nc2ccccc12)C(=O)[O-],"[-2, -1, 0]"
C01718,KEGG,"{u'e-': 110, u'H': 12, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)",1,"[11, 12, 13, 14]","[8.96, 3.26, 1.19]",Nc1ccccc1C(=O)CC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C01719,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1",3,"[9, 10, 11, 12]","[13.91, 12.73, 10.28]",OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C01720,KEGG,"{u'e-': 96, u'H': 11, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1",2,"[9, 10, 11, 12]","[13.6, 12.7, 3.53]",C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C01721,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1",2,"[10, 11, 12]","[13.87, 10.47]",C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO,"[-2, -1, 0]"
C01722,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 6}","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1",2,"[12, 13, 14]","[13.38, 12.59]",OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,"[-2, -1, 0]"
C01723,KEGG,{},,0,[0],[],,[0]
C01724,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",0,[50],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C01725,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.79, 13.37, 12.73, 12.01, 10.28]",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01726,KEGG,"{u'e-': 142, u'C': 6, u'H': 15, u'O': 6, u'N': 4, u'P': 1}","InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1",2,"[13, 14, 15, 16, 17]","[11.77, 9.34, 2.3, 1.58]",NC(=[NH2+])NCCOP(=O)([O-])OC[C@@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01727,KEGG,"{u'e-': 126, u'H': 10, u'C': 12, u'O': 2, u'N': 4}","InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)",2,"[8, 9, 10]","[12.83, 10.51]",Cc1c(C)cc2nc3c(=O)[nH]c(=O)[nH]c3nc2c1,"[-2, -1, 0]"
C01728,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.69, 13.18, 12.69, 12.13, 11.25]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01729,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1",1,"[13, 14]",[9.42],COc1cc2c(cc1)[C@H]1COc3c(ccc(O)c3)[C@H]1O2,"[-1, 0]"
C01731,KEGG,{},,0,[0],[],,[0]
C01732,KEGG,"{u'e-': 68, u'H': 4, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",0,"[4, 5, 6]","[4.57, 3.72]",C/C(=C\C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C01733,KEGG,"{u'e-': 80, u'C': 5, u'H': 11, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",1,"[10, 11, 12]","[9.5, 2.53]",CSCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01735,KEGG,"{u'e-': 150, u'H': 18, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1",2,"[16, 17, 18]","[10.1, 8.46]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4=O)c35,"[-1, 0, 1]"
C01736,KEGG,"{u'e-': 132, u'H': 12, u'C': 10, u'O': 4, u'N': 4}","InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",2,"[10, 11, 12, 13]","[13.89, 12.45, 3.77]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12,"[-2, -1, 0, 1]"
C01737,KEGG,"{u'e-': 330, u'H': 52, u'C': 23, u'O': 13, u'N': 6}","InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[13.19, 12.29, 9.97, 9.16, 8.73, 8.35, 8.0, 7.56]",[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C01739,KEGG,"{u'e-': 208, u'H': 15, u'C': 19, u'O': 7, u'N': 3}","InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1",3,"[12, 13, 14, 15, 16, 17, 18]","[11.08, 9.6, 8.9, 4.16, 3.01, 0.35]",Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C01740,KEGG,"{u'e-': 74, u'H': 20, u'C': 8, u'N': 1}","InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",1,"[19, 20]",[10.21],CCCCCCCC[NH3+],"[0, 1]"
C01742,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.92, 13.26, 12.72, 12.1, 10.28]",OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C01743,KEGG,"{u'e-': 174, u'H': 28, u'C': 12, u'O': 7, u'N': 3}","InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1",5,"[23, 24, 25, 26, 27, 28]","[13.21, 12.64, 9.61, 8.26, 7.59]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3]"
C01744,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",1,"[8, 9, 10]","[9.51, 4.21]",Oc1ccc(CCC(=O)[O-])cc1,"[-2, -1, 0]"
C01745,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+",2,"[10, 11, 12]","[10.61, 9.16]",Oc1cc(C=Cc2ccccc2)cc(O)c1,"[-2, -1, 0]"
C01746,KEGG,"{u'e-': 48, u'H': 12, u'C': 5, u'N': 1}","InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",1,"[11, 12]",[10.4],C1CC[NH2+]CC1,"[0, 1]"
C01747,KEGG,"{u'e-': 254, u'H': 48, u'C': 24, u'O': 7, u'N': 1}","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1",3,"[45, 46, 47, 48]","[13.16, 12.21, 9.12]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C01748,KEGG,"{u'e-': 112, u'H': 12, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3",1,"[11, 12, 13]","[9.97, 0.62]",Cn1c2ccccc2[nH]c2c1cccc2O,"[-1, 0, 1]"
C01750,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.3, 12.43, 11.85, 8.66, 7.87, 6.37]",C[C@@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01751,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",2,"[4, 5, 6]","[10.73, 9.26]",Oc1cc(O)ccc1,"[-2, -1, 0]"
C01752,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",1,"[7, 8]",[8.26],COc1c(O)cc2oc(=O)ccc2c1,"[-1, 0]"
C01753,KEGG,"{u'e-': 232, u'H': 50, u'C': 29, u'O': 1}","InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[50],[],CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C01754,KEGG,{},,0,[0],[],,[0]
C01755,KEGG,"{u'e-': 30, u'C': 1, u'S': 1, u'N': 1}",InChI=1S/CHNS/c2-1-3/h3H,0,"[0, 1]",[0.5],[S-]C#N,"[-1, 0]"
C01756,KEGG,"{u'e-': 78, u'H': 4, u'C': 5, u'S': 1, u'N': 4}","InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",2,"[2, 3, 4, 5]","[10.49, 7.39, 0.68]",S=c1[nH]cnc2c1[nH]cn2,"[-2, -1, 0, 1]"
C01757,KEGG,"{u'e-': 76, u'H': 7, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)",1,"[6, 7, 8]","[8.81, 3.9]",CC(=CC(=O)CC(=O)[O-])O,"[-2, -1, 0]"
C01759,KEGG,"{u'e-': 244, u'H': 38, u'C': 17, u'O': 10, u'N': 4}","InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.83, 12.97, 12.19, 9.93, 8.9, 8.28, 7.74]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01760,KEGG,"{u'e-': 122, u'H': 20, u'C': 13, u'O': 3}","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1",1,"[19, 20]",[13.4],C[C@@H](O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C01761,KEGG,"{u'e-': 186, u'H': 22, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12?,15-,16-,17-,19+,20+,21+/m0/s1",1,"[21, 22, 23, 24]","[12.98, 5.14, 2.51]",C/C=C\1/[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(=O)C)[C@H]3C1C[C@H]2C4=Nc1ccccc51,"[-1, 0, 1, 2]"
C01762,KEGG,"{u'e-': 148, u'H': 12, u'C': 10, u'O': 6, u'N': 4}","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",3,"[9, 10, 11, 12, 13]","[13.63, 12.47, 11.33, 0.08]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O,"[-3, -2, -1, 0, 1]"
C01764,KEGG,{},,0,[0],[],,[0]
C01765,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1",0,[18],[],CC1(C)C2CCC1(C)[C@@H](O)C2,[0]
C01766,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1",0,[18],[],CC1(C)C2CCC1(C)[C@H](O)C2,[0]
C01767,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",0,[14],[],CC(=C)[C@@H]1CC=C(C)C(=O)C1,[0]
C01768,KEGG,{},,0,[0],[],,[0]
C01769,KEGG,"{u'e-': 48, u'H': 8, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3",1,"[7, 8]",[13.72],CC(O)C(=O)C,"[-1, 0]"
C01770,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}",InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,0,[6],[],O=C1CCCO1,[0]
C01771,KEGG,"{u'e-': 46, u'H': 5, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",0,"[5, 6]",[4.9],C/C=C/C(=O)[O-],"[-1, 0]"
C01772,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",1,"[6, 7, 8]","[9.35, 4.04]",Oc1ccccc1C=CC(=O)[O-],"[-2, -1, 0]"
C01775,KEGG,{},,0,[0],[],,[0]
C01776,KEGG,"{u'e-': 580, u'H': 82, u'C': 51, u'O': 17, u'N': 8}","InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1",2,"[80, 81, 82, 83, 84, 85, 86, 87]","[12.45, 9.47, 5.76, 4.37, 3.83, 3.37, 2.81]",CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(=O)N,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C01777,KEGG,{},,0,[0],[],,[0]
C01779,KEGG,"{u'e-': 140, u'C': 12, u'H': 15, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",1,"[14, 15, 16, 17]","[12.96, 3.48, 2.19]",CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,"[-1, 0, 1, 2]"
C01780,KEGG,"{u'e-': 194, u'H': 28, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1",1,"[27, 28]",[13.82],C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O,"[-1, 0]"
C01782,KEGG,"{u'e-': 50, u'H': 6, u'C': 6, u'O': 1}",InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H,0,[6],[],O1C2C=CC=CC12,[0]
C01783,KEGG,"{u'e-': 41, u'H': 5, u'C': 6}",InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1,0,[5],[],[c]1ccccc1,[0]
C01784,KEGG,"{u'e-': 64, u'H': 9, u'C': 7, u'N': 2}","InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)",1,"[8, 9]",[11.53],NC(=[NH2+])c1ccccc1,"[0, 1]"
C01785,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",2,"[4, 5, 6]","[12.79, 9.34]",Oc1ccccc1O,"[-2, -1, 0]"
C01788,KEGG,"{u'e-': 278, u'C': 15, u'H': 23, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 13.27, 12.49, 5.92, 3.26, 2.51, 1.67]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C01789,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1",0,[48],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01790,KEGG,{},,0,[0],[],,[0]
C01792,KEGG,"{u'e-': 238, u'C': 10, u'O': 1, u'Cl': 10}","InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",0,[0],[],ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl,[0]
C01793,KEGG,{},,0,[0],[],,[0]
C01794,KEGG,"{u'e-': 614, u'C': 45, u'H': 70, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?,27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CC[C@H]2C3[C@H](O)CC4C[C@H](O)CCC4(C)[C@H]3C[C@H](O)C12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C01795,KEGG,"{u'e-': 178, u'H': 20, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1",1,"[19, 20]",[9.55],COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1OC,"[0, 1]"
C01796,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'O': 4}","InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1",2,"[6, 7, 8]","[13.05, 11.32]",O[C@@H]1COC(O)[C@@H]1O,"[-2, -1, 0]"
C01798,KEGG,{},,0,[0],[],,[0]
C01799,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",1,"[10, 11, 12]","[9.53, 2.71]",CCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01800,KEGG,"{u'e-': 110, u'H': 7, u'C': 11, u'O': 2, u'N': 3}","InChI=1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)",2,"[5, 6, 7, 8]","[12.73, 10.72, 0.07]",O=c1[nH]c(=O)c2cc3ccccc3nc2[nH]1,"[-2, -1, 0, 1]"
C01801,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1",2,"[8, 9, 10]","[13.97, 12.36]",OC[C@H]1OC(O)C[C@@H]1O,"[-2, -1, 0]"
C01802,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01804,KEGG,"{u'e-': 162, u'H': 20, u'C': 14, u'O': 2, u'N': 6}","InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)",1,"[19, 20, 21, 22]","[9.48, 3.73, 1.61]",CC(=CCNc1c2ncnc2n(CCC([NH3+])C(=O)[O-])cn1)C,"[-1, 0, 1, 2]"
C01806,KEGG,"{u'e-': 276, u'C': 10, u'H': 12, u'O': 13, u'N': 5, u'P': 3, u'S': 1}","InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",1,"[11, 12, 13, 14, 15, 16, 17, 18, 19]","[12.6, 6.43, 5.86, 4.91, 3.04, 1.81, 1.08, 0.14]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C01810,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19?,20?,21-,22?,23+,24?/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.61, 13.05, 12.62, 12.26, 11.87, 11.19]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01812,KEGG,{},,0,[0],[],,[0]
C01813,KEGG,{},,0,[0],[],,[0]
C01814,KEGG,"{u'e-': 198, u'C': 21, u'F': 1, u'H': 24, u'Cl': 1, u'O': 2, u'N': 1}","InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",2,"[22, 23, 24]","[13.96, 8.05]",OC1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,"[-1, 0, 1]"
C01816,KEGG,"{u'e-': 138, u'H': 36, u'C': 17}","InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3",0,[36],[],CCCCCCCCCCCCCCCCC,[0]
C01817,KEGG,"{u'e-': 142, u'C': 8, u'H': 16, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",2,"[14, 15, 16, 17, 18]","[9.8, 9.2, 2.4, 1.8]",[NH3+]C(CCSSCCC([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01818,KEGG,"{u'e-': 32, u'H': 2, u'O': 2, u'N': 2}","InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)",1,"[1, 2]",[11.72],ON=NO,"[-1, 0]"
C01819,KEGG,"{u'e-': 70, u'H': 8, u'C': 8, u'N': 2}","InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2",0,[8],[],Nc1c[nH]c2ccccc12,[0]
C01821,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.5, 12.7, 12.02, 8.75, 7.71, 6.14]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(O)c2c1=O)c1cc(O)c(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C01822,KEGG,"{u'e-': 260, u'H': 40, u'C': 18, u'O': 11, u'N': 4}","InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.36, 12.75, 12.11, 9.75, 9.05, 8.54, 7.79]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01823,KEGG,"{u'e-': 260, u'H': 40, u'C': 18, u'O': 11, u'N': 4}","InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.4, 12.92, 12.43, 9.71, 8.87, 8.22, 7.66]",[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01825,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01826,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",1,"[10, 11, 12]","[9.53, 2.71]",CCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01829,KEGG,"{u'e-': 352, u'C': 15, u'I': 4, u'H': 11, u'O': 4, u'N': 1}","InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",2,"[9, 10, 11, 12]","[9.43, 7.43, 0.27]",[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C01832,KEGG,"{u'e-': 502, u'C': 33, u'H': 54, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28?,32-/m1/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01833,KEGG,"{u'e-': 154, u'H': 23, u'C': 13, u'O': 4, u'N': 3}","InChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1",1,"[22, 23, 24, 25, 26]","[9.3, 4.04, 3.37, 0.85]",CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3]"
C01834,KEGG,{},,0,[0],[],,[0]
C01835,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.83, 13.3, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C01836,KEGG,{},,0,[0],[],,[0]
C01837,KEGG,"{u'e-': 40, u'H': 5, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",1,"[4, 5]",[8.7],CCN(=O)=O,"[-1, 0]"
C01838,KEGG,"{u'e-': 152, u'H': 36, u'C': 18, u'O': 1}","InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3",0,[36],[],CCCCCCCCCCCCCCCCCC=O,[0]
C01839,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)",2,"[5, 6, 7, 8]","[13.52, 9.92, 2.99]",Cc1cc(O)cc(O)c1C(=O)[O-],"[-3, -2, -1, 0]"
C01841,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15?/m1/s1",0,[24],[],C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C,[0]
C01842,KEGG,"{u'e-': 56, u'H': 11, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)",1,"[10, 11, 12]","[13.97, 0.32]",CCCCC(=O)N,"[-1, 0, 1]"
C01843,KEGG,"{u'e-': 166, u'H': 23, u'C': 15, u'O': 4, u'N': 3}","InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m0/s1",1,"[22, 23, 24]","[9.52, 3.44]",[O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1,"[-1, 0, 1]"
C01844,KEGG,"{u'e-': 230, u'H': 35, u'C': 23, u'O': 7}","InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1",0,"[35, 36]",[4.21],CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H]12,"[-1, 0]"
C01845,KEGG,"{u'e-': 34, u'H': 8, u'C': 3, u'O': 1}","InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",0,[8],[],CC(C)O,[0]
C01847,KEGG,"{u'e-': 240, u'C': 17, u'H': 21, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)",2,"[19, 20, 21, 22, 23]","[13.03, 12.4, 6.52, 1.49]",Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)([O-])[O-])c1c([nH]2)c(=O)[nH]c(=O)[nH]1,"[-4, -3, -2, -1, 0]"
C01848,KEGG,"{u'e-': 402, u'H': 48, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1",2,"[46, 47, 48, 49]","[9.25, 7.16, 2.99]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(OCC(=O)[O-])cc(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c2c(O)c3C,"[-3, -2, -1, 0]"
C01849,KEGG,"{u'e-': 400, u'H': 47, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1",1,"[46, 47, 48, 49]","[7.18, 5.16, 1.07]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c(O)c3C)C(=O)C(=CC32OCC(=O)O3)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C,"[-1, 0, 1, 2]"
C01850,KEGG,"{u'e-': 188, u'H': 15, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",4,"[11, 12, 13, 14, 15, 16]","[12.98, 12.37, 9.55, 8.94, 3.13]",Oc1c(O)cc(C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)C(=O)[O-])cc1,"[-5, -4, -3, -2, -1, 0]"
C01851,KEGG,"{u'e-': 162, u'H': 22, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15?,16?/m1/s1",0,"[22, 23]",[6.95],C[NH+]1[C@H]2C[C@@H](C[C@@H]1C1OC21)OC(=O)[C@H](CO)c1ccccc1,"[1, 2]"
C01852,KEGG,"{u'e-': 206, u'H': 24, u'C': 17, u'O': 10}","InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1",2,"[22, 23, 24]","[13.19, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O,"[-2, -1, 0]"
C01853,KEGG,"{u'e-': 94, u'H': 5, u'C': 8, u'O': 5}","InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)",2,"[3, 4, 5, 6, 7]","[12.82, 8.71, 3.89, 2.92]",Oc1cc(=O)cc(cc1O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C01854,KEGG,"{u'e-': 96, u'H': 16, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-",4,"[12, 13, 14, 15, 16]","[13.65, 12.8, 8.92, 7.16]",[NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C01855,KEGG,"{u'e-': 164, u'H': 17, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1",3,"[14, 15, 16, 17]","[13.2, 12.21, 9.46]",OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01857,KEGG,"{u'e-': 40, u'H': 3, u'C': 2, u'S': 1, u'O': 1}","InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)",0,"[3, 4]",[0.62],CC(=O)[S-],"[-1, 0]"
C01860,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1",0,[24],[],CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C,[0]
C01861,KEGG,"{u'e-': 98, u'S': 3, u'O': 6}","InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2",0,[0],[],[O-]S(=O)(=O)SS(=O)(=O)[O-],[-2]
C01863,KEGG,"{u'e-': 286, u'H': 26, u'C': 30, u'O': 10}","InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26]","[13.84, 13.23, 11.54, 10.94, 8.16, 7.56]",C[C@H]1O[C@H](C)c2c3[C@@H]1O[C@@]1(O)CC(=O)c4c5c6c7[C@H](O[C@@]8(O)CC(=O)c(c2O)c(c3c15)c68)[C@@H](C)O[C@H](C)c7c4O,"[-6, -5, -4, -3, -2, -1, 0]"
C01864,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'O': 4}","InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",0,[8],[],COc1c2occc2cc2c1oc(=O)cc2,[0]
C01865,KEGG,"{u'e-': 214, u'C': 19, u'F': 3, u'H': 11, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)",0,"[11, 12, 13]","[3.97, 2.31]",[O-]C(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12,"[-1, 0, 1]"
C01866,KEGG,{},,0,[0],[],,[0]
C01867,KEGG,{},,0,[0],[],,[0]
C01868,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m0/s1",0,[14],[],CC(C)[C@]12C[C@H]1C(=C)C(=O)C2,[0]
C01869,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",2,"[12, 13, 14]","[9.76, 9.15]",C[NH2+]C[C@H](O)c1ccc(O)cc1,"[-1, 0, 1]"
C01870,KEGG,"{u'e-': 226, u'H': 25, u'C': 19, u'O': 10, u'N': 1}","InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11?,12+,13-,14+,15-,16+,17+,18-,19?/m0/s1",4,"[21, 22, 23, 24, 25]","[13.58, 13.06, 12.46, 11.93]",O[C@H]1CO[C@@H](OC[C@H]2OC(OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C01871,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'S': 2}",InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2,0,[8],[],C1CSCCS1,[0]
C01872,KEGG,{},,0,[0],[],,[0]
C01874,KEGG,"{u'I': 1, u'H': 5, u'C': 6, u'e-': 102, u'O': 1}","InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",1,"[4, 5]",[8.41],Oc1ccccc1I,"[-1, 0]"
C01875,KEGG,"{u'e-': 96, u'H': 22, u'C': 11, u'O': 1}","InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3",0,[22],[],CCCCCCCCCC(=O)C,[0]
C01876,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3",0,[30],[],CC12CCCC1C1CCC3CC(=O)CCC3(C)C1CC2,[0]
C01877,KEGG,"{u'e-': 68, u'H': 7, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1",0,"[7, 8, 9]","[6.8, 2.48]",[O-]C(=O)[C@@H]1CC(=O)C[NH2+]1,"[0, 1, 2]"
C01879,KEGG,"{u'e-': 68, u'H': 6, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",0,"[6, 7, 8, 9]","[5.66, 3.63, 1.0]",[O-]C(=O)[C@@H]1CCC(=O)N1,"[-1, 0, 1, 2]"
C01880,KEGG,"{u'e-': 62, u'H': 10, u'C': 6, u'O': 2}",InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,0,[10],[],O=C1CCCCCO1,[0]
C01881,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-15,17H,3-12H2,1-2H3",0,[30],[],CC12CCCC1C1C(CC2)C2(C)CCCCC2CC1=O,[0]
C01882,KEGG,"{u'e-': 290, u'C': 15, u'H': 21, u'O': 14, u'N': 5, u'P': 2}","InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.93, 12.75, 12.11, 4.99, 3.17, 1.73]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C01883,KEGG,{},,0,[0],[],,[0]
C01884,KEGG,{},,0,[0],[],,[0]
C01885,KEGG,{},,0,[0],[],,[0]
C01887,KEGG,{},,0,[0],[],,[0]
C01888,KEGG,"{u'e-': 40, u'H': 8, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3",1,"[7, 8]",[7.84],CC(=O)C[NH3+],"[0, 1]"
C01889,KEGG,{},,0,[0],[],,[0]
C01890,KEGG,{},,0,[0],[],,[0]
C01892,KEGG,"{u'e-': 78, u'H': 5, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)",0,"[5, 6]",[3.98],[O-]C(=O)C1CSSC1,"[-1, 0]"
C01893,KEGG,"{u'e-': 130, u'C': 10, u'H': 17, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1",1,"[16, 17]",[13.23],NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,"[-1, 0]"
C01894,KEGG,"{u'e-': 520, u'C': 31, u'H': 46, u'O': 18, u'N': 9, u'P': 3, u'S': 2}","InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17+,18-,21-,23+,24+,25?,29+/m0/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[6.27, 5.8, 5.38, 4.83, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01895,KEGG,"{u'e-': 754, u'C': 55, u'H': 86, u'O': 21, u'N': 20, u'S': 2}","InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40?,41-,42?,52?,53?/m0/s1",1,"[85, 86, 87, 88, 89, 90, 91, 92, 93]","[11.96, 5.65, 5.0, 4.54, 4.09, 3.58, 3.1, 2.58]",C[C@@H](O)[C@H]([NH+]=C([O-])[C@@H](C)[C@H](O)[C@@H](C)[NH+]=C([O-])[C@@H](N=C(O)c1c(C)c(N)nc(n1)[C@H](CC(=[NH2+])[O-])NC[C@H]([NH3+])C(=[NH2+])[O-])C(OC1O[C@@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]1O)c1cnc[nH]1)C(=O)NCCc1nc(cs1)c1nc(cs1)C(=[NH+]CCCCNC(=[NH2+])N)[O-],"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C01897,KEGG,"{u'e-': 182, u'H': 16, u'C': 20, u'O': 4, u'N': 2}","InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",1,"[15, 16, 17]","[11.71, 3.07]",CC[C@@]1(O)C(=O)OCc2c1cc1n(Cc3cc4ccccc4nc13)c2=O,"[-1, 0, 1]"
C01898,KEGG,{},,0,[0],[],,[0]
C01901,KEGG,{},,0,[0],[],,[0]
C01902,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1",0,[50],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C,[0]
C01904,KEGG,"{u'e-': 82, u'H': 12, u'C': 5, u'O': 5}","InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1",2,"[10, 11, 12]","[13.74, 12.76]",OC[C@@H](O)C(O)[C@H](O)CO,"[-2, -1, 0]"
C01905,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",2,"[6, 7, 8, 9]","[12.95, 9.5, 2.06]",NC(=O)C[C@@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C01906,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1",3,"[9, 10, 11, 12]","[13.33, 12.26, 10.91]",OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C01907,KEGG,"{u'e-': 278, u'H': 30, u'C': 27, u'O': 10, u'N': 1}","InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.68, 12.78, 9.93, 9.17, 8.0]",COc1cccc2c1C(=O)c1c(O)c3c(C[C@](O)(C[C@@H]3O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C(=O)C)c(O)c1C2=O,"[-4, -3, -2, -1, 0, 1]"
C01909,KEGG,"{u'e-': 116, u'H': 17, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)",0,"[17, 18]",[4.38],CC1NC(=O)NC1CCCCCC(=O)[O-],"[-1, 0]"
C01910,KEGG,{},,0,[0],[],,[0]
C01912,KEGG,"{u'e-': 400, u'H': 68, u'C': 37, u'O': 13, u'N': 1}","InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",5,"[63, 64, 65, 66, 67, 68]","[13.95, 13.34, 12.91, 12.44, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"[-4, -3, -2, -1, 0, 1]"
C01913,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4,0,[0],[],[C]#N,[0]
C01915,KEGG,{},,0,[0],[],,[0]
C01917,KEGG,"{u'e-': 252, u'H': 40, u'C': 18, u'O': 10, u'N': 4}","InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.4, 12.92, 12.43, 9.75, 9.03, 8.26, 7.67]",C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C01918,KEGG,{},,0,[0],[],,[0]
C01920,KEGG,"{u'e-': 482, u'C': 31, u'H': 46, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13-/t20-,24-,25-,26?,30-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[6.46, 5.81, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)/C)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01921,KEGG,"{u'e-': 254, u'H': 42, u'C': 26, u'O': 6, u'N': 1}","InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",0,"[42, 43, 44, 45]","[5.88, 3.83, 1.83]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0, 1, 2]"
C01923,KEGG,{},,0,[0],[],,[0]
C01924,KEGG,"{u'e-': 102, u'H': 17, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",2,"[15, 16, 17, 18]","[12.3, 9.45, 2.49]",NC(=[NH2+])NCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C01925,KEGG,"{u'e-': 282, u'H': 40, u'C': 20, u'O': 13, u'N': 3}","InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18-,19?,20?/m1/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.71, 13.2, 12.7, 11.41, 9.83, 8.6, 7.92]",C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C01926,KEGG,"{u'e-': 186, u'C': 19, u'Cl': 1, u'H': 15, u'O': 4, u'N': 1}","InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",0,"[15, 16]",[3.8],COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)[O-])c2c1,"[-1, 0]"
C01927,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2",1,"[11, 12]",[13.2],O=C1C(COc2ccccc12)c1ccccc1,"[-1, 0]"
C01928,KEGG,{},,0,[0],[],,[0]
C01929,KEGG,"{u'e-': 74, u'H': 10, u'C': 6, u'O': 1, u'N': 3}","InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1",2,"[8, 9, 10, 11]","[12.92, 7.7, 6.55]",[NH3+][C@@H](Cc1c[nH]cn1)C=O,"[-1, 0, 1, 2]"
C01930,KEGG,"{u'e-': 80, u'H': 17, u'C': 6, u'O': 1, u'N': 3}","InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1",3,"[14, 15, 16, 17]","[13.59, 10.22, 8.68]",NC(=O)[C@@H]([NH3+])CCCC[NH3+],"[-1, 0, 1, 2]"
C01931,KEGG,{},,0,[0],[],,[0]
C01933,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",1,"[12, 13, 14]","[9.53, 2.79]",CCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C01934,KEGG,"{u'e-': 96, u'H': 11, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1",2,"[9, 10, 11, 12]","[13.6, 12.7, 3.53]",C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C01935,KEGG,{},,0,[0],[],,[0]
C01936,KEGG,"{u'e-': 526, u'H': 62, u'C': 36, u'O': 31}","InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1",7,"[55, 56, 57, 58, 59, 60, 61, 62]","[13.39, 12.93, 12.61, 12.34, 12.07, 11.73, 11.15]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C01937,KEGG,"{u'e-': 238, u'H': 20, u'C': 20, u'O': 5, u'N': 8}","InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[8.71, 7.88, 4.11, 3.25, 0.09]",CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C01938,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-2,11-12H,3-4H2",2,"[6, 7, 8]","[10.28, 8.49]",Oc1c2C(=O)CCC(=O)c2c(O)cc1,"[-2, -1, 0]"
C01941,KEGG,"{u'e-': 262, u'H': 22, u'C': 23, u'O': 9, u'N': 4}","InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[10.35, 9.61, 9.03, 4.2, 3.04, 1.77, 0.39]",[NH3+][C@H](CCOc1ccc(cc1)C(=N[O-])C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C01942,KEGG,"{u'e-': 478, u'C': 30, u'H': 48, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25?,29-/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01943,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1",0,[50],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3,[0]
C01944,KEGG,"{u'e-': 470, u'C': 29, u'H': 46, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24?,28-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C01945,KEGG,"{u'e-': 436, u'H': 67, u'C': 44, u'O': 13}","InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31?,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44?/m1/s1",3,"[64, 65, 66, 67, 68]","[13.96, 13.47, 12.93, 3.76]",C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)/C=C/[C@@H](C)[C@@H]3CC(=CC4(OC(C[C@@](C)(O)C(=O)[O-])CC[C@H]4O)O3)C)OC2[C@H](O)C1=C)C1O[C@@]2(CCCCO2)CC[C@H]1C,"[-4, -3, -2, -1, 0]"
C01946,KEGG,"{u'e-': 374, u'H': 62, u'C': 35, u'O': 12, u'N': 1}","InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30?,31-,34?,35+/m0/s1",3,"[59, 60, 61, 62]","[13.34, 12.67, 8.38]",CO[C@H]1C[C@H](O[C@H]2[C@H](C)C(OC3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,"[-2, -1, 0, 1]"
C01948,KEGG,"{u'e-': 128, u'H': 30, u'C': 15, u'O': 1}","InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3",0,[30],[],CCCCCCCCCCCCCCC=O,[0]
C01949,KEGG,"{u'e-': 48, u'H': 10, u'C': 5, u'O': 1}","InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",0,[10],[],CCCC(=O)C,[0]
C01950,KEGG,"{u'e-': 64, u'H': 6, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",0,"[6, 7, 8]","[6.73, 4.9]",NC(=O)c1ccccn1,"[0, 1, 2]"
C01951,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3",0,[14],[],CC(=C1CCC(=CC1=O)C)C,[0]
C01952,KEGG,"{u'e-': 262, u'H': 41, u'C': 18, u'O': 4, u'N': 12}","InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)/t10-,11-,12-/m0/s1",4,"[37, 38, 39, 40, 41, 42, 43, 44]","[12.51, 12.03, 11.55, 8.81, 4.39, 3.75, 3.17]",NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6]"
C01953,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C01956,KEGG,"{u'e-': 64, u'H': 5, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",1,"[4, 5, 6]","[7.39, 3.94]",NC(=O)c1nccnc1,"[-1, 0, 1]"
C01957,KEGG,"{u'e-': 198, u'H': 21, u'C': 16, u'O': 10}","InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1",2,"[19, 20, 21, 22]","[13.2, 12.21, 4.24]",OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C01958,KEGG,{},,0,[0],[],,[0]
C01959,KEGG,"{u'e-': 88, u'C': 3, u'H': 9, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)",1,"[8, 9]",[12.23],NC(=[NH2+])NCCS(=O)(=O)[O-],"[-1, 0]"
C01960,KEGG,{},,0,[0],[],,[0]
C01961,KEGG,"{u'e-': 158, u'C': 8, u'H': 19, u'O': 6, u'N': 4, u'P': 1}","InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1",2,"[17, 18, 19, 20, 21]","[11.71, 9.57, 2.06, 1.26]",C[NH+](C)[C@@H](COP(=O)([O-])OCCNC(=[NH2+])N)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C01962,KEGG,"{u'e-': 80, u'C': 3, u'H': 7, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",2,"[5, 6, 7, 8]","[9.6, 8.9, 2.04]",[NH3+][C@@H](CSS)C(=O)[O-],"[-2, -1, 0, 1]"
C01963,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3",0,[10],[],CC(=O)Oc1ccc(C)cc1,[0]
C01964,KEGG,"{u'e-': 146, u'C': 14, u'Cl': 1, u'H': 13, u'O': 2, u'S': 1}","InChI=1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3",0,[13],[],Cc1ccc(cc1)S(=O)(=O)c1ccc(CCl)cc1,[0]
C01965,KEGG,"{u'e-': 154, u'H': 19, u'C': 14, u'O': 3, u'N': 4}","InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",4,"[15, 16, 17, 18, 19]","[13.71, 11.65, 9.9, 7.85]",COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,"[-3, -2, -1, 0, 1]"
C01967,KEGG,"{u'e-': 438, u'H': 82, u'C': 54, u'O': 4}","InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+",0,[82],[],COC1=C(OC)C(=O)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(C)C1=O,[0]
C01968,KEGG,"{u'e-': 428, u'H': 92, u'C': 56}","InChI=1S/C56H92/c1-14-25-47(4)28-16-29-49(6)32-18-33-51(8)36-20-37-53(10)40-22-41-55(12)44-24-45-56(13)43-23-42-54(11)39-21-38-52(9)35-19-34-50(7)31-17-30-48(5)27-15-26-46(2)3/h25-26,29-30,33-34,37-38,41-42,45H,14-24,27-28,31-32,35-36,39-40,43-44H2,1-13H3/b47-25+,48-30+,49-29+,50-34+,51-33+,52-38+,53-37+,54-42+,55-41+,56-45+",0,[92],[],CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,[0]
C01969,KEGG,"{u'e-': 218, u'H': 12, u'C': 20, u'O': 8, u'N': 3}","InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)",3,"[9, 10, 11, 12, 13, 14, 15]","[13.3, 9.09, 8.35, 3.86, 0.97, 0.26]",[NH3+]C(CC(=O)c1c2[nH]c3c4c(=O)cc(nc4c(=O)cc3oc2ccc1)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C01970,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10?,11-,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C01971,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C01972,KEGG,{},,0,[0],[],,[0]
C01977,KEGG,{},,0,[0],[],,[0]
C01978,KEGG,{},,0,[0],[],,[0]
C01983,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1",1,"[6, 7, 8]","[13.57, 3.75]",O[C@@H](C(=O)[O-])c1ccccc1,"[-2, -1, 0]"
C01984,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1",1,"[6, 7, 8]","[13.57, 3.75]",O[C@H](C(=O)[O-])c1ccccc1,"[-2, -1, 0]"
C01985,KEGG,{},,0,[0],[],,[0]
C01986,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3",0,[30],[],CC12CC(=O)CC1C1CCC3CC(O)CCC3(C)C1CC2,[0]
C01987,KEGG,"{u'e-': 58, u'H': 7, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",1,"[6, 7, 8]","[10.35, 4.52]",Nc1ccccc1O,"[-1, 0, 1]"
C01988,KEGG,"{u'e-': 72, u'H': 4, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",0,"[4, 5]",[6.43],[O-]c1ccccc1N(=O)=O,"[-1, 0]"
C01989,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)",0,"[8, 9, 10]","[5.4, 3.55]",CCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C01990,KEGG,"{u'e-': 106, u'H': 3, u'C': 6, u'O': 8}","InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)",2,"[1, 2, 3, 4, 5, 6]","[13.7, 12.71, 4.7, 3.2, 2.12]",OC(C(=O)[O-])C(=C(O)C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C01991,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)",0,"[7, 8]",[4.44],OCCCC(=O)[O-],"[-1, 0]"
C01992,KEGG,{},,0,[0],[],,[0]
C01993,KEGG,"{u'e-': 138, u'H': 10, u'C': 10, u'O': 5, u'N': 4}","InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",3,"[7, 8, 9, 10]","[13.88, 12.48, 11.6]",O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O)C=O,"[-3, -2, -1, 0]"
C01995,KEGG,"{u'e-': 40, u'H': 7, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",1,"[6, 7, 8]","[11.82, 3.24]",CC(=NO)C,"[-1, 0, 1]"
C01996,KEGG,"{u'e-': 80, u'H': 16, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",0,[16],[],CC(=O)OCC[N+](C)(C)C,[1]
C01997,KEGG,{},,0,[0],[],,[0]
C01998,KEGG,"{u'e-': 28, u'H': 3, u'C': 3, u'N': 1}","InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",0,[3],[],C=CC#N,[0]
C02000,KEGG,{},,0,[0],[],,[0]
C02001,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}","InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2",0,[6],[],OCC=C,[0]
C02002,KEGG,{},,0,[0],[],,[0]
C02003,KEGG,{},,0,[0],[],,[0]
C02004,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1",0,[24],[],C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C,[0]
C02006,KEGG,"{u'e-': 154, u'H': 11, u'C': 17, u'O': 5}","InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-",2,"[9, 10, 11, 12]","[9.65, 9.05, 6.71]",Oc1ccc(C=C2OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1,"[-3, -2, -1, 0]"
C02007,KEGG,"{u'e-': 162, u'H': 11, u'C': 17, u'O': 6}","InChI=1S/C17H12O6/c18-10-3-1-9(2-4-10)7-14-16(21)15(17(22)23-14)12-6-5-11(19)8-13(12)20/h1-8,18-21H/b14-7-",3,"[8, 9, 10, 11, 12]","[10.4, 9.46, 8.84, 6.37]",Oc1ccc(C=C2OC(=O)C(=C2[O-])c2c(O)cc(O)cc2)cc1,"[-4, -3, -2, -1, 0]"
C02008,KEGG,"{u'e-': 230, u'H': 27, u'C': 27, u'O': 5}","InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-",2,"[25, 26, 27, 28]","[9.46, 8.86, 6.91]",CC(=CCc1c(O)ccc(C=C2OC(=O)C(=C2[O-])c2cc(CC=C(C)C)c(O)cc2)c1)C,"[-3, -2, -1, 0]"
C02009,KEGG,"{u'e-': 62, u'H': 6, u'C': 7, u'N': 2}","InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",1,"[5, 6, 7]","[12.25, 5.79]",[nH]1cnc2ccccc12,"[-1, 0, 1]"
C02010,KEGG,"{u'e-': 224, u'H': 27, u'C': 17, u'O': 5, u'N': 8}","InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9?,10-,13+,14-/m0/s1",2,"[25, 26, 27, 28, 29, 30, 31, 32]","[12.23, 9.75, 5.98, 5.12, 3.3, 2.3, 1.23]",CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(N)nc1=O)C(=[NH2+])N,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C02012,KEGG,{},,0,[0],[],,[0]
C02013,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18?,19?,20?,21?,22?,23?,24?/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.61, 13.05, 12.62, 12.26, 11.87, 11.19]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)C(OC4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02014,KEGG,{},,0,[0],[],,[0]
C02015,KEGG,"{u'e-': 798, u'C': 42, u'H': 62, u'O': 32, u'N': 14, u'P': 6, u'S': 2}","InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31?,32?,39-,40-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.2, 5.6, 3.58, 3.01, 2.17, 1.67, 1.06, 0.52]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C02017,KEGG,{},,0,[0],[],,[0]
C02018,KEGG,"{u'e-': 54, u'H': 3, u'C': 5, u'N': 3}","InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H",0,[3],[],N#Cc1nccnc1,[0]
C02020,KEGG,"{u'e-': 48, u'H': 10, u'C': 5, u'O': 1}","InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2",0,[10],[],OC1CCCC1,[0]
C02021,KEGG,{},,0,[0],[],,[0]
C02022,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'O': 4}","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1",1,"[7, 8]",[12.32],OC[C@@H](O)C(=O)CO,"[-1, 0]"
C02023,KEGG,{},,0,[0],[],,[0]
C02024,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6?/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C02026,KEGG,"{u'e-': 52, u'H': 8, u'C': 4, u'N': 3}","InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)",1,"[7, 8, 9]","[10.5, 3.11]",NC1=[NH+]CNC=C1,"[0, 1, 2]"
C02027,KEGG,"{u'e-': 252, u'H': 31, u'C': 26, u'O': 8}","InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1",0,"[31, 32]",[4.21],CC1=C2CC(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)[O-],"[-1, 0]"
C02028,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 4}","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",0,"[2, 3, 4]","[5.92, 2.43]",[O-]C(=O)CC(=O)[O-],"[-2, -1, 0]"
C02029,KEGG,"{u'e-': 118, u'H': 15, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1",0,"[15, 16, 17]","[5.55, 3.93]",C[C@H](CO)CCNc1c2[nH]cnc2ncn1,"[0, 1, 2]"
C02030,KEGG,"{u'e-': 520, u'C': 36, u'H': 54, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b23-11+,24-17+/t25-,29-,30-,31?,35-/m1/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[6.46, 5.81, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CC(=CCC/C(=C/CC/C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)/C)/C)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02031,KEGG,{},,0,[0],[],,[0]
C02033,KEGG,"{u'e-': 252, u'H': 46, u'C': 20, u'O': 7, u'N': 5}","InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.84, 13.16, 12.55, 10.09, 9.62, 9.2, 8.75, 7.83]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C02034,KEGG,"{u'e-': 194, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14?,17+,18+,19-,20-/m0/s1",0,"[24, 25, 26]","[4.61, 3.94]",C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H](C12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02035,KEGG,"{u'e-': 178, u'H': 23, u'C': 19, u'O': 5}","InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",0,"[23, 24]",[4.29],C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C02037,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",1,"[7, 8, 9, 10, 11]","[9.33, 4.22, 3.34, 0.2]",[NH3+]CC(=O)NCC(=O)[O-],"[-1, 0, 1, 2, 3]"
C02038,KEGG,{},,0,[0],[],,[0]
C02040,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H",1,"[6, 7]",[9.26],Oc1c2cc[nH]c2ccc1,"[-1, 0]"
C02041,KEGG,"{u'e-': 566, u'C': 41, u'H': 70, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36?,40-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77, 78]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02043,KEGG,"{u'e-': 108, u'H': 10, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)",0,"[10, 11]",[4.14],OC(Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0]"
C02045,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'O': 4}","InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1",1,"[7, 8]",[12.32],OC[C@H](O)C(=O)CO,"[-1, 0]"
C02046,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1",1,"[23, 24]",[9.39],C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1,"[0, 1]"
C02047,KEGG,{},,0,[0],[],,[0]
C02048,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.65, 13.2, 12.77, 12.17, 11.25]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C02049,KEGG,{},,0,[0],[],,[0]
C02050,KEGG,"{u'e-': 546, u'C': 39, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34?,38-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02051,KEGG,{},,0,[0],[],,[0]
C02052,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.61, 13.05, 12.62, 12.26, 11.87, 11.19]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02055,KEGG,{},,0,[0],[],,[0]
C02056,KEGG,{},,0,[0],[],,[0]
C02057,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",1,"[10, 11, 12]","[9.45, 2.47]",[NH3+]C(Cc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C02058,KEGG,{},,0,[0],[],,[0]
C02059,KEGG,"{u'e-': 248, u'H': 46, u'C': 31, u'O': 2}","InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+",0,[46],[],CC(C)CCCC(C)CCCC(C)CCCC(=CC=C1C(C)C(=O)c2ccccc2C1=O)C,[0]
C02060,KEGG,"{u'e-': 566, u'C': 41, u'H': 70, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36?,40-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77, 78]","[6.47, 5.82, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02061,KEGG,{},"InChI=1S/C13H14O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h1,5,7H,6H2,2-4H3/b8-5-",0,[0],[],,[0]
C02064,KEGG,"{u'e-': 174, u'H': 37, u'C': 20, u'O': 2}","InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1",0,"[37, 38]",[4.6],CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C02065,KEGG,{},,0,[0],[],,[0]
C02066,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3",1,"[15, 16]",[9.7],C[NH+]1C2CCC1CC(O)C2,"[0, 1]"
C02067,KEGG,"{u'e-': 128, u'H': 12, u'C': 9, u'O': 6, u'N': 2}","InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",3,"[9, 10, 11, 12]","[13.71, 12.72, 11.54]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C02069,KEGG,{},,0,[0],[],,[0]
C02072,KEGG,"{u'e-': 444, u'C': 27, u'H': 35, u'O': 19, u'N': 9, u'P': 2}","InChI=1S/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-17(39)16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)36-6-3-15(30)33-27(36)44)9-50-57(47,48)54-20-10(7-37)51-23(18(20)40)35-5-2-14(29)32-26(35)43/h1-6,10-12,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.26, 5.78, 5.31, 3.0, 2.56, 2.18, 1.76, 1.28]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2[C@@H](COP(=O)([O-])O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3ccc(N)nc3=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C02073,KEGG,{},,0,[0],[],,[0]
C02074,KEGG,"{u'e-': 272, u'H': 32, u'C': 27, u'O': 8, u'N': 2}","InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13?,16-,17-,18+,19-,20+,21-,22+,24+,25?,26?,27+/m0/s1",2,"[30, 31, 32, 33, 34]","[13.2, 12.21, 5.04, 1.71]",C/C=C/1\C2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(=O)C)[C@@H]24)C3=Nc2ccccc52)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C02075,KEGG,{},,0,[0],[],,[0]
C02076,KEGG,"{u'e-': 112, u'H': 14, u'C': 7, u'O': 7}","InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1",3,"[11, 12, 13, 14]","[13.41, 12.57, 10.28]",OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02077,KEGG,"{u'e-': 40, u'H': 5, u'C': 1, u'O': 1, u'N': 3}","InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",0,"[5, 6]",[6.78],NNC(=O)N,"[0, 1]"
C02078,KEGG,"{u'e-': 178, u'H': 26, u'C': 14, u'O': 7, u'N': 2}","InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1",3,"[23, 24, 25, 26, 27]","[13.28, 9.4, 8.58, 6.91]",C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)C(O[C@H](C)CC3=O)O[C@@H]2[C@H]1O,"[-1, 0, 1, 2, 3]"
C02079,KEGG,"{u'e-': 246, u'H': 27, u'C': 28, u'O': 3, u'N': 4}","InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28?/m1/s1",2,"[25, 26, 27, 28]","[9.56, 7.77, 4.06]",C[NH2+][C@@H]1C[C@@H]2OC(C)([C@@H]1OC)n1c3ccccc3c3c1c1c(c4c(cccc4)n21)c1c3CNC1=O,"[-1, 0, 1, 2]"
C02080,KEGG,"{u'e-': 106, u'H': 3, u'C': 9, u'O': 6}","InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)",1,"[2, 3, 4]","[10.07, 6.15]",Oc1cc([O-])c2C(=O)OC(=O)c2cc1=O,"[-2, -1, 0]"
C02081,KEGG,"{u'e-': 264, u'H': 21, u'C': 25, u'O': 8, u'N': 4}","InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)",1,"[20, 21, 22, 23]","[9.22, 3.89, 0.76]",COc1c(OC)c(O)c(cc1)c1c(C)c(nc(c1N)c1nc2c(cc1)C(=O)C(=C(N)C2=O)OC)C(=O)[O-],"[-2, -1, 0, 1]"
C02083,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",0,[8],[],C1OC1c1ccccc1,[0]
C02084,KEGG,"{u'e-': 114, u'S': 4, u'O': 6}","InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)",0,[0],[],[O-]S(=O)(=O)SSS(=O)(=O)[O-],[-2]
C02085,KEGG,{},,0,[0],[],,[0]
C02086,KEGG,"{u'e-': 48, u'H': 3, u'C': 2, u'S': 1, u'O': 2}","InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",1,"[2, 3, 4]","[9.86, 4.2]",[O-]C(=O)CS,"[-2, -1, 0]"
C02087,KEGG,"{u'e-': 176, u'C': 13, u'Cl': 1, u'H': 22, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/t11-/m0/s1",2,"[20, 21, 22]","[11.87, 9.89]",Cc1ccc(cc1)S(=O)(=O)N[C@H](CCl)CCCNC(=[NH2+])N,"[-1, 0, 1]"
C02088,KEGG,"{u'e-': 184, u'C': 17, u'Cl': 1, u'H': 18, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1",1,"[17, 18]",[10.17],Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl,"[-1, 0]"
C02089,KEGG,{},,0,[0],[],,[0]
C02090,KEGG,"{u'e-': 386, u'C': 27, u'H': 50, u'O': 10, u'N': 9, u'S': 2}","InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1",1,"[49, 50, 51, 52, 53, 54, 55, 56, 57]","[10.65, 5.85, 5.02, 4.59, 4.22, 3.89, 3.54, 3.11]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C02091,KEGG,"{u'e-': 70, u'H': 7, u'C': 3, u'O': 3, u'N': 3}","InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1",1,"[6, 7, 8, 9, 10]","[7.94, 6.45, 4.24, 0.28]",NC(=O)N[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C02094,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C02095,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02096,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02097,KEGG,"{u'e-': 294, u'C': 16, u'H': 24, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1",4,"[20, 21, 22, 23, 24, 25, 26]","[13.92, 13.14, 12.2, 7.62, 3.18, 1.73]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C02099,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1",0,[12],[],O=C1C[C@H](Oc2ccccc12)c1ccccc1,[0]
C02100,KEGG,{},,0,[0],[],,[0]
C02101,KEGG,"{u'e-': 440, u'H': 52, u'C': 30, u'O': 26}","InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18+,19+,20+,21-,22+,23?,24?,25?,26-,27?,28+,29?,30?/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.75, 13.27, 12.81, 12.47, 12.16, 11.79, 11.17]",OC[C@H]1OC(OC2[C@H](O)[C@H](O)C(OC3[C@H](O)[C@@H](O)C(OC4[C@H](O)[C@H](O)[C@H](O[C@@H]5[C@H](O)[C@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C02103,KEGG,{},,0,[0],[],,[0]
C02104,KEGG,"{u'e-': 80, u'H': 11, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",0,"[11, 12]",[4.38],C[C@](O)(CCO)CC(=O)[O-],"[-1, 0]"
C02105,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1",3,"[21, 22, 23, 24]","[10.37, 9.76, 7.89]",COc1c(O)cc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C02106,KEGG,"{u'e-': 174, u'H': 21, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1",2,"[19, 20, 21, 22]","[10.17, 9.18, 6.21]",COc1c(O)cc2[C@@H]3Cc4c(CN3CCc2c1)c(O)c(OC)cc4,"[-2, -1, 0, 1]"
C02107,KEGG,"{u'e-': 78, u'H': 4, u'C': 4, u'O': 6}","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1",1,"[3, 4, 5, 6]","[13.03, 4.79, 2.72]",O[C@@H]([C@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C02108,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)C2CCC1(C)OC(=O)C2,[0]
C02110,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+",0,[28],[],CC(=CC=O)/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C02111,KEGG,{},,0,[0],[],,[0]
C02112,KEGG,{},,0,[0],[],,[0]
C02115,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)",1,"[8, 9, 10]","[9.18, 2.17]",CC([NH3+])(CO)C(=O)[O-],"[-1, 0, 1]"
C02116,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",1,"[6, 7]",[9.03],CC(C)N(=O)=O,"[-1, 0]"
C02117,KEGG,"{u'e-': 182, u'H': 37, u'C': 20, u'O': 3}","InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18+/m1/s1",0,"[37, 38]",[3.73],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C(=O)[O-],"[-1, 0]"
C02118,KEGG,{},,0,[0],[],,[0]
C02119,KEGG,{},,0,[0],[],,[0]
C02122,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)",0,"[9, 10]",[4.37],CCCC(=O)CC(=O)[O-],"[-1, 0]"
C02123,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1",0,"[10, 11, 12]","[5.52, 3.68]",CCCC([C@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02124,KEGG,"{u'e-': 66, u'H': 5, u'C': 6, u'O': 1, u'Cl': 1}","InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",1,"[4, 5]",[8.96],Oc1ccc(Cl)cc1,"[-1, 0]"
C02125,KEGG,{},,0,[0],[],,[0]
C02126,KEGG,"{u'e-': 72, u'H': 6, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",0,"[6, 7]",[0.91],Nc1ccc(cc1)N(=O)=O,"[0, 1]"
C02128,KEGG,{},,0,[0],[],,[0]
C02129,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)",0,"[9, 10]",[4.48],CC(=O)CCCC(=O)[O-],"[-1, 0]"
C02130,KEGG,"{u'e-': 204, u'H': 24, u'C': 14, u'O': 12}","InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1",4,"[20, 21, 22, 23, 24]","[13.33, 12.8, 12.17, 11.25]",CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C02131,KEGG,"{u'e-': 94, u'H': 17, u'C': 7, u'O': 1, u'N': 4}","InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)",1,"[16, 17, 18, 19]","[12.35, 6.98, 4.96]",CC(=O)NCCCCNC(=[NH2+])N,"[0, 1, 2, 3]"
C02132,KEGG,"{u'e-': 68, u'H': 5, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)",1,"[4, 5, 6]","[8.82, 2.86]",CC(=O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C02133,KEGG,{},,0,[0],[],,[0]
C02134,KEGG,"{u'e-': 196, u'H': 23, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3",0,"[23, 24]",[5.01],COc1c(OC)c2c(CC(=O)c3cc4c(OCO4)cc3CCN(C)C2)cc1,"[0, 1]"
C02135,KEGG,"{u'e-': 558, u'H': 71, u'C': 50, u'O': 12, u'N': 13}","InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1",1,"[70, 71, 72, 73, 74, 75, 76, 77, 78]","[11.91, 4.93, 4.5, 4.17, 3.89, 3.62, 3.32, 2.91]",CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C02137,KEGG,"{u'e-': 78, u'H': 5, u'C': 8, u'O': 3}","InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",0,"[5, 6]",[2.69],[O-]C(=O)C(=O)c1ccccc1,"[-1, 0]"
C02138,KEGG,"{u'e-': 186, u'H': 19, u'C': 15, u'O': 7, u'N': 3}","InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1",1,"[18, 19, 20]","[12.18, 3.58]",CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)Oc1ccc(cc1)N(=O)=O,"[-1, 0, 1]"
C02139,KEGG,"{u'e-': 314, u'H': 35, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1",0,"[35, 36, 37, 38]","[6.92, 3.82, 2.79]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-1, 0, 1, 2]"
C02140,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",1,"[29, 30]",[13.86],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C02141,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1",0,[50],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]54C[C@@]35CC[C@]12C,[0]
C02142,KEGG,{},,0,[0],[],,[0]
C02143,KEGG,{},,0,[0],[],,[0]
C02144,KEGG,{},,0,[0],[],,[0]
C02146,KEGG,{},,0,[0],[],,[0]
C02147,KEGG,"{u'e-': 112, u'H': 15, u'C': 8, u'S': 2, u'O': 2}","InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)",2,"[13, 14, 15, 16]","[10.45, 9.82, 4.91]",[O-]C(=O)CCCCC(S)CCS,"[-3, -2, -1, 0]"
C02150,KEGG,"{u'e-': 60, u'H': 3, u'C': 4, u'O': 4}","InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)",1,"[2, 3, 4]","[7.89, 2.63]",OC(=CC=O)C(=O)[O-],"[-2, -1, 0]"
C02151,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1",1,"[23, 24, 25]","[13.94, 5.92]",COC(=O)[C@@H](C=O)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C/C/1=C/C,"[-1, 0, 1]"
C02153,KEGG,"{u'e-': 214, u'C': 14, u'H': 18, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1",2,"[16, 17, 18]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C02154,KEGG,"{u'e-': 48, u'H': 6, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2",1,"[5, 6]",[12.84],OCC(O)C=O,"[-1, 0]"
C02155,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 3, u'N': 2}","InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",1,"[15, 16, 17, 18, 19]","[9.33, 4.55, 3.7, 0.2]",CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C02159,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-17,20-21H,3-11H2,1-2H3",0,[32],[],CC12CC(O)CC1C1CCC3CC(O)CCC3(C)C1CC2,[0]
C02160,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.84, 13.31, 12.87, 12.42, 11.96, 11.22]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02161,KEGG,"{u'e-': 110, u'H': 8, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2",0,[8],[],Nc1cc2nc3ccccc3oc2cc1=O,[0]
C02162,KEGG,"{u'e-': 128, u'H': 10, u'C': 13, u'O': 5}","InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3",0,[10],[],COc1c2occc2c(OC)c2c1oc(=O)cc2,[0]
C02163,KEGG,{},,0,[0],[],,[0]
C02165,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1",0,"[31, 32]",[4.65],CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C02166,KEGG,"{u'e-': 336, u'C': 30, u'H': 45, u'O': 9, u'N': 3, u'S': 1}","InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1",1,"[44, 45, 46, 47, 48, 49, 50, 51]","[9.54, 5.77, 4.57, 3.98, 3.37, 1.97, 1.47]",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C02167,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-",1,"[3, 4, 5, 6]","[9.45, 3.07, 2.34]",[O-]C(=O)C=CC(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C02168,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",0,"[14, 15]",[3.89],Cc1c(C)c(Nc2ccccc2C(=O)[O-])ccc1,"[-1, 0]"
C02170,KEGG,"{u'e-': 62, u'H': 4, u'C': 4, u'O': 4}","InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",0,"[4, 5, 6]","[6.26, 2.48]",CC(C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02171,KEGG,{},,0,[0],[],,[0]
C02172,KEGG,"{u'e-': 98, u'H': 7, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3",0,[7],[],CC(=O)N1C(=O)C(=O)c2ccccc12,[0]
C02173,KEGG,{},,0,[0],[],,[0]
C02174,KEGG,"{u'e-': 130, u'H': 1, u'O': 10, u'P': 3}","InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)",2,"[-1, 0, 1, 2, 3, 4]","[7.73, 7.12, 3.24, 2.45, 0.89]",OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1]"
C02179,KEGG,{},,0,[0],[],,[0]
C02180,KEGG,"{u'e-': 90, u'H': 5, u'C': 6, u'S': 1, u'O': 4}","InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",0,[5],[],[O-]S(=O)(=O)Oc1ccccc1,[-1]
C02181,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",0,"[7, 8]",[3.7],[O-]C(=O)COc1ccccc1,"[-1, 0]"
C02183,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",3,"[3, 4, 5, 6]","[11.78, 10.46, 9.13]",Oc1cc(O)cc(O)c1,"[-3, -2, -1, 0]"
C02185,KEGG,"{u'e-': 112, u'H': 18, u'C': 13, u'O': 2}","InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3",2,"[16, 17, 18]","[11.85, 10.02]",CC(=CCc1cc(O)c(C)c(C)c1O)C,"[-2, -1, 0]"
C02186,KEGG,{},,0,[0],[],,[0]
C02188,KEGG,{},,0,[0],[],,[0]
C02189,KEGG,{},,0,[0],[],,[0]
C02191,KEGG,"{u'e-': 298, u'H': 32, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",0,"[32, 33, 34, 35, 36]","[4.96, 4.5, 4.13, 3.68]",CC1=C(CCC(=O)[O-])C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3C)CCC(=O)[O-])c(C=C)c1C,"[-2, -1, 0, 1, 2]"
C02193,KEGG,"{u'e-': 54, u'H': 4, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2-",1,"[3, 4, 5]","[11.03, 3.42]",C/C(=N/O)/C(=O)[O-],"[-2, -1, 0]"
C02195,KEGG,"{u'e-': 178, u'H': 27, u'C': 17, u'S': 1, u'O': 4}","InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)",0,[27],[],[O-]S(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1,[-1]
C02196,KEGG,{},,0,[0],[],,[0]
C02197,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2,[0]
C02198,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1",0,"[31, 32]",[4.27],CCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C02199,KEGG,"{u'e-': 286, u'C': 15, u'H': 22, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13?,14+/m0/s1",4,"[18, 19, 20, 21, 22, 23, 24]","[13.28, 12.64, 12.06, 7.59, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02200,KEGG,"{u'e-': 294, u'C': 15, u'H': 24, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1",5,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.91, 13.03, 12.4, 8.71, 7.56, 3.17, 1.72]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C02201,KEGG,"{u'e-': 88, u'H': 10, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3",0,[10],[],COc1c(OC)cc(C=O)cc1,[0]
C02202,KEGG,"{u'e-': 213, u'H': 28, u'C': 25, u'O': 1, u'N': 4}","InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1",1,"[27, 28, 29, 30]","[8.38, 3.82, 1.65]",[N]=NC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1,"[0, 1, 2, 3]"
C02203,KEGG,"{u'e-': 236, u'H': 28, u'C': 23, u'O': 6, u'N': 3}","InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20+/m1/s1",2,"[26, 27, 28, 29, 30, 31, 32]","[11.34, 9.5, 4.35, 3.73, 3.05, 1.19]",CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=NO)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C02204,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02205,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02206,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1",0,[18],[],C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C,[0]
C02207,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1",1,"[9, 10, 11, 12]","[10.42, 3.82, 1.6]",C[C@@H]([NH2+]CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C02209,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02210,KEGG,{},,0,[0],[],,[0]
C02211,KEGG,{},,0,[0],[],,[0]
C02213,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1",0,[16],[],CC(C)[C@]12C[C@H]1C(=C)[C@H](O)C2,[0]
C02214,KEGG,"{u'e-': 68, u'H': 4, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",0,"[4, 5, 6]","[4.52, 3.69]",[O-]C(=O)C/C=C/C(=O)[O-],"[-2, -1, 0]"
C02216,KEGG,"{u'e-': 78, u'H': 7, u'C': 6, u'N': 5}","InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",1,"[6, 7, 8, 9]","[10.85, 4.13, 1.95]",Cn1cnc2ncnc2c1N,"[-1, 0, 1, 2]"
C02217,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)",0,"[17, 18]",[5.02],[O-]C(=O)CCCCCCCCC=O,"[-1, 0]"
C02218,KEGG,"{u'e-': 46, u'H': 5, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",1,"[4, 5, 6]","[8.64, 2.58]",[NH3+]C(=C)C(=O)[O-],"[-1, 0, 1]"
C02220,KEGG,"{u'e-': 82, u'H': 6, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-",1,"[5, 6, 7, 8]","[8.37, 3.89, 2.58]",[NH3+]C(=CC=CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C02221,KEGG,"{u'e-': 54, u'H': 4, u'C': 6, u'N': 2}",InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H,0,"[4, 5]",[0.98],N#Cc1ccccn1,"[0, 1]"
C02222,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 5}","InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-",0,"[4, 5, 6]","[3.85, 2.71]",[O-]C(=O)CC(=O)C=CC(=O)[O-],"[-2, -1, 0]"
C02223,KEGG,"{u'e-': 48, u'H': 10, u'C': 5, u'O': 1}","InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3",0,[10],[],CCC(C)C=O,[0]
C02224,KEGG,"{u'e-': 66, u'H': 16, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1",1,"[15, 16]",[13.84],CC(O)C[N+](C)(C)C,"[0, 1]"
C02225,KEGG,"{u'e-': 108, u'H': 7, u'C': 7, u'O': 7}","InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1",1,"[6, 7, 8, 9, 10]","[13.73, 5.5, 4.79, 3.18]",C[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C02226,KEGG,"{u'e-': 68, u'H': 4, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",0,"[4, 5, 6]","[5.79, 2.5]",C/C(=C/C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C02227,KEGG,"{u'e-': 76, u'H': 9, u'C': 10, u'N': 1}","InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",0,"[9, 10]",[4.25],Nc1cc2ccccc2cc1,"[0, 1]"
C02229,KEGG,"{u'e-': 40, u'H': 8, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2",1,"[7, 8]",[9.68],[NH3+]CCC=O,"[0, 1]"
C02230,KEGG,"{u'e-': 86, u'H': 7, u'C': 6, u'O': 1, u'N': 5}","InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)",1,"[6, 7, 8]","[10.59, 5.55]",Cn1c2c(nc[nH]2)c(=O)nc1N,"[-1, 0, 1]"
C02231,KEGG,"{u'e-': 60, u'H': 2, u'C': 3, u'O': 4, u'N': 1}","InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+",0,"[2, 3]",[2.5],[O-]C(=O)/C=C/N(=O)=O,"[-1, 0]"
C02232,KEGG,"{u'e-': 474, u'C': 27, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.12, 5.54, 4.92, 4.1, 3.61, 3.05, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02233,KEGG,"{u'e-': 62, u'H': 7, u'C': 5, u'O': 3}","InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)",0,"[7, 8]",[4.22],CCC(=O)CC(=O)[O-],"[-1, 0]"
C02234,KEGG,"{u'e-': 54, u'H': 4, u'C': 6, u'N': 2}",InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,0,"[4, 5]",[0.87],N#Cc1ccncc1,"[0, 1]"
C02235,KEGG,"{u'e-': 80, u'H': 5, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",2,"[3, 4, 5]","[11.18, 7.17]",Oc1c(O)cc(cc1)N(=O)=O,"[-2, -1, 0]"
C02236,KEGG,"{u'e-': 104, u'H': 4, u'C': 7, u'S': 1, u'O': 5}","InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",0,"[4, 5]",[3.93],[O-]C(=O)c1ccc(cc1)S(=O)(=O)[O-],"[-2, -1]"
C02237,KEGG,"{u'e-': 68, u'H': 6, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",0,"[6, 7, 8, 9]","[5.66, 3.63, 1.0]",[O-]C(=O)[C@H]1CCC(=O)N1,"[-1, 0, 1, 2]"
C02240,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}",InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2,0,[8],[],O=C1CCCCO1,[0]
C02241,KEGG,"{u'e-': 78, u'H': 7, u'C': 6, u'N': 5}","InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)",0,"[7, 8]",[5.3],Cn1cnc2ncnc(N)c12,"[0, 1]"
C02242,KEGG,"{u'e-': 86, u'H': 7, u'C': 6, u'O': 1, u'N': 5}","InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",1,"[6, 7, 8]","[7.89, 3.53]",Cn1cnc2c1c(=O)[nH]c(N)n2,"[-1, 0, 1]"
C02243,KEGG,"{u'e-': 148, u'H': 15, u'C': 11, u'O': 5, u'N': 4}","InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1",4,"[11, 12, 13, 14, 15, 16, 17]","[13.91, 12.85, 12.25, 9.04, 5.46, 3.96]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O,"[-3, -2, -1, 0, 1, 2, 3]"
C02244,KEGG,{},,0,[0],[],,[0]
C02245,KEGG,{},,0,[0],[],,[0]
C02246,KEGG,{},,0,[0],[],,[0]
C02247,KEGG,"{u'e-': 462, u'C': 28, u'H': 37, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44]","[6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02248,KEGG,{},,0,[0],[],,[0]
C02249,KEGG,"{u'e-': 558, u'C': 41, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36?,40-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.44, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02252,KEGG,{},,0,[0],[],,[0]
C02253,KEGG,"{u'e-': 126, u'H': 19, u'C': 12, u'O': 1, u'N': 4}","InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)",2,"[17, 18, 19, 20]","[12.13, 8.67, 5.41]",NC(=[NH2+])NCCCCNC(=O)c1ccccc1,"[-1, 0, 1, 2]"
C02255,KEGG,{},,0,[0],[],,[0]
C02256,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1",3,"[13, 14, 15, 16]","[13.94, 12.89, 8.96]",O[C@H]1CC[NH+]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12,"[-2, -1, 0, 1]"
C02257,KEGG,{},,0,[0],[],,[0]
C02261,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",1,"[8, 9, 10]","[9.53, 2.62]",CC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C02262,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[12.97, 11.73, 8.23]",[NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C02264,KEGG,"{u'e-': 104, u'H': 13, u'C': 6, u'O': 6, u'N': 1}","InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+/t3-,4+,5+,6+/m0/s1",3,"[10, 11, 12, 13, 14]","[13.54, 12.68, 7.28, 1.42]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/O,"[-3, -2, -1, 0, 1]"
C02265,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",1,"[10, 11, 12]","[9.45, 2.47]",[NH3+][C@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C02266,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1",2,"[6, 7, 8]","[13.27, 11.63]",O[C@@H]1COC(=O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C02267,KEGG,"{u'e-': 142, u'H': 16, u'C': 11, u'O': 4, u'N': 4}","InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1",2,"[14, 15, 16, 17, 18]","[13.94, 13.0, 6.54, 5.65]",OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O,"[-2, -1, 0, 1, 2]"
C02269,KEGG,{},,0,[0],[],,[0]
C02270,KEGG,{},,0,[0],[],,[0]
C02271,KEGG,"{u'e-': 42, u'H': 2, u'C': 1, u'Cl': 2}",InChI=1S/CH2Cl2/c2-1-3/h1H2,0,[2],[],ClCCl,[0]
C02272,KEGG,"{u'e-': 50, u'H': 10, u'C': 4, u'S': 1}","InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3",0,[10],[],CCSCC,[0]
C02273,KEGG,"{u'e-': 194, u'H': 16, u'C': 12, u'O': 13}","InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6?,7-,8-,11?,12?/m0/s1",4,"[12, 13, 14, 15, 16, 17, 18]","[13.6, 13.05, 12.3, 11.28, 3.46, 2.8]",OC1O[C@@H](C(OC2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C02274,KEGG,"{u'e-': 78, u'H': 8, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",0,[8],[],O=C1CCc2ccccc2O1,[0]
C02277,KEGG,"{u'e-': 106, u'H': 26, u'C': 12, u'O': 1}","InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",0,[26],[],CCCCCCCCCCCCO,[0]
C02278,KEGG,"{u'e-': 104, u'H': 24, u'C': 12, u'O': 1}","InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3",0,[24],[],CCCCCCCCCCCC=O,[0]
C02280,KEGG,"{u'e-': 314, u'C': 16, u'H': 23, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02282,KEGG,{},,0,[0],[],,[0]
C02283,KEGG,"{u'e-': 258, u'H': 45, u'C': 30, u'O': 4}","InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1",0,"[45, 46]",[4.44],CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)[O-],"[-1, 0]"
C02284,KEGG,"{u'e-': 442, u'H': 59, u'C': 42, u'O': 16}","InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22?,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35?,38+,39-,40-,41+,42+/m0/s1",3,"[56, 57, 58, 59, 60, 61, 62]","[13.54, 12.98, 12.25, 4.5, 3.57, 2.96]",CC1(C)C(CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)[O-])OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C02287,KEGG,"{u'e-': 62, u'H': 2, u'C': 3, u'O': 5}","InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",1,"[1, 2, 3, 4]","[13.39, 4.79, 2.16]",OC(C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C02288,KEGG,{},,0,[0],[],,[0]
C02289,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1",0,[14],[],CC(=C)[C@@H]1CCC(=CC1=O)C,[0]
C02290,KEGG,"{u'e-': 88, u'H': 17, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1",2,"[15, 16, 17]","[13.65, 12.81]",C[N+](C)(C)C[C@H](O)CC(=O)N,"[-1, 0, 1]"
C02291,KEGG,"{u'e-': 118, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",2,"[12, 13, 14, 15, 16]","[9.66, 8.98, 2.51, 1.79]",[NH3+][C@@H](CCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C02293,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+",0,[24],[],C/C(=C\OC=O)/CCC1=C(C)CCCC1(C)C,[0]
C02294,KEGG,"{u'e-': 40, u'H': 8, u'C': 2, u'N': 3}","InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)",1,"[7, 8]",[12.78],CNC(=[NH2+])N,"[0, 1]"
C02295,KEGG,"{u'e-': 76, u'H': 6, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)",0,"[6, 7, 8]","[4.62, 3.79]",CC(C(=O)[O-])C(=C)C(=O)[O-],"[-2, -1, 0]"
C02297,KEGG,"{u'e-': 48, u'H': 9, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6)",1,"[8, 9, 10, 11]","[7.81, 5.52, 3.35]",CC(=O)NC[NH3+],"[0, 1, 2, 3]"
C02298,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3",1,"[8, 9]",[8.09],CC(=O)n1cc(O)c2ccccc12,"[-1, 0]"
C02299,KEGG,"{u'e-': 58, u'H': 9, u'C': 7, u'N': 1}","InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",0,"[9, 10]",[4.68],CNc1ccccc1,"[0, 1]"
C02301,KEGG,{},,0,[0],[],,[0]
C02303,KEGG,{},,0,[0],[],,[0]
C02304,KEGG,"{u'e-': 58, u'H': 8, u'C': 6, u'N': 2}","InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",0,"[8, 9]",[5.35],NNc1ccccc1,"[0, 1]"
C02305,KEGG,"{u'e-': 110, u'C': 4, u'H': 8, u'O': 5, u'N': 3, u'P': 1}","InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",1,"[7, 8, 9, 10]","[11.57, 3.98, 3.2]",CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C02306,KEGG,"{u'e-': 50, u'H': 3, u'P': 1, u'O': 3, u'N': 1}","InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)",0,"[3, 4, 5]","[6.64, 3.05]",NP(=O)(O)[O-],"[-1, 0, 1]"
C02307,KEGG,{},,0,[0],[],,[0]
C02308,KEGG,{},,0,[0],[],,[0]
C02311,KEGG,"{u'e-': 26, u'H': 7, u'C': 1, u'N': 2}",InChI=1S/CH6N2/c2-1-3/h1-3H2,1,"[6, 7, 8]","[8.56, 6.13]",NC[NH3+],"[0, 1, 2]"
C02314,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1",0,"[33, 34]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C02315,KEGG,{},,0,[0],[],,[0]
C02318,KEGG,{},,0,[0],[],,[0]
C02319,KEGG,{},,0,[0],[],,[0]
C02320,KEGG,{},,0,[0],[],,[0]
C02321,KEGG,{},,0,[0],[],,[0]
C02323,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",1,"[7, 8]",[9.92],OCc1ccccc1O,"[-1, 0]"
C02324,KEGG,{},,0,[0],[],,[0]
C02325,KEGG,"{u'e-': 112, u'H': 14, u'C': 11, u'O': 4}","InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",1,"[13, 14]",[9.4],COc1cc(/C=C/CO)cc(OC)c1O,"[-1, 0]"
C02327,KEGG,{},,0,[0],[],,[0]
C02328,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1",0,"[14, 15]",[3.96],Cn1c(CC(=O)[O-])ccc1C(=O)c1ccc(C)cc1,"[-1, 0]"
C02330,KEGG,"{u'e-': 300, u'C': 15, u'H': 19, u'O': 18, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1",4,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.42, 12.77, 12.17, 7.59, 3.56, 2.91, 1.72]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])n1ccc(=O)[nH]c1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C02331,KEGG,"{u'e-': 436, u'C': 25, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.45, 5.81, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02332,KEGG,{},,0,[0],[],,[0]
C02333,KEGG,"{u'e-': 124, u'H': 10, u'C': 9, u'O': 4, u'N': 4}","InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)",3,"[7, 8, 9, 10]","[13.55, 11.57, 10.15]",CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O,"[-3, -2, -1, 0]"
C02334,KEGG,"{u'e-': 330, u'H': 41, u'C': 30, u'O': 6, u'N': 9}","InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-22(9-5-13-35-28(31)32)26(41)39-27(42)23(10-6-14-36-29(33)34)38-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23,37H,5-6,9-10,13-14,17H2,1H3,(H,38,43)(H4,31,32,35)(H4,33,34,36)(H,39,41,42)/t22-,23-/m0/s1",2,"[39, 40, 41, 42, 43, 44]","[12.25, 11.65, 6.87, 3.94, 1.85]",Cc1cc(=O)oc2c1ccc(N[C@@H](CCCNC(=[NH2+])N)C(=O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc1ccccc1)c2,"[0, 1, 2, 3, 4, 5]"
C02335,KEGG,"{u'e-': 438, u'C': 24, u'H': 38, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[9.34, 6.18, 5.63, 4.91, 3.8, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02336,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1",3,"[9, 10, 11, 12]","[13.91, 12.73, 10.28]",OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02337,KEGG,{},,0,[0],[],,[0]
C02338,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02339,KEGG,{},,0,[0],[],,[0]
C02341,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 6}","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+",0,"[3, 4, 5, 6]","[4.44, 3.79, 3.15]",[O-]C(=O)C/C(=C\C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C02342,KEGG,{},,0,[0],[],,[0]
C02343,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1",2,"[12, 13, 14]","[13.9, 9.37]",C[C@@H]([NH3+])[C@@H](O)c1ccccc1,"[-1, 0, 1]"
C02344,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3",0,[18],[],CC1(C)C2CCC(C)(C2)C1O,[0]
C02345,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1",0,[14],[],OC1C[C@H](Oc2ccccc12)c1ccccc1,[0]
C02347,KEGG,"{u'e-': 652, u'H': 72, u'C': 42, u'O': 39, u'P': 1}","InChI=1S/C42H73O39P/c43-1-8-15(48)23(56)29(62)37(71-8)77-32-21(54)12(5-47)73-39(31(32)64)78-34-26(59)18(51)11(4-46)75-41(34)80-33-25(58)17(50)10(3-45)74-40(33)68-6-13-20(53)27(60)35(79-38-30(63)24(57)16(49)9(2-44)72-38)42(76-13)81-82(66,67)69-7-14-19(52)22(55)28(61)36(65)70-14/h8-65H,1-7H2,(H,66,67)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32?,33?,34?,35?,36+,37?,38?,39?,40+,41?,42-/m1/s1",7,"[65, 66, 67, 68, 69, 70, 71, 72, 73]","[13.65, 13.21, 12.88, 12.57, 12.26, 11.88, 11.2, 1.59]",OC[C@H]1OC(OC2[C@H](O)[C@@H](CO)OC(OC3[C@@H](O)[C@H](O)[C@@H](CO)OC3OC3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@H](OP(=O)([O-])OC[C@H]4O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]4O)C(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C02348,KEGG,"{u'e-': 82, u'H': 6, u'C': 4, u'O': 3, u'N': 4}","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1",0,"[6, 7, 8, 9, 10]","[6.79, 4.75, 3.27, 1.23]",NC(=O)N[C@@H]1NC(=O)NC1=O,"[0, 1, 2, 3, 4]"
C02350,KEGG,"{u'e-': 82, u'H': 6, u'C': 4, u'O': 3, u'N': 4}","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1",0,"[6, 7, 8, 9, 10]","[6.79, 4.75, 3.27, 1.23]",NC(=O)N[C@H]1NC(=O)NC1=O,"[0, 1, 2, 3, 4]"
C02351,KEGG,"{u'e-': 56, u'H': 4, u'C': 6, u'O': 2}",InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H,0,[4],[],O=C1C=CC=CC1=O,[0]
C02352,KEGG,{},,0,[0],[],,[0]
C02353,KEGG,"{u'e-': 170, u'C': 10, u'H': 11, u'O': 6, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",0,"[11, 12, 13]","[4.99, 1.76]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)([O-])O[C@@H]34)c2ncn1,"[-1, 0, 1]"
C02354,KEGG,"{u'e-': 158, u'C': 9, u'H': 11, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1",0,"[11, 12, 13, 14]","[5.81, 2.49, 1.6]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@H]2OP(=O)([O-])O[C@@H]12,"[-1, 0, 1, 2]"
C02355,KEGG,"{u'e-': 158, u'C': 9, u'H': 10, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1",1,"[9, 10, 11]","[7.49, 1.76]",OC[C@H]1O[C@H]([C@@H]2OP(=O)([O-])O[C@H]12)n1ccc(=O)[nH]c1=O,"[-2, -1, 0]"
C02356,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",1,"[8, 9, 10]","[9.53, 2.62]",CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C02357,KEGG,"{u'e-': 80, u'H': 4, u'C': 7, u'O': 2, u'Cl': 1}","InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.07],[O-]C(=O)c1ccccc1Cl,"[-1, 0]"
C02359,KEGG,"{u'e-': 72, u'H': 4, u'C': 7, u'O': 2, u'F': 1}","InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.31],[O-]C(=O)c1ccccc1F,"[-1, 0]"
C02360,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)",0,"[8, 9, 10]","[4.3, 3.44]",OC(CCCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02362,KEGG,"{u'e-': 68, u'H': 4, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)",1,"[3, 4, 5]","[12.37, 2.83]",NC(=O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C02363,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",0,"[9, 10]",[3.84],CCOc1cccc(c1)C(=O)[O-],"[-1, 0]"
C02364,KEGG,"{u'e-': 72, u'H': 4, u'C': 7, u'O': 2, u'F': 1}","InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.76],[O-]C(=O)c1cc(F)ccc1,"[-1, 0]"
C02366,KEGG,"{u'e-': 78, u'H': 9, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)",0,"[9, 10, 11]","[4.88, 0.78]",CC1C(=O)Nc2ccccc12,"[0, 1, 2]"
C02367,KEGG,"{u'e-': 118, u'H': 21, u'C': 12, u'O': 3}","InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)",0,"[21, 22]",[4.44],CCCCCCCCCC(=O)CC(=O)[O-],"[-1, 0]"
C02370,KEGG,"{u'e-': 80, u'H': 4, u'C': 7, u'O': 2, u'Cl': 1}","InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[4.07],[O-]C(=O)c1ccc(Cl)cc1,"[-1, 0]"
C02371,KEGG,"{u'e-': 72, u'H': 4, u'C': 7, u'O': 2, u'F': 1}","InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[4.22],[O-]C(=O)c1ccc(F)cc1,"[-1, 0]"
C02372,KEGG,"{u'e-': 58, u'H': 7, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",1,"[6, 7, 8]","[10.4, 5.43]",Nc1ccc(O)cc1,"[-1, 0, 1]"
C02373,KEGG,"{u'e-': 56, u'H': 12, u'C': 6, u'O': 1}","InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3",0,[12],[],CC(C)CCC=O,[0]
C02374,KEGG,{},,0,[0],[],,[0]
C02375,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 2, u'Cl': 1}","InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",2,"[3, 4, 5]","[12.08, 8.67]",Oc1c(O)cc(Cl)cc1,"[-2, -1, 0]"
C02376,KEGG,"{u'e-': 66, u'H': 7, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",1,"[6, 7, 8]","[8.25, 1.42]",Cc1c[nH]c(=O)nc1N,"[-1, 0, 1]"
C02377,KEGG,{},,0,[0],[],,[0]
C02378,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",1,"[12, 13, 14]","[10.21, 4.73]",[NH3+]CCCCCC(=O)[O-],"[-1, 0, 1]"
C02379,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1",2,"[8, 9, 10]","[10.36, 8.51]",C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C02380,KEGG,"{u'e-': 78, u'H': 4, u'C': 5, u'S': 1, u'N': 4}","InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",2,"[2, 3, 4, 5]","[10.49, 7.39, 0.68]",S=c1[nH]cnc2c1[nH]cn2,"[-2, -1, 0, 1]"
C02381,KEGG,"{u'e-': 110, u'H': 12, u'C': 11, u'O': 4}","InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1",1,"[11, 12]",[9.56],COc1cc(O)c2C(=O)O[C@H](C)Cc2c1,"[-1, 0]"
C02385,KEGG,"{u'e-': 94, u'H': 15, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",2,"[13, 14, 15, 16]","[12.41, 9.12, 2.41]",NC(=[NH2+])NCCCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C02389,KEGG,"{u'e-': 57, u'H': 5, u'C': 6, u'O': 2}","InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H",0,[5],[],O[C]1C=CC(=O)C=C1,[0]
C02390,KEGG,"{u'e-': 48, u'H': 6, u'C': 2, u'O': 2, u'N': 2}","InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-",1,"[5, 6, 7]","[12.91, 4.17]",CN(=O)=NCO,"[-1, 0, 1]"
C02391,KEGG,{},,0,[0],[],,[0]
C02394,KEGG,"{u'e-': 72, u'H': 10, u'C': 9, u'O': 1}","InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",0,[10],[],OC/C=C/c1ccccc1,[0]
C02395,KEGG,"{u'e-': 52, u'H': 8, u'C': 6, u'O': 1}","InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2",0,[8],[],O=C1CCCC=C1,[0]
C02399,KEGG,{},,0,[0],[],,[0]
C02400,KEGG,"{u'e-': 480, u'H': 74, u'C': 44, u'O': 17, u'N': 1}","InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33?,34-,35-,36-,37-,38-,39?,40-,41+,42-,43?,44-/m1/s1",5,"[69, 70, 71, 72, 73, 74]","[13.49, 13.03, 12.6, 12.06, 7.2]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C,"[-4, -3, -2, -1, 0, 1]"
C02401,KEGG,{},,0,[0],[],,[0]
C02403,KEGG,{},,0,[0],[],,[0]
C02404,KEGG,{},,0,[0],[],,[0]
C02405,KEGG,"{u'e-': 64, u'H': 1, u'C': 1, u'O': 5, u'P': 1}","InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)",0,"[1, 2, 3]","[6.31, 1.27]",[O-]P(=O)([O-])OC=O,"[-2, -1, 0]"
C02410,KEGG,{},,0,[0],[],,[0]
C02411,KEGG,"{u'e-': 458, u'C': 26, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21?,25-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.16, 5.61, 4.94, 4.13, 3.62, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02412,KEGG,{},,0,[0],[],,[0]
C02413,KEGG,"{u'e-': 158, u'H': 24, u'C': 13, u'O': 7}","InChI=1S/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1",2,"[22, 23, 24]","[13.19, 12.2]",CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C02415,KEGG,{},,0,[0],[],,[0]
C02419,KEGG,"{u'e-': 80, u'C': 3, u'H': 9, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)",1,"[8, 9, 10]","[12.38, 1.83]",NC(=[NH2+])NCCS(=O)[O-],"[-1, 0, 1]"
C02420,KEGG,"{u'e-': 38, u'H': 7, u'C': 4, u'N': 1}","InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3",0,[7],[],CC(C)C#N,[0]
C02421,KEGG,"{u'e-': 64, u'H': 6, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",1,"[5, 6, 7]","[13.71, 3.45]",NC(=O)c1ccncc1,"[-1, 0, 1]"
C02424,KEGG,{},,0,[0],[],,[0]
C02426,KEGG,"{u'e-': 48, u'H': 6, u'C': 3, u'O': 3}","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1",1,"[5, 6]",[12.84],OC[C@H](O)C=O,"[-1, 0]"
C02427,KEGG,"{u'e-': 102, u'H': 15, u'C': 7, u'O': 3, u'N': 3}","InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1",1,"[14, 15, 16, 17]","[9.53, 2.43, 0.09]",NC(=O)NCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C02429,KEGG,{},,0,[0],[],,[0]
C02430,KEGG,{},,0,[0],[],,[0]
C02431,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1",2,"[10, 11, 12]","[12.89, 11.31]",C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C02434,KEGG,{},,0,[0],[],,[0]
C02436,KEGG,{},,0,[0],[],,[0]
C02440,KEGG,{},,0,[0],[],,[0]
C02441,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3",0,[7],[],CCN1C(=O)C=CC1=O,[0]
C02442,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",2,"[12, 13, 14]","[10.54, 9.82]",C[NH2+]CCc1ccc(O)cc1,"[-1, 0, 1]"
C02444,KEGG,{},,0,[0],[],,[0]
C02445,KEGG,"{u'e-': 86, u'H': 16, u'C': 9, u'O': 2}","InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3",1,"[15, 16]",[7.81],CCCC(=CC(=O)CCC)O,"[-1, 0]"
C02446,KEGG,{},,0,[0],[],,[0]
C02447,KEGG,{},,0,[0],[],,[0]
C02451,KEGG,"{u'e-': 444, u'C': 26, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b6-5+/t15-,19-,20-,21?,25-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.45, 5.81, 5.01, 4.26, 3.61, 3.04, 1.89, 0.82]",CC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02452,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1",0,[16],[],CC(=C)[C@H]1CCC(=CC1)CO,[0]
C02453,KEGG,"{u'e-': 140, u'H': 24, u'C': 18, u'O': 1}","InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3",1,"[23, 24]",[10.33],CC12CCCC1C1CCc3c(ccc(O)c3)C1CC2,"[-1, 0]"
C02454,KEGG,"{u'e-': 58, u'H': 8, u'C': 6, u'N': 2}","InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",0,"[8, 9, 10]","[5.48, 2.73]",Nc1cc(N)ccc1,"[0, 1, 2]"
C02455,KEGG,"{u'e-': 66, u'H': 12, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",1,"[11, 12]",[9.73],CC([NH3+])c1ccccc1,"[0, 1]"
C02456,KEGG,{},,0,[0],[],,[0]
C02457,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'O': 2}","InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",0,[8],[],OCCCO,[0]
C02461,KEGG,{},,0,[0],[],,[0]
C02462,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1",0,[18],[],CC(C)[C@@]12C[C@@H]1[C@](C)(O)CC2,[0]
C02463,KEGG,"{u'e-': 456, u'H': 40, u'C': 42, u'O': 16, u'N': 4}","InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[5.12, 4.75, 4.49, 4.27, 4.06, 3.84, 3.59, 3.21]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=NC1=CC1=NC(=Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc4c(CCC(=O)[O-])c(CC(=O)[O-])c(C2)[nH]4)[nH]3)[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C02465,KEGG,"{u'e-': 300, u'C': 15, u'I': 3, u'H': 12, u'O': 4, u'N': 1}","InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1",2,"[10, 11, 12, 13]","[9.48, 8.49, 0.3]",[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C02466,KEGG,"{u'e-': 120, u'P': 3, u'O': 9}","InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)",0,"[0, 1, 2, 3]","[2.24, 1.3, 0.4]",[O-]P1(=O)OP(=O)([O-])OP(=O)([O-])O1,"[-3, -2, -1, 0]"
C02467,KEGG,"{u'e-': 294, u'C': 15, u'H': 24, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1",5,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.91, 13.03, 12.4, 8.71, 7.56, 3.17, 1.72]",[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C02469,KEGG,"{u'e-': 434, u'H': 30, u'C': 40, u'O': 16, u'N': 4}","InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",0,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[5.01, 4.64, 4.38, 4.16, 3.96, 3.74, 3.48, 3.11]",[O-]C(=O)CCc1c(CC(=O)[O-])c2=CC3=NC(=CC4=NC(=Cc5c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]5)C=c1[nH]2)C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CCC(=O)[O-])CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C02470,KEGG,"{u'e-': 106, u'H': 6, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)",2,"[4, 5, 6, 7, 8]","[11.29, 9.1, 5.3, 1.12]",Oc1cc(nc2c(O)cccc12)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C02471,KEGG,"{u'e-': 161, u'C': 10, u'H': 14, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C10H16N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,11,20H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",1,"[13, 14, 15, 16, 17, 18, 19]","[10.09, 5.66, 4.35, 3.74, 3.13, 1.47]",[NH][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C02472,KEGG,{},,0,[0],[],,[0]
C02473,KEGG,{},,0,[0],[],,[0]
C02474,KEGG,{},,0,[0],[],,[0]
C02475,KEGG,{},,0,[0],[],,[0]
C02476,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02477,KEGG,"{u'e-': 240, u'H': 50, u'C': 29, u'O': 2}","InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",1,"[49, 50]",[10.8],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(O)c2C,"[-1, 0]"
C02478,KEGG,{},,0,[0],[],,[0]
C02479,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02480,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-",0,"[4, 5, 6]","[4.65, 3.87]",[O-]C(=O)/C=C\C=C/C(=O)[O-],"[-2, -1, 0]"
C02483,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",1,"[47, 48]",[10.47],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1,"[-1, 0]"
C02484,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1",0,[18],[],C[C@@H]1CCC(=C(C)C)[C@@H](O)C1,[0]
C02485,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1",0,[14],[],CC(=C)[C@H]1CCC(=CC1=O)C,[0]
C02486,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",1,"[12, 13, 14]","[10.6, 4.39]",CC(C)[C@H]([NH3+])CC(=O)[O-],"[-1, 0, 1]"
C02487,KEGG,"{u'e-': 162, u'H': 22, u'C': 13, u'O': 5, u'N': 3}","InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1",0,"[22, 23, 24, 25, 26, 27, 28]","[6.68, 6.01, 4.72, 4.14, 3.46, 2.27]",C[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5]"
C02488,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1",1,"[7, 8, 9, 10]","[13.92, 5.45, 3.5]",CC[C@@](O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C02489,KEGG,{},,0,[0],[],,[0]
C02490,KEGG,{},,0,[0],[],,[0]
C02492,KEGG,{},,0,[0],[],,[0]
C02493,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.84, 13.31, 12.87, 12.42, 11.96, 11.22]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02494,KEGG,"{u'e-': 148, u'H': 15, u'C': 11, u'O': 4, u'N': 5}","InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1",2,"[13, 14, 15, 16, 17]","[13.89, 12.45, 3.84, 1.66]",Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N,"[-2, -1, 0, 1, 2]"
C02495,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H",2,"[7, 8, 9, 10]","[9.93, 8.53, 6.47]",Oc1cc(O)c(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-3, -2, -1, 0]"
C02496,KEGG,"{u'e-': 94, u'H': 3, u'C': 6, u'O': 5, u'N': 2}","InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",0,"[3, 4]",[4.04],[O-]c1c(cc(cc1)N(=O)=O)N(=O)=O,"[-1, 0]"
C02497,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2",1,"[5, 6]",[13.94],OCC#CCO,"[-1, 0]"
C02498,KEGG,"{u'e-': 74, u'H': 18, u'C': 8, u'O': 1}","InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",0,[18],[],CCCCC(CC)CO,[0]
C02499,KEGG,"{u'e-': 90, u'H': 10, u'C': 12, u'O': 1}","InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",1,"[9, 10]",[9.69],Oc1ccccc1c1ccccc1,"[-1, 0]"
C02501,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 5}","InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+",1,"[3, 4, 5, 6]","[11.75, 4.23, 3.26]",[O-]C(=O)CC=CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C02502,KEGG,"{u'e-': 50, u'H': 5, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",1,"[4, 5, 6]","[11.7, 2.43]",O=c1[nH]cccc1,"[-1, 0, 1]"
C02504,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1",1,"[9, 10, 11, 12]","[13.73, 5.57, 3.63]",CC(C)[C@@](O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C02505,KEGG,"{u'e-': 72, u'H': 9, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)",1,"[8, 9]",[13.4],NC(=O)Cc1ccccc1,"[-1, 0]"
C02506,KEGG,{},,0,[0],[],,[0]
C02507,KEGG,"{u'e-': 170, u'C': 10, u'H': 11, u'O': 6, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O6P/c11-10-13-8-7(9(16)14-10)12-3-15(8)6-1-4-5(20-6)2-19-22(17,18)21-4/h3-6H,1-2H2,(H,17,18)(H3,11,13,14,16)/t4-,5+,6+/m0/s1",0,"[11, 12, 13, 14, 15]","[6.12, 4.95, 1.87, 0.21]",Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)([O-])OC[C@H]3O2)c(=O)[nH]1,"[-1, 0, 1, 2, 3]"
C02508,KEGG,{},,0,[0],[],,[0]
C02509,KEGG,"{u'e-': 266, u'C': 13, u'H': 16, u'O': 13, u'N': 5, u'P': 2}","InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1",2,"[14, 15, 16, 17, 18, 19, 20]","[13.56, 12.55, 5.01, 3.72, 3.04, 1.84]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(O)C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C02512,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1",1,"[5, 6, 7]","[7.23, 0.23]",[NH3+][C@@H](CC#N)C(=O)[O-],"[-1, 0, 1]"
C02513,KEGG,"{u'e-': 252, u'H': 42, u'C': 27, u'O': 6}","InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17?,19-,20?,23-,25+,26+,27+/m0/s1",2,"[40, 41, 42]","[13.89, 13.23]",C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,"[-2, -1, 0]"
C02514,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+",1,"[3, 4, 5, 6]","[9.45, 3.31, 2.5]",[O-]C(=O)C=CC(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C02515,KEGG,"{u'e-': 148, u'C': 9, u'I': 1, u'H': 10, u'O': 3, u'N': 1}","InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",2,"[8, 9, 10, 11]","[9.5, 8.34, 0.99]",[NH3+][C@@H](Cc1cc(I)c(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C02517,KEGG,"{u'e-': 132, u'H': 15, u'C': 12, u'O': 4, u'N': 2}","InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1",0,[15],[],CN1C(=O)[N+](=O)C(=O)C(C)(C2=CCCCC2)C1=O,[1]
C02518,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",1,"[5, 6, 7, 8]","[13.22, 3.68, 2.19]",Nc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C02519,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",0,"[7, 8]",[4.37],COc1ccc(cc1)C(=O)[O-],"[-1, 0]"
C02520,KEGG,{},,0,[0],[],,[0]
C02521,KEGG,{},,0,[0],[],,[0]
C02522,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02525,KEGG,{},,0,[0],[],,[0]
C02526,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H",2,"[8, 9, 10]","[12.55, 9.15]",Oc1cccc(c1O)c1ccccc1,"[-2, -1, 0]"
C02527,KEGG,"{u'e-': 88, u'H': 7, u'C': 4, u'O': 5, u'P': 1}","InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)",0,"[7, 8, 9]","[6.27, 1.23]",CCCC(=O)OP(=O)([O-])[O-],"[-2, -1, 0]"
C02528,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C02530,KEGG,{},,0,[0],[],,[0]
C02532,KEGG,"{u'e-': 96, u'C': 3, u'H': 6, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",1,"[5, 6, 7, 8, 9]","[9.39, 6.5, 2.07, 1.2]",[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C02533,KEGG,"{u'e-': 120, u'H': 18, u'C': 13, u'O': 3}","InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1",1,"[17, 18]",[13.37],CC(=O)C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C02534,KEGG,{},,0,[0],[],,[0]
C02535,KEGG,"{u'e-': 52, u'H': 6, u'C': 2, u'Se': 1}",InChI=1S/C2H6Se/c1-3-2/h1-2H3,0,[6],[],C[Se]C,[0]
C02536,KEGG,"{u'e-': 336, u'H': 74, u'C': 41, u'O': 2}","InChI=1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31-",0,[74],[],CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,[0]
C02537,KEGG,"{u'e-': 148, u'H': 24, u'C': 18, u'O': 2}","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",1,"[23, 24]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@H]2O,"[-1, 0]"
C02538,KEGG,"{u'e-': 186, u'H': 21, u'C': 18, u'S': 1, u'O': 5}","InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1",0,[21],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OS(=O)(=O)[O-])c4)[C@@H]1CCC2=O,[-1]
C02539,KEGG,"{u'e-': 128, u'H': 13, u'C': 15, u'O': 3}","InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2",0,"[13, 14]",[3.96],CC(C(=O)[O-])c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C02543,KEGG,"{u'e-': 88, u'H': 5, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)",1,"[4, 5]",[13.76],OCC(=O)COS(=O)(=O)[O-],"[-2, -1]"
C02545,KEGG,{},,0,[0],[],,[0]
C02546,KEGG,{},,0,[0],[],,[0]
C02548,KEGG,"{u'e-': 86, u'H': 13, u'C': 10, u'N': 2}","InChI=1S/C10H12N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6,11H2",1,"[12, 13]",[9.88],[NH3+]CCc1cc2ccccc2[nH]1,"[0, 1]"
C02549,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3",4,"[18, 19, 20, 21, 22]","[10.65, 9.85, 9.06, 8.11]",CC(C)(O)CCc1c2OCC(C(=O)c2c(O)cc1O)c1c(O)cc(O)cc1,"[-4, -3, -2, -1, 0]"
C02553,KEGG,{},,0,[0],[],,[0]
C02554,KEGG,{},,0,[0],[],,[0]
C02555,KEGG,"{u'e-': 254, u'C': 26, u'H': 20, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)",1,"[19, 20, 21]","[9.5, 2.19]",Oc1ccc(cc1)c1cn2c(OS(=O)(=O)[O-])c(Cc3ccccc3)nc2c(Cc2ccccc2)n1,"[-2, -1, 0]"
C02557,KEGG,"{u'e-': 452, u'C': 25, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18?,22-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.92, 4.06, 3.57, 3.04, 1.89, 0.82]",CC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02560,KEGG,"{u'e-': 58, u'H': 6, u'C': 5, u'O': 1, u'N': 2}","InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3",0,"[6, 7]",[2.87],CC(=O)n1ccnc1,"[0, 1]"
C02562,KEGG,{},,0,[0],[],,[0]
C02564,KEGG,"{u'e-': 132, u'H': 12, u'C': 12, u'O': 5, u'N': 1}","InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+",1,"[11, 12, 13, 14, 15]","[9.98, 5.8, 3.39, 1.74]",COc1c(O)ccc(C=CC(=O)NCC(=O)[O-])c1,"[-2, -1, 0, 1, 2]"
C02565,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",0,"[6, 7]",[6.09],CN1CC(=O)NC1=O,"[0, 1]"
C02567,KEGG,"{u'e-': 136, u'H': 31, u'C': 12, u'O': 1, u'N': 4}","InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)",3,"[28, 29, 30, 31, 32, 33]","[11.03, 10.41, 8.45, 6.96, 4.97]",CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+],"[0, 1, 2, 3, 4, 5]"
C02569,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-",1,"[17, 18, 19, 20]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)C,"[-3, -2, -1, 0]"
C02571,KEGG,"{u'e-': 110, u'H': 17, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1",0,"[17, 18]",[4.09],CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C02572,KEGG,"{u'e-': 194, u'H': 19, u'C': 17, u'O': 9}","InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1",3,"[16, 17, 18, 19, 20]","[13.82, 13.04, 9.87, 3.33]",COc1c(O)ccc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(=O)[O-])c1,"[-4, -3, -2, -1, 0]"
C02574,KEGG,"{u'e-': 404, u'C': 25, u'H': 45, u'O': 13, u'N': 13, u'P': 1}","InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1",2,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[10.29, 7.38, 6.33, 3.98, 3.48, 3.04, 2.54, 1.23]",[NH3+]CCC[C@H]([NH3+])CC(=O)N[C@H]1C[NH+]=C([O-])[C@@H](NC(=O)C(=CNC(=[NH2+])[O-])NC(=O)[C@H](CO)[NH+]=C([O-])[C@H](COP(=O)([O-])[O-])NC1=O)[C@H]1C[C@H](O)NC(=[NH2+])N1,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C02575,KEGG,"{u'e-': 130, u'C': 6, u'O': 1, u'Cl': 5}",InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,0,"[0, 1]",[4.98],[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C02576,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3",0,[14],[],CC(=C)C1CCC(=CC1)C=O,[0]
C02577,KEGG,"{u'e-': 470, u'C': 29, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24?,28-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.08, 5.48, 4.87, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02578,KEGG,"{u'e-': 136, u'H': 16, u'C': 12, u'O': 6}","InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1",2,"[14, 15, 16]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C02579,KEGG,{},,0,[0],[],,[0]
C02581,KEGG,"{u'e-': 102, u'H': 19, u'C': 8, u'O': 1, u'N': 4}","InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)",1,"[18, 19, 20, 21]","[12.26, 6.94, 4.86]",CCC(=O)NCCCCNC(=[NH2+])N,"[0, 1, 2, 3]"
C02582,KEGG,{},,0,[0],[],,[0]
C02583,KEGG,{},,0,[0],[],,[0]
C02587,KEGG,"{u'e-': 116, u'H': 11, u'C': 9, u'O': 2, u'N': 5}","InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)",0,"[11, 12]",[1.14],CC(=O)C1=Nc2c([nH]c(N)nc2=O)NCC1,"[0, 1]"
C02588,KEGG,"{u'e-': 292, u'H': 60, u'C': 36, u'O': 2}","InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+",0,[60],[],CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C02589,KEGG,{},,0,[0],[],,[0]
C02590,KEGG,"{u'e-': 180, u'H': 23, u'C': 18, u'S': 1, u'O': 4}","InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)",0,[23],[],CC12CCCC1C1CCc3c(ccc(OS(=O)(=O)[O-])c3)C1CC2,[-1]
C02591,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.56, 13.06, 12.4, 11.84, 6.25, 1.22]",OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02592,KEGG,"{u'e-': 264, u'C': 26, u'H': 44, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1",0,"[44, 45, 46]","[6.23, 4.17]",C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1]"
C02593,KEGG,"{u'e-': 518, u'C': 35, u'H': 58, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1",0,"[58, 59, 60, 61, 62, 63, 64, 65, 66]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02595,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'S': 1, u'O': 2}","InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)",0,"[5, 6]",[4.55],[O-]C(=O)Cc1cccs1,"[-1, 0]"
C02596,KEGG,"{u'e-': 70, u'H': 9, u'C': 9, u'N': 1}","InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3",0,[9],[],Cc1ccccc1CC#N,[0]
C02601,KEGG,{},,0,[0],[],,[0]
C02603,KEGG,{},,0,[0],[],,[0]
C02604,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02605,KEGG,{},,0,[0],[],,[0]
C02607,KEGG,{},,0,[0],[],,[0]
C02611,KEGG,"{u'e-': 504, u'C': 33, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28?,32-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC=Cc1cc2c(OCO2)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02612,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1",0,"[6, 7, 8]","[5.3, 3.35]",C[C@@](O)(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02614,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1",0,"[6, 7, 8]","[5.3, 3.35]",C[C@](O)(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02615,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1",1,"[6, 7]",[11.8],O[C@H](C#N)c1ccccc1,"[-1, 0]"
C02616,KEGG,{},,0,[0],[],,[0]
C02617,KEGG,"{u'e-': 82, u'H': 6, u'C': 10, u'O': 2}",InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,1,"[5, 6]",[12.37],O=C1C=CC(=O)c2ccccc12,"[-1, 0]"
C02621,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10?,11?,12-,13+,14-/m0/s1",1,"[24, 25]",[9.23],O[C@H]1CC[NH+]2CC3CC(CN4[C@@H]3CCCC4=O)[C@@H]2C1,"[0, 1]"
C02623,KEGG,{},,0,[0],[],,[0]
C02625,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",1,"[3, 4]",[7.44],Oc1c(Cl)cc(Cl)cc1,"[-1, 0]"
C02627,KEGG,"{u'e-': 88, u'H': 16, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-",3,"[13, 14, 15, 16]","[12.89, 9.45, 7.7]",[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O,"[-1, 0, 1, 2]"
C02628,KEGG,"{u'e-': 132, u'H': 20, u'C': 8, u'O': 3, u'N': 6}","InChI=1S/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-",3,"[17, 18, 19, 20]","[13.09, 12.35, 11.8]",NC(=[NH2+])N[C@@H]1C[C@H](NC(=[NH2+])N)[C@@H](O)[C@H](O)[C@H]1O,"[-1, 0, 1, 2]"
C02630,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)",0,"[6, 7, 8]","[4.16, 3.28]",OC(CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02631,KEGG,"{u'e-': 84, u'H': 8, u'C': 7, u'O': 4}","InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3+",0,"[8, 9, 10]","[4.83, 4.02]",CC(C)/C(=C\C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C02632,KEGG,"{u'e-': 48, u'H': 7, u'C': 4, u'O': 2}","InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",0,"[7, 8]",[4.87],CC(C)C(=O)[O-],"[-1, 0]"
C02633,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22?,24+,25+,26?,27+/m0/s1",2,"[42, 43, 44]","[13.74, 13.26]",CC(C)(O)CCC(O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,"[-2, -1, 0]"
C02634,KEGG,"{u'e-': 64, u'C': 3, u'Cl': 1, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1",1,"[5, 6, 7]","[8.52, 1.7]",[NH3+][C@H](CCl)C(=O)[O-],"[-1, 0, 1]"
C02635,KEGG,"{u'e-': 64, u'C': 3, u'Cl': 1, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1",1,"[5, 6, 7]","[8.52, 1.7]",[NH3+][C@@H](CCl)C(=O)[O-],"[-1, 0, 1]"
C02636,KEGG,"{u'e-': 86, u'H': 13, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1",1,"[12, 13, 14]","[13.18, 3.94]",C[N+](C)(C)CC(=O)CC(=O)[O-],"[-1, 0, 1]"
C02637,KEGG,"{u'e-': 90, u'H': 7, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1",1,"[6, 7, 8]","[12.42, 3.21]",O[C@H]1C(=O)CC(CC1=O)C(=O)[O-],"[-2, -1, 0]"
C02638,KEGG,"{u'e-': 56, u'C': 3, u'F': 1, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1",1,"[5, 6, 7]","[8.28, 1.95]",[NH3+][C@H](CF)C(=O)[O-],"[-1, 0, 1]"
C02639,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)",1,"[7, 8]",[10.48],COc1ccccc(O)c1=O,"[-1, 0]"
C02640,KEGG,"{u'e-': 50, u'H': 14, u'C': 5, u'N': 1}","InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",1,"[13, 14]",[10.2],CC(C)CC[NH3+],"[0, 1]"
C02642,KEGG,"{u'e-': 70, u'H': 7, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",0,"[7, 8]",[4.33],NC(=O)NCCC(=O)[O-],"[-1, 0]"
C02645,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1",0,"[29, 30]",[4.49],CCCCC/C=C\C/C=C\C=C\C=C\C[C@H]1O[C@@H]1CCC(=O)[O-],"[-1, 0]"
C02646,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",1,"[9, 10]",[9.51],OC/C=C/c1ccc(O)cc1,"[-1, 0]"
C02647,KEGG,"{u'e-': 70, u'H': 12, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)",1,"[11, 12]",[12.58],NC(=[NH2+])NCCCC=O,"[0, 1]"
C02648,KEGG,"{u'e-': 44, u'H': 4, u'C': 4, u'O': 2}","InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2",1,"[3, 4]",[13.82],OCC#CC=O,"[-1, 0]"
C02652,KEGG,"{u'e-': 90, u'H': 7, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)/t4-,6-/m1/s1",2,"[5, 6, 7, 8]","[13.5, 12.2, 3.92]",O[C@@H]1C=C(CC(=O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C02654,KEGG,{},,0,[0],[],,[0]
C02655,KEGG,"{u'e-': 118, u'H': 14, u'C': 8, u'O': 7}","InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1",3,"[11, 12, 13, 14]","[13.61, 12.69, 11.3]",CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02656,KEGG,"{u'e-': 86, u'H': 10, u'C': 7, u'O': 4}","InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",0,"[10, 11, 12]","[4.81, 4.05]",[O-]C(=O)CCCCCC(=O)[O-],"[-2, -1, 0]"
C02657,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",1,"[6, 7, 8]","[13.39, 2.68]",Cc1c(C(=O)[O-])c(O)ccc1,"[-2, -1, 0]"
C02658,KEGG,{},,0,[0],[],,[0]
C02659,KEGG,"{u'e-': 46, u'H': 7, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3",1,"[6, 7]",[12.76],CC(C)(O)C#N,"[-1, 0]"
C02660,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'S': 1, u'N': 1}","InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2",0,[7],[],N#CSCc1ccccc1,[0]
C02661,KEGG,"{u'e-': 60, u'H': 2, u'C': 1, u'Br': 1, u'Cl': 1}",InChI=1S/CH2BrCl/c2-1-3/h1H2,0,[2],[],ClCBr,[0]
C02666,KEGG,"{u'e-': 94, u'H': 10, u'C': 10, u'O': 3}","InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",1,"[9, 10]",[9.52],COc1c(O)ccc(C=CC=O)c1,"[-1, 0]"
C02669,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1",2,"[8, 9, 10]","[13.05, 11.62]",OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C02670,KEGG,"{u'e-': 92, u'H': 8, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",3,"[5, 6, 7, 8]","[13.82, 12.51, 11.57]",O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02671,KEGG,{},,0,[0],[],,[0]
C02672,KEGG,{},,0,[0],[],,[0]
C02673,KEGG,"{u'e-': 214, u'H': 31, u'C': 23, u'O': 4, u'N': 2}","InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1",2,"[29, 30, 31]","[11.76, 8.82]",CC[C@@]12C[C@@](O)([C@@H]3N(C)c4c(ccc(OC)c4)[C@]43CC[NH+](CC=C1)[C@@H]24)C(=O)OC,"[-1, 0, 1]"
C02674,KEGG,"{u'e-': 70, u'H': 8, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1",1,"[7, 8]",[13.76],OC[C@H]1OC(=O)C[C@@H]1O,"[-1, 0]"
C02675,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3",2,"[12, 13, 14]","[9.49, 7.85]",COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O,"[-2, -1, 0]"
C02677,KEGG,"{u'e-': 70, u'H': 6, u'C': 2, u'Te': 1}",InChI=1S/C2H6Te/c1-3-2/h1-2H3,0,[6],[],C[Te]C,[0]
C02678,KEGG,"{u'e-': 126, u'H': 20, u'C': 12, u'O': 4}","InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)",0,"[20, 21, 22]","[5.25, 4.65]",[O-]C(=O)CCCCCCCCCCC(=O)[O-],"[-2, -1, 0]"
C02679,KEGG,"{u'e-': 112, u'H': 23, u'C': 12, u'O': 2}","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",0,"[23, 24]",[4.95],CCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C02681,KEGG,"{u'e-': 388, u'H': 74, u'C': 43, u'O': 7}","InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35?,37-,38+,41+,42+,43+/m0/s1",1,"[73, 74]",[13.6],CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)[C@H](CC[C@@]34O)[C@H](C)C(O)CCC(C)(C)O)[C@@]2(C)C[C@@H]1O,"[-1, 0]"
C02682,KEGG,{},,0,[0],[],,[0]
C02683,KEGG,{},,0,[0],[],,[0]
C02684,KEGG,{},,0,[0],[],,[0]
C02685,KEGG,{},,0,[0],[],,[0]
C02686,KEGG,{},,0,[0],[],,[0]
C02687,KEGG,{},,0,[0],[],,[0]
C02688,KEGG,{},,0,[0],[],,[0]
C02691,KEGG,"{u'e-': 106, u'H': 13, u'C': 11, u'N': 4}","InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1",1,"[12, 13, 14, 15]","[11.59, 6.24, 2.9]",Cc1ncc(C[n+]2ccccc2)c(N)n1,"[0, 1, 2, 3]"
C02692,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3?,4?,5?/m1/s1",2,"[8, 9, 10]","[13.05, 11.62]",OC[C@H]1OC(=O)C(O)C(O)C1O,"[-2, -1, 0]"
C02693,KEGG,"{u'e-': 92, u'H': 10, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)",1,"[9, 10]",[13.4],NC(=O)Cc1c[nH]c2ccccc12,"[-1, 0]"
C02695,KEGG,{},,0,[0],[],,[0]
C02699,KEGG,{},,0,[0],[],,[0]
C02700,KEGG,"{u'e-': 124, u'H': 12, u'C': 11, u'O': 4, u'N': 2}","InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1",1,"[11, 12, 13, 14]","[8.96, 3.78, 1.53]",[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-],"[-1, 0, 1, 2]"
C02702,KEGG,{},,0,[0],[],,[0]
C02703,KEGG,"{u'e-': 96, u'C': 3, u'H': 6, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",1,"[5, 6, 7]","[8.59, 1.09]",[NH3+][C@@H](COS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C02704,KEGG,"{u'e-': 58, u'H': 3, u'C': 1, u'S': 1, u'O': 4}","InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)",0,[3],[],COS(=O)(=O)[O-],[-1]
C02705,KEGG,{},,0,[0],[],,[0]
C02706,KEGG,{},,0,[0],[],,[0]
C02707,KEGG,{},,0,[0],[],,[0]
C02709,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c1-7(10)11-9-8-5-3-2-4-6-8/h2-6,9H,1H3",1,"[8, 9, 10]","[12.69, 3.99]",CC(=O)ONc1ccccc1,"[-1, 0, 1]"
C02710,KEGG,"{u'e-': 94, u'H': 14, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1",0,"[14, 15, 16, 17]","[6.35, 4.24, 1.7]",CC(C)C[C@H](NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2]"
C02711,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)NC1C(O)OC(CO)C(O)C1O,"[-2, -1, 0, 1, 2]"
C02712,KEGG,"{u'e-': 102, u'C': 7, u'H': 12, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",0,"[12, 13, 14, 15]","[6.2, 4.06, 1.52]",CSCC[C@H](NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2]"
C02713,KEGG,"{u'e-': 156, u'H': 18, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11?/m1/s1",2,"[16, 17, 18, 19, 20, 21]","[13.12, 11.72, 5.74, 3.55, 1.39]",CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C02714,KEGG,"{u'e-': 72, u'H': 15, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",2,"[13, 14, 15, 16]","[10.21, 7.23, 5.3]",CC(=O)NCCCC[NH3+],"[-1, 0, 1, 2]"
C02715,KEGG,{},,0,[0],[],,[0]
C02716,KEGG,{},,0,[0],[],,[0]
C02717,KEGG,"{u'e-': 166, u'H': 19, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+",2,"[17, 18, 19, 20, 21]","[10.11, 9.38, 6.38, 4.41]",COc1c(O)ccc(C=CC(=O)NCCc2ccc(O)cc2)c1,"[-2, -1, 0, 1, 2]"
C02718,KEGG,"{u'e-': 54, u'H': 6, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",1,"[5, 6, 7]","[11.2, 2.77]",NC=[NH+]CC(=O)[O-],"[-1, 0, 1]"
C02720,KEGG,"{u'e-': 58, u'H': 7, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",0,"[7, 8]",[5.22],ONc1ccccc1,"[0, 1]"
C02721,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",1,"[8, 9, 10]","[10.43, 2.16]",C[NH2+][C@@H](C)C(=O)[O-],"[-1, 0, 1]"
C02722,KEGG,"{u'e-': 72, u'H': 15, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)",1,"[14, 15, 16]","[7.6, 5.34]",CCCCCC(=O)NC,"[-1, 0, 1]"
C02723,KEGG,"{u'e-': 58, u'H': 16, u'C': 5, u'N': 2}","InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3",2,"[14, 15, 16]","[10.71, 10.03]",C[NH2+]CCCC[NH3+],"[0, 1, 2]"
C02724,KEGG,"{u'e-': 50, u'H': 8, u'C': 6, u'N': 1}","InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1",0,[8],[],C[n+]1ccccc1,[1]
C02725,KEGG,"{u'e-': 352, u'H': 53, u'C': 25, u'O': 14, u'N': 6}","InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/t7?,8?,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19-,20?,21-,22-,23?,24-,25+/m1/s1",6,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[12.36, 9.87, 9.12, 8.67, 8.22, 7.74, 5.68, 3.0]",CC(=O)NC1CC([NH3+])C(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3OC(C[NH3+])C(O)C(O)C3[NH3+])[C@H]2O)C1OC1OC(C[NH3+])C(O)C(O)C1[NH3+],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C02726,KEGG,"{u'e-': 112, u'C': 5, u'H': 15, u'O': 3, u'N': 4, u'P': 1}","InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)",1,"[14, 15, 16, 17]","[12.23, 6.53, 2.92]",NC(=[NH2+])NCCCCNP(=O)(O)[O-],"[-1, 0, 1, 2]"
C02727,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 3, u'N': 2}","InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",1,"[15, 16, 17, 18, 19]","[9.53, 6.83, 4.81, 2.25]",CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C02728,KEGG,"{u'e-': 88, u'H': 17, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1",2,"[15, 16, 17, 18]","[10.58, 9.49, 2.8]",C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C02729,KEGG,{},,0,[0],[],,[0]
C02730,KEGG,"{u'e-': 116, u'H': 8, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)",0,"[8, 9, 10]","[4.6, 3.42]",[O-]C(=O)CCC(=O)c1ccccc1C(=O)[O-],"[-2, -1, 0]"
C02732,KEGG,{},,0,[0],[],,[0]
C02733,KEGG,{},,0,[0],[],,[0]
C02734,KEGG,"{u'e-': 90, u'H': 5, u'C': 6, u'O': 4, u'P': 1}","InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",0,"[5, 6, 7]","[6.75, 1.79]",[O-]P(=O)([O-])Oc1ccccc1,"[-2, -1, 0]"
C02735,KEGG,"{u'e-': 74, u'H': 12, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",1,"[11, 12]",[9.13],[NH3+]CC(O)c1ccccc1,"[0, 1]"
C02736,KEGG,{},,0,[0],[],,[0]
C02737,KEGG,{},,0,[0],[],,[0]
C02739,KEGG,"{u'e-': 370, u'C': 15, u'H': 20, u'O': 20, u'N': 5, u'P': 4}","InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[12.6, 7.45, 6.22, 3.31, 2.58, 1.71, 1.2, 0.66]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1ncn([C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)c2=N,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C02740,KEGG,"{u'e-': 144, u'C': 11, u'H': 7, u'O': 3, u'N': 2, u'S': 2}","InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1",1,"[6, 7, 8, 9]","[9.22, 3.58, 1.14]",Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C(=O)[O-],"[-2, -1, 0, 1]"
C02741,KEGG,"{u'e-': 290, u'C': 15, u'H': 19, u'O': 14, u'N': 5, u'P': 2}","InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",2,"[17, 18, 19, 20, 21, 22, 23, 24]","[12.9, 12.28, 6.55, 5.95, 1.83, 1.31, 0.81]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1ncn([C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)c2=N,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C02743,KEGG,{},,0,[0],[],,[0]
C02744,KEGG,"{u'e-': 294, u'C': 24, u'H': 47, u'O': 10, u'N': 1, u'S': 1}","InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1",3,"[44, 45, 46, 47]","[13.17, 12.21, 9.12]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02745,KEGG,{},,0,[0],[],,[0]
C02747,KEGG,"{u'e-': 182, u'H': 17, u'C': 18, u'O': 7}","InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,10-11,21-23H,1-4H3/t10?,11-,18?/m1/s1",3,"[14, 15, 16, 17, 18]","[11.44, 10.11, 8.04, 6.6]",CC(=O)c1c2OC3CC(=C(C(=O)C)C(=O)C3(C)c2c(O)c(C)c1O)[O-],"[-4, -3, -2, -1, 0]"
C02749,KEGG,{},,0,[0],[],,[0]
C02750,KEGG,"{u'e-': 170, u'H': 12, u'C': 14, u'O': 9}","InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+",1,"[11, 12, 13, 14]","[9.29, 4.24, 2.02]",COc1cc(C=CC(=O)OC(C(=O)[O-])C(=O)[O-])cc(OC)c1O,"[-3, -2, -1, 0]"
C02752,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3",1,"[5, 6]",[7.67],Cc1cc(O)cc(=O)o1,"[-1, 0]"
C02753,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1",2,"[6, 7, 8]","[13.66, 11.63]",OC[C@H]1OC(=O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C02755,KEGG,"{u'e-': 284, u'C': 18, u'H': 27, u'O': 10, u'N': 5, u'S': 2}","InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1",1,"[26, 27, 28, 29, 30, 31, 32, 33, 34]","[9.54, 6.0, 5.34, 4.48, 3.99, 3.49, 2.96, 1.84]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C02756,KEGG,{},,0,[0],[],,[0]
C02757,KEGG,{},,0,[0],[],,[0]
C02758,KEGG,{},,0,[0],[],,[0]
C02759,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m0/s1",0,[16],[],CC12OC1C[C@@H]1C[C@H]2C1(C)C,[0]
C02761,KEGG,{},,0,[0],[],,[0]
C02762,KEGG,{},,0,[0],[],,[0]
C02763,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-",1,"[6, 7, 8]","[11.75, 3.59]",[O-]C(=O)C(=O)Cc1ccccc1,"[-2, -1, 0]"
C02764,KEGG,{},,0,[0],[],,[0]
C02765,KEGG,"{u'e-': 90, u'H': 16, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1",2,"[14, 15, 16]","[13.89, 9.52]",C[NH2+][C@@H](C)[C@@H](O)c1ccccc1,"[-1, 0, 1]"
C02766,KEGG,"{u'e-': 70, u'H': 5, u'C': 3, u'O': 4, u'N': 2}","InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)",1,"[4, 5, 6, 7, 8]","[13.01, 6.15, 4.56, 1.78]",NC(=O)NC(O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C02768,KEGG,"{u'e-': 170, u'H': 13, u'C': 6, u'O': 11, u'P': 2}","InChI=1S/C6H16O11P2/c7-1-5(8)2-16-19(13,14)17-4-6(9)3-15-18(10,11)12/h5-9H,1-4H2,(H,13,14)(H2,10,11,12)",2,"[11, 12, 13, 14, 15, 16]","[13.97, 13.37, 6.53, 2.04, 1.35]",OCC(O)COP(=O)([O-])OCC(O)COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C02771,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1",0,[20],[],C[C@H]1[C@@H]2CC[C@@]3(C)CCC(=O)C(=C3[C@H]2OC1=O)C,[0]
C02773,KEGG,{},,0,[0],[],,[0]
C02774,KEGG,"{u'e-': 104, u'H': 19, u'C': 10, u'O': 3}","InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)",0,"[19, 20]",[4.95],OCCCCCCCCCC(=O)[O-],"[-1, 0]"
C02775,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H",1,"[6, 7]",[9.17],Oc1c(O)c2ccccc2[nH]1,"[-1, 0]"
C02777,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)",0,[6],[],O=C1CNC(=O)CN1,[0]
C02778,KEGG,"{u'e-': 118, u'H': 13, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",0,"[13, 14, 15]","[6.05, 1.14]",CC(=O)Nc1cc2c(cc1)c1ccccc1C2,"[0, 1, 2]"
C02779,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1",3,"[7, 8, 9, 10]","[13.9, 11.28, 8.98]",OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C02780,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1",2,"[5, 6, 7, 8]","[13.18, 10.79, 2.52]",OCC(=O)[C@@H](O)[C@H](O)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C02781,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1",2,"[10, 11, 12]","[13.17, 12.29]",OC[C@H]1OC(O)C[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C02782,KEGG,"{u'e-': 96, u'H': 11, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1",1,"[10, 11, 12]","[12.92, 3.99]",OC[C@@H](O)[C@@H](O)[C@H](O)CC(=O)[O-],"[-2, -1, 0]"
C02783,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m1/s1",2,"[8, 9, 10]","[13.39, 12.34]",O[C@@H]1C[C@@H](O)[C@@H](O)CO1,"[-2, -1, 0]"
C02784,KEGG,"{u'e-': 462, u'C': 28, u'F': 1, u'H': 35, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42]","[6.03, 5.37, 4.81, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02785,KEGG,"{u'e-': 258, u'H': 48, u'C': 31, u'O': 3}","InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1",2,"[46, 47, 48]","[12.41, 12.0]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC1(O)C(C)C(=O)c2ccccc2C1=O)/C,"[-2, -1, 0]"
C02787,KEGG,"{u'e-': 42, u'H': 12, u'C': 4, u'N': 1}","InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",1,"[11, 12]",[10.24],CC(C)C[NH3+],"[0, 1]"
C02789,KEGG,{},,0,[0],[],,[0]
C02790,KEGG,{},,0,[0],[],,[0]
C02791,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'N': 1, u'Cl': 2}","InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",0,"[5, 6]",[2.78],Nc1cc(Cl)c(Cl)cc1,"[0, 1]"
C02792,KEGG,"{u'e-': 462, u'C': 28, u'F': 1, u'H': 35, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42]","[6.03, 5.36, 4.81, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1cc(F)ccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02793,KEGG,"{u'e-': 258, u'H': 48, u'C': 31, u'O': 3}","InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1",1,"[47, 48]",[12.6],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CC1C(=O)c2ccccc2C(=O)C1(C)O)/C,"[-1, 0]"
C02794,KEGG,"{u'e-': 118, u'H': 12, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)",2,"[10, 11, 12, 13, 14]","[9.86, 8.9, 3.37, 0.99]",Nc1c(cccc1O)C(=O)CC([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C02796,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)",0,[7],[],C=C1C(=O)Nc2ccccc12,[0]
C02797,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1",0,[30],[],CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2,[0]
C02798,KEGG,"{u'e-': 86, u'H': 3, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)",1,"[2, 3, 4, 5]","[8.36, 3.03, 1.64]",OP(=O)([O-])CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C02799,KEGG,"{u'e-': 138, u'H': 28, u'C': 17, u'O': 1}","InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1",0,[28],[],O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1,[0]
C02800,KEGG,"{u'e-': 68, u'H': 5, u'C': 5, u'O': 4}","InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)",0,"[5, 6]",[3.83],[O-]C(=O)CCC(=O)C=O,"[-1, 0]"
C02801,KEGG,"{u'e-': 446, u'C': 25, u'H': 40, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[10.19, 6.16, 5.61, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02802,KEGG,"{u'e-': 462, u'C': 28, u'F': 1, u'H': 35, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42]","[6.07, 5.45, 4.85, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C02803,KEGG,"{u'e-': 86, u'H': 7, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3",0,[7],[],CC(=O)c1ccc(cc1)N(=O)=O,[0]
C02804,KEGG,"{u'e-': 64, u'H': 9, u'C': 5, u'O': 3}","InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)",0,"[9, 10]",[4.59],OCCCCC(=O)[O-],"[-1, 0]"
C02805,KEGG,{},,0,[0],[],,[0]
C02806,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H",3,"[6, 7, 8, 9, 10]","[10.47, 8.83, 8.15, 6.6]",Oc1ccc(cc1)c1c(O)c(=O)c2c(o1)c(O)c([O-])cc2O,"[-4, -3, -2, -1, 0]"
C02807,KEGG,"{u'e-': 94, u'H': 6, u'C': 12, u'O': 2}",InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H,0,[6],[],O=C1C(=O)c2c3c1cccc3ccc2,[0]
C02808,KEGG,"{u'e-': 246, u'H': 28, u'C': 19, u'O': 6, u'N': 8}","InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11?,12-,15+,16-/m0/s1",1,"[27, 28, 29, 30, 31, 32, 33, 34]","[12.21, 6.47, 5.83, 5.08, 4.03, 3.29, 2.27]",CN(CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(N)nc1=O)NC(=O)C)C(=[NH2+])N,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C02809,KEGG,"{u'e-': 148, u'C': 12, u'H': 15, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",1,"[14, 15, 16, 17]","[12.16, 3.17, 1.92]",CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,"[-1, 0, 1, 2]"
C02810,KEGG,"{u'e-': 138, u'H': 13, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)",2,"[11, 12, 13, 14, 15]","[13.4, 12.59, 6.52, 1.49]",OCC(O)C(O)C(O)C(O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C02811,KEGG,"{u'e-': 224, u'H': 22, u'C': 22, u'O': 7, u'N': 2}","InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1",5,"[17, 18, 19, 20, 21, 22, 23]","[13.99, 11.45, 9.41, 8.21, 7.51, 1.7]",CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C02812,KEGG,"{u'e-': 132, u'H': 6, u'C': 6, u'S': 1, u'O': 9}","InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1",2,"[4, 5, 6, 7]","[13.36, 12.93, 3.27]",OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])OS(=O)(=O)[O-],"[-4, -3, -2, -1]"
C02814,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",2,"[4, 5, 6]","[10.99, 9.39]",Oc1cc(O)c(O)cc1,"[-2, -1, 0]"
C02816,KEGG,{},,0,[0],[],,[0]
C02817,KEGG,"{u'e-': 240, u'H': 2, u'C': 10, u'O': 1, u'Cl': 10}","InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H",1,"[1, 2]",[12.69],OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl,"[-1, 0]"
C02821,KEGG,"{u'e-': 218, u'H': 32, u'C': 23, u'O': 6}","InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",1,"[31, 32]",[12.61],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C02822,KEGG,"{u'e-': 236, u'H': 29, u'C': 21, u'S': 1, u'O': 8}","InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14?,15?,16?,18?,19?,20?,21-/m0/s1",1,"[28, 29]",[12.61],CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COS(=O)(=O)[O-],"[-2, -1]"
C02823,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;;/m1../s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C02824,KEGG,"{u'e-': 96, u'C': 6, u'H': 12, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",1,"[11, 12]",[13.06],[O-]S(=O)(=O)NC1CCCCC1,"[-2, -1]"
C02825,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 1, u'N': 7}","InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1",2,"[26, 27, 28, 29]","[12.0, 11.03, 0.44]",CC[C@H](C)c1nc2c(CCCNC(=[NH2+])N)[nH]c(cn2c1=O)c1c[nH]c2ccccc12,"[-1, 0, 1, 2]"
C02827,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'S': 1, u'O': 9}","InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1",3,"[8, 9, 10, 11]","[13.61, 12.69, 11.3]",OC1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1]"
C02828,KEGG,"{u'e-': 240, u'C': 21, u'Cl': 1, u'H': 33, u'O': 3, u'N': 6}","InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16-,17-/m1/s1",2,"[31, 32, 33, 34, 35]","[11.93, 7.8, 4.49, 1.7]",NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)CCl,"[0, 1, 2, 3, 4]"
C02834,KEGG,{},,0,[0],[],,[0]
C02835,KEGG,"{u'e-': 66, u'H': 5, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",1,"[4, 5, 6, 7]","[13.0, 6.78, 3.65]",[O-]C(=O)Cc1c[nH]cn1,"[-2, -1, 0, 1]"
C02837,KEGG,"{u'e-': 70, u'H': 13, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1",1,"[12, 13, 14, 15]","[9.61, 5.32, 2.63]",[NH3+][C@H]1CCCCNC1=O,"[0, 1, 2, 3]"
C02838,KEGG,"{u'e-': 158, u'H': 29, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1",0,"[29, 30]",[4.22],CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C02839,KEGG,{},,0,[0],[],,[0]
C02840,KEGG,{},,0,[0],[],,[0]
C02843,KEGG,"{u'e-': 430, u'C': 24, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.44, 5.81, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02845,KEGG,"{u'e-': 40, u'H': 8, u'C': 4, u'O': 1}","InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",0,[8],[],CCC(=O)C,[0]
C02846,KEGG,"{u'e-': 66, u'H': 11, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",0,"[11, 12]",[5.02],CN(C)c1ccccc1,"[0, 1]"
C02847,KEGG,{},,0,[0],[],,[0]
C02848,KEGG,{},,0,[0],[],,[0]
C02850,KEGG,{},,0,[0],[],,[0]
C02851,KEGG,{},,0,[0],[],,[0]
C02852,KEGG,"{u'e-': 112, u'H': 17, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1",2,"[15, 16, 17, 18]","[13.33, 12.54, 6.62]",CCN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"[-2, -1, 0, 1]"
C02853,KEGG,{},,0,[0],[],,[0]
C02854,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8)",0,"[7, 8, 9]","[3.83, 2.39]",O=CNCc1ccco1,"[0, 1, 2]"
C02855,KEGG,"{u'e-': 182, u'C': 6, u'H': 14, u'O': 9, u'N': 4, u'P': 2}","InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[10.84, 9.32, 3.75, 2.28, 1.58]",[NH3+][C@H](COP(=O)([O-])OCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C02856,KEGG,"{u'e-': 312, u'H': 47, u'C': 23, u'O': 12, u'N': 5}","InChI=1S/C23H43N5O12/c1-6(30)28-9-3-7(24)14(31)17(34)19(9)38-21-8(25)4-10-20(39-21)16(33)13(27-2)22(36-10)40-23-18(35)15(32)12(26)11(5-29)37-23/h7-23,27,29,31-35H,3-5,24-26H2,1-2H3,(H,28,30)",6,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[13.22, 12.33, 9.64, 9.04, 8.56, 8.06, 5.78, 3.07]",C[NH2+]C1C(O)C2OC(OC3C(CC([NH3+])C(O)C3O)NC(=O)C)C([NH3+])CC2OC1OC1OC(CO)C([NH3+])C(O)C1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C02857,KEGG,{},,0,[0],[],,[0]
C02858,KEGG,{},,0,[0],[],,[0]
C02860,KEGG,{},,0,[0],[],,[0]
C02862,KEGG,"{u'e-': 126, u'H': 21, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3",0,"[21, 22]",[4.27],CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C02863,KEGG,{},,0,[0],[],,[0]
C02864,KEGG,"{u'e-': 242, u'H': 28, u'C': 21, u'O': 5, u'N': 7}","InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1",3,"[25, 26, 27, 28, 29, 30, 31]","[12.98, 9.84, 9.23, 4.8, 3.08, 0.54]",CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc4ccc(O)cc4)[C@H]3O)c2ncn1,"[-2, -1, 0, 1, 2, 3, 4]"
C02866,KEGG,{},,0,[0],[],,[0]
C02867,KEGG,{},,0,[0],[],,[0]
C02868,KEGG,"{u'e-': 166, u'H': 13, u'C': 16, u'O': 7}","InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)",3,"[10, 11, 12, 13, 14]","[12.25, 10.5, 8.65, 2.84]",Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)[O-])c(C)c1,"[-4, -3, -2, -1, 0]"
C02869,KEGG,{},,0,[0],[],,[0]
C02871,KEGG,{},,0,[0],[],,[0]
C02872,KEGG,{},,0,[0],[],,[0]
C02876,KEGG,"{u'e-': 80, u'H': 5, u'C': 3, u'O': 5, u'P': 1}","InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)",0,"[5, 6, 7]","[6.27, 1.23]",CCC(=O)OP(=O)([O-])[O-],"[-2, -1, 0]"
C02879,KEGG,"{u'e-': 296, u'H': 27, u'C': 30, u'O': 11}","InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1",6,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.75, 13.13, 10.09, 9.19, 8.58, 7.76, 6.97]",C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(c([O-])cc(O)c1C2=O)c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C02880,KEGG,"{u'e-': 312, u'H': 33, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1",0,"[33, 34, 35, 36]","[4.12, 3.5, 2.39]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C(C(=C3C)CCC(=O)[O-])C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-1, 0, 1, 2]"
C02882,KEGG,{},,0,[0],[],,[0]
C02884,KEGG,"{u'e-': 200, u'H': 10, u'C': 5, u'O': 14, u'P': 3}","InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",3,"[7, 8, 9, 10, 11, 12, 13]","[12.91, 11.31, 7.42, 3.3, 2.53, 0.9]",O[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02885,KEGG,{},,0,[0],[],,[0]
C02886,KEGG,"{u'e-': 210, u'C': 16, u'H': 28, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1",1,"[27, 28, 29, 30, 31, 32, 33]","[9.54, 5.81, 4.36, 3.5, 2.06, 1.57]",CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C02887,KEGG,"{u'e-': 178, u'H': 14, u'C': 15, u'O': 9}","InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1",1,"[13, 14, 15, 16]","[9.29, 4.89, 2.83]",COc1cc(C=CC(=O)O[C@@H](CC(=O)[O-])C(=O)[O-])cc(OC)c1O,"[-3, -2, -1, 0]"
C02888,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.67, 10.4, 6.21, 1.18]",OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C02890,KEGG,"{u'e-': 190, u'H': 25, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1",0,"[25, 26]",[5.51],COc1c(OC)cc2[C@@H]3Cc4c(CN3CCc2c1)c(OC)c(OC)cc4,"[0, 1]"
C02892,KEGG,"{u'e-': 146, u'C': 12, u'H': 14, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1",1,"[13, 14, 15, 16, 17]","[11.59, 6.24, 3.45, 2.76]",Cc1c(CC(=O)[O-])sc[n+]1Cc1cnc(C)nc1N,"[-1, 0, 1, 2, 3]"
C02893,KEGG,"{u'e-': 56, u'H': 12, u'C': 6, u'O': 1}","InChI=1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+",0,[12],[],CC/C(=C\C)/CO,[0]
C02894,KEGG,"{u'e-': 302, u'C': 26, u'H': 19, u'O': 9, u'N': 3, u'S': 2}","InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)",1,"[18, 19]",[11.39],[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)c2ccc(OS(=O)(=O)[O-])cc2)cc1,"[-3, -2]"
C02895,KEGG,"{u'e-': 122, u'H': 11, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.78, 12.77, 6.52, 1.49]",OC[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C02896,KEGG,"{u'e-': 50, u'H': 14, u'C': 4, u'N': 2}",InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,2,"[12, 13, 14]","[10.51, 9.9]",[NH3+]CCCC[NH3+],"[0, 1, 2]"
C02897,KEGG,{},,0,[0],[],,[0]
C02899,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1",1,"[20, 21, 22, 23]","[9.67, 4.26, 1.72]",CC(=CCc1c2c(C[C@@H]3NC(=O)[C-](C(=O)C)C3=O)c[nH]c2ccc1)C,"[-2, -1, 0, 1]"
C02900,KEGG,{},,0,[0],[],,[0]
C02903,KEGG,"{u'e-': 48, u'H': 10, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2",1,"[9, 10]",[9.79],[NH3+]CCCC=O,"[0, 1]"
C02904,KEGG,"{u'e-': 96, u'H': 20, u'C': 10, u'O': 2}","InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1",0,[20],[],C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O,[0]
C02905,KEGG,{},,0,[0],[],,[0]
C02906,KEGG,"{u'e-': 166, u'H': 12, u'C': 15, u'O': 8}","InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1",5,"[7, 8, 9, 10, 11, 12]","[12.35, 11.02, 9.48, 8.75, 7.72]",O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1,"[-5, -4, -3, -2, -1, 0]"
C02909,KEGG,"{u'e-': 84, u'H': 10, u'C': 11, u'O': 1}","InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2",0,[10],[],OCc1cc2ccccc2cc1,[0]
C02912,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'O': 2}","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1",0,[8],[],C[C@@H](O)CO,[0]
C02914,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1",0,"[4, 5]",[2.76],C[C@H](OS(=O)(=O)[O-])C(=O)[O-],"[-2, -1]"
C02915,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1",0,[24],[],COc1c(OC)c2c(C[C@H]3c4cc5c(OCO5)cc4CC[N+]3(C)C2)cc1,[1]
C02916,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1",5,"[13, 14, 15, 16, 17, 18]","[13.16, 12.56, 9.89, 9.3, 8.65]",Oc1c(O)cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-4, -3, -2, -1, 0, 1]"
C02917,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'O': 2}","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1",0,[8],[],C[C@H](O)CO,[0]
C02918,KEGG,"{u'e-': 72, u'H': 9, u'C': 7, u'O': 1, u'N': 2}","InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",0,"[9, 10, 11]","[6.4, 4.81]",C[n+]1cccc(c1)C(=O)N,"[1, 2, 3]"
C02919,KEGG,"{u'e-': 204, u'H': 21, u'C': 17, u'O': 10}","InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1",2,"[19, 20, 21, 22]","[13.2, 12.2, 3.46]",COc1cc(C=CC(=O)[O-])cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C02920,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3",1,"[10, 11, 12]","[8.59, 6.47]",COc1cc(O)c(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-2, -1, 0]"
C02921,KEGG,"{u'e-': 124, u'H': 10, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-9,16H",1,"[9, 10]",[8.67],Oc1ccccc1c1coc2ccccc2c1=O,"[-1, 0]"
C02922,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3",3,"[11, 12, 13, 14]","[10.25, 8.07, 7.47]",COc1c(ccc(O)c1)C(=O)CC(=O)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C02923,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",2,"[6, 7, 8]","[13.04, 9.59]",Cc1c(O)c(O)ccc1,"[-2, -1, 0]"
C02924,KEGG,"{u'e-': 66, u'H': 8, u'C': 3, u'S': 2, u'O': 1}","InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",2,"[6, 7, 8]","[10.41, 9.58]",OCC(S)CS,"[-2, -1, 0]"
C02926,KEGG,"{u'e-': 54, u'H': 8, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2",1,"[7, 8]",[7.33],[NH3+]C1CCOC1=O,"[0, 1]"
C02927,KEGG,"{u'e-': 184, u'H': 11, u'C': 15, u'O': 10}","InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+",2,"[9, 10, 11, 12, 13, 14]","[12.61, 9.21, 5.33, 4.64, 3.01]",Oc1c(O)cc(C=CC(=O)OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1,"[-5, -4, -3, -2, -1, 0]"
C02928,KEGG,"{u'e-': 86, u'H': 7, u'C': 5, u'O': 6}","InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/t2-,3+/m1/s1",1,"[6, 7, 8]","[12.3, 2.65]",OC[C@@H](O)[C@H](O)C(=O)C(=O)[O-],"[-2, -1, 0]"
C02929,KEGG,{},,0,[0],[],,[0]
C02930,KEGG,"{u'e-': 76, u'H': 6, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)",0,"[6, 7, 8]","[4.66, 3.87]",[O-]C(=O)CCC(=C)C(=O)[O-],"[-2, -1, 0]"
C02932,KEGG,"{u'e-': 58, u'H': 5, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)",1,"[4, 5]",[11.84],Oc1c[nH]ccc1=O,"[-1, 0]"
C02933,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H",2,"[2, 3, 4]","[11.07, 7.57]",Oc1cc(Cl)cc(Cl)c1O,"[-2, -1, 0]"
C02934,KEGG,"{u'e-': 168, u'H': 38, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1",1,"[37, 38]",[7.54],CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO,"[0, 1]"
C02937,KEGG,"{u'e-': 92, u'H': 10, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+",1,"[9, 10, 11]","[10.43, 3.04]",O/N=C/Cc1c[nH]c2ccccc12,"[-1, 0, 1]"
C02938,KEGG,"{u'e-': 82, u'H': 8, u'C': 10, u'N': 2}","InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",0,[8],[],N#CCc1c[nH]c2ccccc12,[0]
C02939,KEGG,"{u'e-': 446, u'C': 26, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.5, 5.83, 5.02, 4.32, 3.63, 3.05, 1.89, 0.82]",CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02940,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1",0,[30],[],CC12CCCC1C1CC[C@H]3CC(=O)CCC3(C)C1CC2,[0]
C02941,KEGG,"{u'e-': 150, u'H': 28, u'C': 19, u'O': 1}","InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3",0,[28],[],CC12CCCC1C1CCC3CC(=O)C=CC3(C)C1CC2,[0]
C02942,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16?,17?,19+,20-,21-/m0/s1",1,"[29, 30]",[13.86],C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO,"[-1, 0]"
C02943,KEGG,"{u'e-': 256, u'H': 43, u'C': 30, u'O': 4}","InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1",0,"[43, 44]",[4.44],CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)[O-])[C@@]2(C)CCC1=O,"[-1, 0]"
C02944,KEGG,"{u'e-': 500, u'C': 33, u'H': 52, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28?,32-/m1/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[6.43, 5.8, 5.0, 4.25, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC/C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C02945,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13?,14-,15?,16?,17?,18?,19?/m0/s1",0,[32],[],CC12CCCC1C1CCC3C[C@@H](O)CCC3(C)C1CC2,[0]
C02946,KEGG,"{u'e-': 78, u'H': 10, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)",0,"[10, 11, 12, 13]","[6.66, 4.88, 4.05]",CC(=O)NCCCC(=O)[O-],"[-1, 0, 1, 2]"
C02947,KEGG,"{u'e-': 168, u'H': 15, u'C': 16, u'O': 7}","InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1",2,"[13, 14, 15, 16]","[13.04, 9.4, 3.96]",O[C@@H]1C=C(C[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C02948,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3",1,"[11, 12]",[13.42],CCC(O)C(=O)CC,"[-1, 0]"
C02949,KEGG,"{u'e-': 462, u'C': 28, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",1,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[8.63, 6.08, 5.49, 4.87, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02951,KEGG,"{u'e-': 120, u'H': 7, u'C': 12, u'O': 5}","InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3",0,"[7, 8]",[6.75],COc1c2occc2c([O-])c2c1oc(=O)cc2,"[-1, 0]"
C02952,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3",0,[14],[],CC1(C)C2CC(=O)OC1(C)CC2=O,[0]
C02953,KEGG,"{u'e-': 126, u'H': 13, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)",2,"[11, 12, 13, 14]","[13.58, 11.08, 3.02]",CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O,"[-2, -1, 0, 1]"
C02954,KEGG,"{u'e-': 114, u'C': 8, u'H': 12, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",1,"[11, 12, 13]","[7.4, 3.42]",CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1]"
C02956,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18?,19?/m0/s1",0,[32],[],CC12CCCC1C1[C@@H](O)CC3CCCCC3(C)C1CC2,[0]
C02957,KEGG,"{u'e-': 140, u'H': 15, u'C': 11, u'O': 4, u'N': 4}","InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1",3,"[12, 13, 14, 15, 16, 17]","[13.91, 12.64, 9.05, 5.48, 3.97]",OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O,"[-2, -1, 0, 1, 2, 3]"
C02960,KEGG,{},,0,[0],[],,[0]
C02961,KEGG,"{u'e-': 128, u'H': 13, u'C': 9, u'O': 5, u'N': 3}","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7?,8-/m1/s1",2,"[11, 12, 13, 14, 15]","[13.94, 12.56, 5.83, 2.41]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)C1O,"[-2, -1, 0, 1, 2]"
C02962,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C02964,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10?,11-,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C02965,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",OC1OC(COP(=O)([O-])[O-])C(O)C(O)C1O,"[-5, -4, -3, -2, -1, 0]"
C02967,KEGG,{},,0,[0],[],,[0]
C02970,KEGG,"{u'e-': 430, u'H': 81, u'C': 50, u'O': 4, u'P': 1}","InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-",0,"[81, 82, 83]","[6.81, 1.79]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C02972,KEGG,{},,0,[0],[],,[0]
C02975,KEGG,"{u'e-': 86, u'H': 14, u'C': 8, u'O': 3}","InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3",1,"[13, 14]",[9.67],CCCC(=O)CC(=O)OCC,"[-1, 0]"
C02977,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C02979,KEGG,"{u'e-': 90, u'H': 7, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",0,"[7, 8, 9]","[6.17, 1.13]",OCC(CO)OP(=O)([O-])[O-],"[-2, -1, 0]"
C02980,KEGG,"{u'e-': 116, u'H': 8, u'C': 14, u'O': 3}","InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",1,"[7, 8]",[8.23],Oc1cccc2c1C(=O)c1ccccc1C2=O,"[-1, 0]"
C02982,KEGG,"{u'e-': 184, u'H': 39, u'C': 20, u'O': 3}","InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1",0,"[39, 40]",[4.37],CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(=O)[O-],"[-1, 0]"
C02983,KEGG,"{u'e-': 116, u'H': 14, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1",1,"[13, 14, 15]","[10.64, 2.16]",C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C02984,KEGG,{},,0,[0],[],,[0]
C02985,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.28, 12.23, 6.22, 1.16]",C[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C02986,KEGG,{},,0,[0],[],,[0]
C02987,KEGG,{},,0,[0],[],,[0]
C02988,KEGG,{},,0,[0],[],,[0]
C02989,KEGG,"{u'e-': 88, u'C': 5, u'H': 11, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1",1,"[10, 11, 12]","[9.11, 1.74]",CS(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C02990,KEGG,"{u'e-': 222, u'H': 45, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1",0,"[45, 46]",[4.22],CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C02991,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1",2,"[8, 9, 10]","[13.63, 11.63]",C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C02992,KEGG,{},,0,[0],[],,[0]
C02993,KEGG,"{u'e-': 180, u'H': 24, u'C': 15, u'O': 4, u'N': 5}","InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1",3,"[21, 22, 23, 24, 25, 26, 27]","[12.11, 9.82, 9.21, 3.96, 3.18, 0.03]",NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C02994,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1",2,"[6, 7, 8]","[13.66, 11.63]",OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C02995,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.35, 12.81, 12.18, 11.25, 6.25, 1.22]",OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C02996,KEGG,"{u'e-': 152, u'C': 14, u'Cl': 2, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1",0,"[10, 11]",[3.79],Cc1c(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)cc1,"[-1, 0]"
C02997,KEGG,"{u'e-': 104, u'H': 10, u'C': 8, u'O': 3, u'N': 3}","InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",1,"[9, 10, 11, 12, 13, 14]","[12.96, 6.8, 5.74, 3.58, 0.87]",CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C02998,KEGG,{},,0,[0],[],,[0]
C02999,KEGG,"{u'e-': 194, u'H': 23, u'C': 14, u'O': 9, u'N': 2}","InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6-,8-,9-,10-,11-,14+/m1/s1",2,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.13, 11.72, 5.75, 3.93, 3.22, 1.45, 0.38]",C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C03000,KEGG,{},,0,[0],[],,[0]
C03001,KEGG,"{u'e-': 148, u'H': 18, u'C': 13, u'O': 3, u'N': 4}","InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1",2,"[16, 17, 18, 19, 20]","[12.1, 8.47, 3.61, 1.68]",NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03002,KEGG,"{u'e-': 134, u'H': 19, u'C': 13, u'O': 3, u'N': 2}","InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+",3,"[16, 17, 18, 19, 20, 21]","[12.69, 10.25, 9.23, 6.63, 4.64]",[NH3+]CCCCNC(=O)C=Cc1cc(O)c(O)cc1,"[-2, -1, 0, 1, 2, 3]"
C03003,KEGG,"{u'e-': 150, u'H': 15, u'C': 12, u'O': 7, u'N': 1}","InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1",2,"[13, 14, 15, 16]","[13.07, 11.7, 2.76]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(=O)[O-],"[-2, -1, 0, 1]"
C03004,KEGG,"{u'e-': 104, u'H': 10, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1",1,"[9, 10, 11, 12]","[9.5, 4.16, 2.42]",ON[C@@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C03005,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",0,"[8, 9, 10]","[4.85, 1.97]",CNc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C03007,KEGG,"{u'e-': 66, u'H': 8, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3",0,"[8, 9]",[2.87],CCC(=O)n1ccnc1,"[0, 1]"
C03009,KEGG,"{u'e-': 266, u'H': 39, u'C': 19, u'O': 11, u'N': 4}","InChI=1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16?,17?,18?,19?/m0/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[13.49, 12.99, 12.48, 9.65, 8.31, 7.69, 5.75, 2.2]",CC(=O)N[C@@H]1[C@@H](O)COC(OC2[C@H]([NH3+])C[C@H]([NH3+])C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C03010,KEGG,"{u'e-': 274, u'H': 43, u'C': 20, u'O': 10, u'N': 5}","InChI=1S/C20H39N5O10/c1-6(27)25-13-14(29)12(5-26)33-20(15(13)30)35-18-8(23)2-7(22)17(16(18)31)34-19-9(24)3-10(28)11(4-21)32-19/h7-20,26,28-31H,2-5,21-24H2,1H3,(H,25,27)",6,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[13.27, 12.6, 9.78, 9.14, 8.56, 7.8, 5.73, 2.17]",CC(=O)NC1C(O)C(CO)OC(OC2C([NH3+])CC([NH3+])C(OC3OC(C[NH3+])C(O)CC3[NH3+])C2O)C1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C03011,KEGG,{},,0,[0],[],,[0]
C03012,KEGG,"{u'e-': 84, u'H': 8, u'C': 10, u'O': 2}","InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H",2,"[6, 7, 8]","[12.49, 9.04]",Oc1c(O)c2ccccc2cc1,"[-2, -1, 0]"
C03015,KEGG,"{u'e-': 78, u'H': 8, u'C': 4, u'O': 4, u'N': 2}","InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",2,"[6, 7, 8, 9]","[11.55, 8.83, 1.68]",NC(=O)OC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C03016,KEGG,{},,0,[0],[],,[0]
C03017,KEGG,"{u'e-': 118, u'H': 19, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3",0,"[19, 20]",[4.19],CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C03018,KEGG,{},,0,[0],[],,[0]
C03019,KEGG,"{u'e-': 234, u'H': 34, u'C': 24, u'O': 7}","InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1",2,"[32, 33, 34]","[13.51, 12.54]",CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C,"[-2, -1, 0]"
C03021,KEGG,{},,0,[0],[],,[0]
C03022,KEGG,{},,0,[0],[],,[0]
C03023,KEGG,{},,0,[0],[],,[0]
C03024,KEGG,{},,0,[0],[],,[0]
C03025,KEGG,{},,0,[0],[],,[0]
C03027,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1",0,[30],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03028,KEGG,"{u'e-': 260, u'C': 12, u'H': 17, u'O': 10, u'N': 4, u'P': 3, u'S': 1}","InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1",2,"[15, 16, 17, 18, 19, 20, 21, 22]","[11.59, 7.45, 6.21, 3.45, 2.91, 2.39, 0.89]",Cc1c(CCOP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])sc[n+]1Cc1cnc(C)nc1N,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C03029,KEGG,{},,0,[0],[],,[0]
C03030,KEGG,"{u'e-': 80, u'H': 3, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",1,"[2, 3, 4]","[12.4, 3.6]",[O-]C(=O)c1c[nH]c(=O)[nH]c1=O,"[-2, -1, 0]"
C03031,KEGG,"{u'e-': 168, u'C': 9, u'H': 11, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.02, 7.57, 5.75, 0.72]",OC[C@H]1O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C03032,KEGG,"{u'e-': 178, u'H': 19, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1",0,"[19, 20]",[3.84],CC(=O)[C-]1C(=O)[C@@H]2[C@@H]3[C@@H](Cc4c5c([nH]cc35)ccc4)C(C)(C)N2C1=O,"[-1, 0]"
C03033,KEGG,{},,0,[0],[],,[0]
C03034,KEGG,"{u'e-': 300, u'C': 16, u'H': 21, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.28, 12.23, 7.62, 3.56, 2.91, 1.72]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(=O)[O-])O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C03035,KEGG,"{u'e-': 544, u'C': 39, u'H': 60, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34?,38-/m1/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03036,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1",1,"[13, 14]",[8.58],COC(=O)C1=CC(=O)C=C(OC)[C@]21Oc1cc(C)cc(O)c1C2=O,"[-1, 0]"
C03037,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3",0,[14],[],CC1(C)C2CC(=O)C1(C)CC2=O,[0]
C03039,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1",0,[18],[],CC(C)[C@H]1CCC(=C[C@@H]1O)C,[0]
C03040,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1",1,"[13, 14]",[8.58],COC(=O)C1=CC(=O)C=C(OC)[C@@]21Oc1cc(C)cc(O)c1C2=O,"[-1, 0]"
C03042,KEGG,"{u'e-': 168, u'H': 35, u'C': 18, u'O': 3}","InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1",0,"[35, 36]",[4.26],CCCCCCCCCCCCCCCC[C@@H](O)C(=O)[O-],"[-1, 0]"
C03043,KEGG,"{u'e-': 96, u'H': 15, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1",2,"[13, 14, 15, 16]","[11.17, 8.43, 0.04]",C[NH+]1CCC[C@@H]1c1c[nH]c(=O)cc1,"[-1, 0, 1, 2]"
C03044,KEGG,"{u'e-': 50, u'H': 10, u'C': 4, u'O': 2}","InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1",0,[10],[],C[C@@H](O)[C@@H](C)O,[0]
C03045,KEGG,"{u'e-': 168, u'H': 35, u'C': 18, u'O': 3}","InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1",0,"[35, 36]",[4.26],CCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-],"[-1, 0]"
C03046,KEGG,"{u'e-': 50, u'H': 10, u'C': 4, u'O': 2}","InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1",0,[10],[],C[C@H](O)[C@H](C)O,[0]
C03047,KEGG,"{u'e-': 94, u'H': 18, u'C': 6, u'N': 6}","InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)",2,"[16, 17, 18]","[12.64, 12.04]",NC(=[NH2+])NCCCCNC(=[NH2+])N,"[0, 1, 2]"
C03049,KEGG,"{u'e-': 200, u'H': 43, u'C': 22, u'O': 3}","InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)",0,"[43, 44]",[4.95],CCCCCCCCCC(O)CCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C03050,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15?,16?,17?,18?,19?/m0/s1",0,[32],[],CC12C[C@@H](O)CC1C1CCC3CC(O)CCC3(C)C1CC2,[0]
C03051,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3",0,[32],[],CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2,[0]
C03052,KEGG,"{u'e-': 166, u'H': 12, u'C': 15, u'O': 8}","InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13?,14-/m1/s1",5,"[7, 8, 9, 10, 11, 12]","[12.83, 12.14, 9.97, 9.15, 7.94]",OC1[C@H](Oc2c(c(O)cc(O)c2O)C1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C03056,KEGG,"{u'e-': 58, u'H': 5, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",2,"[3, 4, 5]","[12.51, 11.09]",Oc1cccc(=O)[nH]1,"[-2, -1, 0]"
C03057,KEGG,"{u'e-': 78, u'H': 5, u'C': 8, u'O': 3}","InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)",0,"[5, 6]",[4.16],[O-]C(=O)c1ccccc1C=O,"[-1, 0]"
C03058,KEGG,"{u'e-': 468, u'C': 26, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20?,24-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.14, 5.58, 4.93, 4.12, 3.61, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03059,KEGG,"{u'e-': 72, u'H': 9, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)",1,"[8, 9, 10]","[8.66, 1.87]",[NH3+]C(CO)(CO)C(=O)[O-],"[-1, 0, 1]"
C03062,KEGG,"{u'e-': 194, u'H': 14, u'C': 15, u'O': 11}","InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1",4,"[10, 11, 12, 13, 14, 15, 16]","[13.63, 13.03, 12.43, 9.21, 3.49, 2.79]",O[C@@H]([C@H](O)[C@@H](OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)[O-])[C@H](O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C03063,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-",0,"[6, 7, 8]","[4.09, 2.87]",[O-]C(=O)CCC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C03064,KEGG,"{u'e-': 70, u'H': 5, u'C': 4, u'O': 5}","InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1",2,"[3, 4, 5, 6]","[11.84, 11.17, 3.1]",OCC(=O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C03065,KEGG,"{u'e-': 70, u'H': 9, u'C': 4, u'O': 2, u'N': 3}","InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)",1,"[8, 9, 10]","[12.62, 4.28]",NC(=[NH2+])NCCC(=O)[O-],"[-1, 0, 1]"
C03066,KEGG,"{u'e-': 86, u'H': 8, u'C': 5, u'O': 5, u'N': 1}","InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",1,"[7, 8, 9, 10]","[9.0, 4.02, 1.67]",[NH3+][C@@H](C(O)CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03067,KEGG,"{u'e-': 64, u'H': 6, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",1,"[5, 6]",[8.94],Oc1cccc(C=O)c1,"[-1, 0]"
C03068,KEGG,"{u'e-': 134, u'H': 16, u'C': 12, u'O': 4, u'N': 2}","InChI=1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3",1,"[15, 16]",[7.28],CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1,"[-1, 0]"
C03069,KEGG,"{u'e-': 444, u'C': 26, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.48, 5.82, 5.02, 4.3, 3.63, 3.05, 1.89, 0.82]",CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03070,KEGG,"{u'e-': 206, u'H': 37, u'C': 24, u'O': 3}","InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16+,18-,19+,20-,21-,23-,24+/m0/s1",0,"[37, 38]",[4.79],C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C03071,KEGG,"{u'e-': 62, u'H': 4, u'C': 3, u'O': 4, u'N': 1}","InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)",1,"[3, 4, 5]","[10.9, 3.66]",ON(=O)=CCC(=O)[O-],"[-2, -1, 0]"
C03072,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13?,14-,15?,16?,17?,18?,19?/m1/s1",0,[32],[],CC12CCCC1C1CCC3C[C@H](O)CCC3(C)C1CC2,[0]
C03074,KEGG,"{u'e-': 132, u'H': 12, u'C': 16, u'O': 3}","InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3",0,[12],[],COc1ccc(cc1)c1coc2ccccc2c1=O,[0]
C03076,KEGG,"{u'e-': 106, u'H': 6, u'C': 8, u'O': 2, u'Br': 1}","InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",0,"[6, 7]",[3.2],[O-]C(=O)Cc1ccc(Br)cc1,"[-1, 0]"
C03077,KEGG,"{u'e-': 88, u'H': 6, u'C': 8, u'O': 2, u'Cl': 1}","InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",0,"[6, 7]",[3.77],[O-]C(=O)Cc1ccc(Cl)cc1,"[-1, 0]"
C03078,KEGG,"{u'e-': 78, u'H': 13, u'C': 5, u'O': 1, u'N': 4}","InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)",2,"[11, 12, 13, 14]","[13.44, 12.51, 0.03]",NC(=O)CCCNC(=[NH2+])N,"[-1, 0, 1, 2]"
C03079,KEGG,"{u'e-': 86, u'H': 8, u'C': 5, u'O': 5, u'N': 1}","InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1",1,"[7, 8, 9, 10]","[9.16, 3.61, 1.68]",[NH3+][C@@H](CC(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03080,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)",1,"[8, 9, 10]","[9.5, 4.08]",CC(C(=O)[O-])c1ccc(O)cc1,"[-2, -1, 0]"
C03081,KEGG,"{u'e-': 92, u'H': 8, u'C': 10, u'O': 3}","InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",1,"[7, 8]",[7.8],Cc1cc(=O)oc2c1ccc(O)c2,"[-1, 0]"
C03082,KEGG,"{u'e-': 110, u'C': 4, u'H': 6, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1",1,"[5, 6, 7, 8, 9]","[8.6, 6.38, 1.89, 1.08]",[NH3+][C@@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03083,KEGG,{},,0,[0],[],,[0]
C03084,KEGG,{},,0,[0],[],,[0]
C03085,KEGG,{},,0,[0],[],,[0]
C03086,KEGG,{},,0,[0],[],,[0]
C03087,KEGG,"{u'e-': 86, u'H': 12, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)",0,"[12, 13, 14, 15]","[6.75, 4.96, 4.18]",CC(=O)NCCCCC(=O)[O-],"[-1, 0, 1, 2]"
C03088,KEGG,"{u'e-': 74, u'H': 6, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",2,"[4, 5, 6]","[13.87, 12.35]",OCc1c[nH]c(=O)[nH]c1=O,"[-2, -1, 0]"
C03089,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'S': 1, u'O': 4}","InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1",2,"[10, 11, 12]","[12.94, 11.31]",CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C03090,KEGG,"{u'e-': 120, u'C': 5, u'H': 11, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",2,"[9, 10, 11, 12, 13]","[12.59, 8.0, 6.24, 1.23]",[NH3+][C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C03091,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03092,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1",1,"[17, 18]",[13.99],CC1(C)OC2(C)CCC1C[C@@H]2O,"[-1, 0]"
C03093,KEGG,"{u'e-': 92, u'H': 6, u'C': 9, u'O': 4}","InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H",2,"[4, 5, 6]","[13.14, 8.05]",Oc1c(O)c2c(ccc(=O)o2)cc1,"[-2, -1, 0]"
C03095,KEGG,{},,0,[0],[],,[0]
C03097,KEGG,"{u'e-': 136, u'H': 16, u'C': 12, u'O': 6}","InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1",2,"[14, 15, 16]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C03098,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'S': 1, u'N': 1}","InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2",0,[7],[],S=C=NCc1ccccc1,[0]
C03101,KEGG,{},,0,[0],[],,[0]
C03103,KEGG,{},,0,[0],[],,[0]
C03104,KEGG,"{u'e-': 168, u'C': 9, u'H': 12, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",1,"[11, 12, 13, 14, 15, 16]","[13.02, 6.16, 5.49, 2.43, 0.65]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C03105,KEGG,{},,0,[0],[],,[0]
C03106,KEGG,{},,0,[0],[],,[0]
C03107,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3?,4-,5-/m1/s1",3,"[7, 8, 9, 10]","[13.93, 13.17, 11.62]",OC[C@@H](O)[C@H]1OC(=O)[C@H](O)C1O,"[-3, -2, -1, 0]"
C03108,KEGG,"{u'e-': 254, u'H': 48, u'C': 24, u'O': 7, u'N': 1}","InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1",3,"[45, 46, 47, 48]","[13.16, 12.21, 9.12]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C03109,KEGG,"{u'e-': 104, u'H': 7, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1",1,"[6, 7, 8, 9]","[12.45, 6.51, 1.48]",O[C@H](COP(=O)([O-])[O-])[C@H](O)C=O,"[-3, -2, -1, 0]"
C03110,KEGG,{},,0,[0],[],,[0]
C03112,KEGG,"{u'e-': 196, u'C': 14, u'H': 18, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1",2,"[16, 17, 18, 19, 20, 21, 22]","[12.82, 9.53, 5.56, 3.68, 1.82, 0.54]",[NH3+][C@H](CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C03113,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'O': 4, u'P': 1}","InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)",0,"[14, 15]",[1.89],CC(C)OP(=O)([O-])OC(C)C,"[-1, 0]"
C03114,KEGG,"{u'e-': 78, u'H': 10, u'C': 9, u'N': 2}","InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",1,"[9, 10, 11]","[12.73, 6.43]",Cc1c(C)cc2nc[nH]c2c1,"[-1, 0, 1]"
C03115,KEGG,"{u'e-': 244, u'H': 26, u'C': 15, u'O': 10, u'P': 3}","InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+",1,"[25, 26, 27, 28, 29]","[7.42, 3.29, 2.53, 0.89]",CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,"[-4, -3, -2, -1, 0]"
C03117,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03120,KEGG,{},,0,[0],[],,[0]
C03121,KEGG,{},,0,[0],[],,[0]
C03122,KEGG,{},,0,[0],[],,[0]
C03124,KEGG,"{u'e-': 78, u'H': 7, u'C': 4, u'O': 4, u'N': 2}","InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",2,"[5, 6, 7, 8, 9]","[12.94, 9.61, 4.47, 1.72]",[NH3+][C@@H](CC(=NO)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03125,KEGG,{},,0,[0],[],,[0]
C03126,KEGG,"{u'e-': 142, u'H': 8, u'C': 6, u'S': 1, u'O': 10}","InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m0/s1",2,"[6, 7, 8, 9]","[12.82, 11.3, 2.77]",OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1]"
C03127,KEGG,{},,0,[0],[],,[0]
C03129,KEGG,{},,0,[0],[],,[0]
C03130,KEGG,{},,0,[0],[],,[0]
C03134,KEGG,"{u'e-': 40, u'H': 7, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",0,[7],[],CN(C)C=O,[0]
C03135,KEGG,{},,0,[0],[],,[0]
C03136,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)NC1C(O)O[C@H](CO)C(O)C1O,"[-2, -1, 0, 1, 2]"
C03137,KEGG,"{u'e-': 130, u'H': 13, u'C': 13, u'O': 3, u'N': 2}","InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1",0,"[13, 14, 15, 16]","[6.26, 4.17, 1.52]",CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1, 2]"
C03139,KEGG,"{u'e-': 92, u'H': 8, u'C': 5, u'O': 4, u'N': 3}","InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1",1,"[7, 8, 9, 10]","[12.23, 5.24, 2.99]",NC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03140,KEGG,"{u'e-': 100, u'H': 10, u'C': 6, u'O': 4, u'N': 3}","InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m0/s1",1,"[9, 10, 11, 12]","[12.17, 4.24, 3.08]",NC(=[NH2+])N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03141,KEGG,"{u'e-': 126, u'H': 10, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)",0,"[10, 11, 12]","[6.22, 3.77]",[O-]C(=O)c1ccccc1NC(=O)c1ccccc1,"[-1, 0, 1]"
C03142,KEGG,"{u'e-': 136, u'H': 17, u'C': 12, u'O': 5, u'N': 1}","InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1",3,"[14, 15, 16, 17, 18]","[13.56, 12.86, 12.2, 0.59]",OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C03145,KEGG,"{u'e-': 94, u'C': 6, u'H': 10, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",0,"[10, 11, 12, 13]","[4.67, 3.81, 1.79]",CSCC[C@H](NC=O)C(=O)[O-],"[-1, 0, 1, 2]"
C03146,KEGG,"{u'e-': 126, u'H': 15, u'C': 8, u'O': 7, u'N': 1}","InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 3.74, 0.51]",OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C03147,KEGG,"{u'e-': 116, u'H': 7, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)",0,"[7, 8, 9, 10]","[5.05, 4.07, 2.95]",[O-]C(=O)CC(=O)Nc1ccccc1C(=O)[O-],"[-2, -1, 0, 1]"
C03148,KEGG,{},,0,[0],[],,[0]
C03149,KEGG,"{u'e-': 128, u'C': 3, u'H': 8, u'O': 6, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)",1,"[7, 8, 9]","[11.36, 3.72]",[O-]P(=O)([O-])NC(=[NH2+])NCCS(=O)(=O)[O-],"[-3, -2, -1]"
C03150,KEGG,"{u'e-': 134, u'H': 15, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1",2,"[13, 14, 15, 16, 17]","[13.67, 11.72, 6.23, 4.6]",NC(=O)c1c[n+](ccc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-1, 0, 1, 2, 3]"
C03151,KEGG,{},,0,[0],[],,[0]
C03152,KEGG,{},,0,[0],[],,[0]
C03153,KEGG,"{u'e-': 86, u'H': 12, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1",1,"[11, 12, 13, 14, 15]","[9.54, 6.89, 4.6, 2.04]",CNC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C03154,KEGG,"{u'e-': 282, u'H': 43, u'C': 20, u'O': 11, u'N': 5}","InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1",6,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[13.3, 12.61, 9.71, 8.87, 8.22, 7.66, 5.8, 3.62]",CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C03156,KEGG,"{u'e-': 202, u'H': 16, u'C': 16, u'O': 11}","InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1",3,"[13, 14, 15, 16, 17, 18]","[13.62, 12.71, 9.87, 3.48, 2.79]",COc1c(O)ccc(C=CC(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-])C(=O)[O-])c1,"[-5, -4, -3, -2, -1, 0]"
C03157,KEGG,{},,0,[0],[],,[0]
C03160,KEGG,"{u'e-': 506, u'C': 32, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26?,30-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.12, 5.54, 4.94, 4.22, 3.66, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccccc1C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03161,KEGG,{},,0,[0],[],,[0]
C03162,KEGG,{},,0,[0],[],,[0]
C03164,KEGG,"{u'e-': 110, u'H': 10, u'C': 14, u'O': 2}","InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H",2,"[8, 9, 10]","[12.41, 8.93]",Oc1ccc2ccc3ccccc3c2c1O,"[-2, -1, 0]"
C03166,KEGG,"{u'e-': 102, u'C': 3, u'H': 6, u'O': 5, u'N': 3, u'P': 1}","InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)",1,"[5, 6, 7, 8]","[11.34, 3.97, 3.14]",[O-]C(=O)CNC(=[NH2+])NP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03167,KEGG,"{u'e-': 64, u'H': 4, u'C': 2, u'O': 4, u'P': 1}","InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)",1,"[3, 4, 5]","[8.19, 1.69]",OP(=O)([O-])CC=O,"[-2, -1, 0]"
C03168,KEGG,{},,0,[0],[],,[0]
C03169,KEGG,"{u'e-': 112, u'H': 13, u'C': 9, u'O': 4, u'N': 2}","InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1",2,"[11, 12, 13]","[13.66, 11.72]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccnc1,"[-1, 0, 1]"
C03170,KEGG,"{u'e-': 384, u'C': 27, u'H': 48, u'O': 10, u'N': 9, u'S': 2}","InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1",1,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[10.65, 5.67, 4.84, 4.41, 4.02, 3.68, 3.33, 2.88]",[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C03172,KEGG,"{u'e-': 88, u'C': 6, u'H': 14, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1",1,"[13, 14, 15]","[9.41, 2.24]",C[S+](C)CC[C@H]([NH3+])C(=O)[O-],"[0, 1, 2]"
C03173,KEGG,"{u'e-': 56, u'H': 5, u'C': 3, u'S': 1, u'O': 2}","InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",0,"[5, 6]",[4.36],CSCC(=O)[O-],"[-1, 0]"
C03174,KEGG,"{u'e-': 214, u'C': 14, u'H': 19, u'O': 9, u'N': 3, u'S': 1}","InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1",1,"[18, 19, 20, 21, 22, 23, 24, 25]","[9.54, 5.55, 4.22, 3.64, 3.06, 1.82, 1.23]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C03175,KEGG,"{u'e-': 132, u'H': 8, u'C': 7, u'O': 8, u'P': 1}","InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1",1,"[7, 8, 9, 10, 11]","[13.12, 6.45, 4.1, 1.32]",O[C@@H]1CC(=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03176,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3",1,"[31, 32]",[11.73],CC12CCCC1C1CCC3CC(CCC3(C)C1CC2)OO,"[-1, 0]"
C03177,KEGG,"{u'e-': 136, u'C': 6, u'H': 15, u'O': 7, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-",4,"[11, 12, 13, 14, 15, 16, 17]","[13.69, 13.08, 9.22, 7.48, 6.23, 1.23]",[NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C03178,KEGG,"{u'e-': 100, u'H': 3, u'C': 6, u'O': 4, u'N': 4}","InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)",2,"[1, 2, 3, 4]","[13.17, 11.08, 2.05]",O=c1[nH]c(=O)c2c([nH]1)[nH]c(=O)c(=O)[n-]2,"[-3, -2, -1, 0]"
C03179,KEGG,{},,0,[0],[],,[0]
C03183,KEGG,"{u'e-': 306, u'H': 38, u'C': 28, u'O': 8, u'N': 5}","InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/t20-,21-,22-/m0/s1",0,"[38, 39, 40, 41, 42, 43, 44]","[4.73, 4.17, 3.75, 3.26, 1.68, 0.31]",CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5]"
C03184,KEGG,"{u'e-': 298, u'H': 32, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",0,"[32, 33, 34, 35, 36]","[4.94, 4.4, 3.99, 3.52]",CC1=C(CCC(=O)[O-])C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3C)CCC(=O)[O-])c(C=C)c1C,"[-2, -1, 0, 1, 2]"
C03185,KEGG,{},,0,[0],[],,[0]
C03186,KEGG,{},,0,[0],[],,[0]
C03187,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1",3,"[21, 22, 23, 24, 25, 26]","[13.2, 12.22, 7.62, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03188,KEGG,"{u'e-': 444, u'C': 24, u'H': 33, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[6.12, 5.55, 4.91, 4.03, 3.55, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03189,KEGG,"{u'e-': 90, u'H': 7, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",1,"[6, 7, 8, 9]","[13.66, 6.53, 1.51]",OCC(O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03190,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7?,8-,10?/m0/s1",1,"[17, 18, 19, 20]","[7.42, 3.21, 1.77]",CC1(C)C2CCC1(C)[C@H](C2)OP(=O)([O-])OP(=O)(O)[O-],"[-3, -2, -1, 0]"
C03193,KEGG,{},,0,[0],[],,[0]
C03194,KEGG,"{u'e-': 42, u'H': 10, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1",1,"[9, 10]",[9.6],C[C@@H](O)C[NH3+],"[0, 1]"
C03195,KEGG,"{u'e-': 168, u'H': 35, u'C': 18, u'O': 3}","InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1",0,"[35, 36]",[4.95],CCCCCCCC[C@@H](O)CCCCCCCCC(=O)[O-],"[-1, 0]"
C03196,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1",0,"[6, 7, 8]","[4.16, 3.28]",O[C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C03197,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",0,"[7, 8]",[4.41],C[C@H](O)CC(=O)[O-],"[-1, 0]"
C03198,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1",2,"[5, 6, 7, 8]","[13.71, 9.48, 3.3]",O[C@H](C(=O)[O-])c1ccc(O)cc1,"[-3, -2, -1, 0]"
C03199,KEGG,"{u'e-': 222, u'H': 44, u'C': 23, u'O': 5}","InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1",0,[44],[],CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC,[0]
C03200,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.82, 13.41, 13.08, 12.76, 12.38, 11.96, 11.21]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C03201,KEGG,{},,0,[0],[],,[0]
C03203,KEGG,"{u'e-': 98, u'H': 7, u'C': 11, u'O': 3}","InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)",1,"[6, 7, 8]","[12.3, 2.7]",Oc1c(ccc2ccccc12)C(=O)[O-],"[-2, -1, 0]"
C03204,KEGG,"{u'e-': 246, u'H': 19, u'C': 20, u'O': 7, u'N': 7}","InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1",0,"[19, 20, 21, 22]","[4.04, 3.43, 2.89]",Nc1nc(=O)c2c(NCC(=N2)CN(C=O)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[nH]1,"[-2, -1, 0, 1]"
C03205,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",1,"[29, 30]",[13.86],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C03206,KEGG,"{u'e-': 232, u'H': 22, u'C': 22, u'O': 8, u'N': 2}","InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1",4,"[18, 19, 20, 21, 22, 23]","[13.37, 11.43, 8.18, 7.22, 1.56]",CN(C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-4, -3, -2, -1, 0, 1]"
C03207,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",0,[28],[],CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03209,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",2,"[8, 9, 10]","[10.07, 9.21]",Oc1ccccc1c1ccccc1O,"[-2, -1, 0]"
C03210,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)",1,"[9, 10, 11, 12]","[8.79, 3.23, 2.48]",CC([NH2+]C(C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03212,KEGG,"{u'e-': 84, u'H': 4, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",2,"[2, 3, 4, 5]","[12.55, 10.14, 3.23]",O=c1[nH]c(=O)c2nccnc2[nH]1,"[-2, -1, 0, 1]"
C03214,KEGG,"{u'e-': 62, u'H': 7, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)",2,"[5, 6, 7, 8]","[13.18, 7.25, 1.87]",CC(=O)C([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C03215,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1",2,"[9, 10, 11, 12]","[13.32, 12.08, 3.3]",OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(=O)[O-],"[-3, -2, -1, 0]"
C03217,KEGG,"{u'e-': 92, u'H': 6, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)",1,"[5, 6, 7, 8]","[12.47, 3.93, 3.02]",OC(C(=O)[O-])C(=O)CCC(=O)[O-],"[-3, -2, -1, 0]"
C03218,KEGG,"{u'e-': 156, u'H': 16, u'C': 11, u'O': 4, u'N': 6}","InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1",4,"[12, 13, 14, 15, 16]","[13.94, 12.56, 9.92, 9.24]",CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,"[-4, -3, -2, -1, 0]"
C03219,KEGG,"{u'e-': 48, u'H': 9, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+",1,"[8, 9, 10]","[11.19, 3.4]",CC(C)/C=N/O,"[-1, 0, 1]"
C03220,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-",0,[26],[],CC(=CCC/C(=C/CC/C(=C\CO)/C)/C)C,[0]
C03221,KEGG,"{u'e-': 500, u'C': 33, u'H': 52, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28?,32-/m1/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03223,KEGG,"{u'e-': 102, u'H': 4, u'C': 8, u'O': 6}","InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)",2,"[2, 3, 4, 5, 6]","[13.34, 9.78, 5.32, 1.68]",Oc1c(O)c(C(=O)[O-])c(cc1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03224,KEGG,"{u'e-': 164, u'C': 9, u'H': 8, u'O': 3, u'N': 1, u'Br': 2}","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",1,"[7, 8, 9, 10]","[9.44, 6.75, 0.36]",[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C03225,KEGG,"{u'e-': 140, u'H': 8, u'C': 9, u'O': 7, u'N': 3}","InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1",1,"[7, 8, 9, 10]","[9.42, 3.54, 0.35]",[NH3+][C@@H](Cc1cc(c([O-])c(c1)N(=O)=O)N(=O)=O)C(=O)[O-],"[-2, -1, 0, 1]"
C03226,KEGG,"{u'e-': 430, u'H': 79, u'C': 53, u'O': 4}","InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+",0,"[79, 80]",[5.81],COC1=C([O-])C(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C)C(=O)C1=O,"[-1, 0]"
C03227,KEGG,"{u'e-': 118, u'H': 12, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1",2,"[10, 11, 12, 13, 14]","[9.86, 8.9, 3.37, 0.99]",Nc1c(cccc1O)C(=O)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03228,KEGG,"{u'e-': 62, u'H': 10, u'C': 6, u'O': 2}","InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2",0,[10],[],OC1CCCC(=O)C1,[0]
C03230,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H",1,"[8, 9]",[12.96],OC(C=O)c1c[nH]c2ccccc12,"[-1, 0]"
C03231,KEGG,"{u'e-': 466, u'C': 27, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22?,26-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.18, 5.63, 4.95, 4.19, 3.65, 3.07, 1.89, 0.82]",C/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)/CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03232,KEGG,"{u'e-': 94, u'H': 2, u'C': 3, u'O': 7, u'P': 1}","InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)",0,"[2, 3, 4, 5]","[6.2, 2.77, 1.02]",[O-]C(=O)C(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03233,KEGG,"{u'e-': 102, u'H': 4, u'C': 8, u'O': 6}","InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)",2,"[2, 3, 4, 5, 6]","[12.87, 9.5, 5.55, 3.0]",Oc1c(O)cc(C(=O)[O-])c(c1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03235,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)",1,"[6, 7, 8]","[9.93, 3.26]",Oc1ccc(OCC(=O)[O-])cc1,"[-2, -1, 0]"
C03236,KEGG,{},,0,[0],[],,[0]
C03237,KEGG,"{u'e-': 454, u'C': 26, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21?,25-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCO,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03238,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03239,KEGG,"{u'e-': 78, u'H': 11, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)",1,"[10, 11, 12]","[10.01, 3.24]",[NH3+]CCCCC(=O)C(=O)[O-],"[-1, 0, 1]"
C03240,KEGG,"{u'e-': 212, u'H': 38, u'C': 21, u'O': 6}","InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1",0,[38],[],CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,[0]
C03241,KEGG,"{u'e-': 70, u'H': 10, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2",1,"[9, 10]",[12.33],OC1CCCCC(=O)O1,"[-1, 0]"
C03242,KEGG,"{u'e-': 170, u'H': 33, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",0,"[33, 34]",[4.89],CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-],"[-1, 0]"
C03243,KEGG,"{u'e-': 108, u'H': 8, u'C': 14, u'O': 2}",InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,0,[8],[],O=C1C(=O)c2ccccc2c2ccccc12,[0]
C03245,KEGG,{},,0,[0],[],,[0]
C03246,KEGG,"{u'e-': 330, u'C': 15, u'H': 20, u'O': 17, u'N': 5, u'P': 3}","InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",1,"[19, 20, 21, 22, 23, 24, 25]","[11.35, 5.79, 4.92, 3.26, 1.88, 0.66]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C03248,KEGG,"{u'e-': 58, u'C': 4, u'O': 4}","InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",0,"[0, 1, 2]","[2.39, 1.13]",[O-]C(=O)C#CC(=O)[O-],"[-2, -1, 0]"
C03251,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.09, 12.26, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)C=O,"[-4, -3, -2, -1, 0]"
C03254,KEGG,{},,0,[0],[],,[0]
C03256,KEGG,"{u'e-': 212, u'H': 30, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-",1,"[29, 30]",[10.22],[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1,"[0, 1]"
C03259,KEGG,{},,0,[0],[],,[0]
C03260,KEGG,{},,0,[0],[],,[0]
C03263,KEGG,"{u'e-': 352, u'H': 40, u'C': 36, u'O': 8, u'N': 4}","InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",0,"[40, 41, 42, 43, 44]","[5.01, 4.58, 4.23, 3.8]",Cc1c2Cc3c(C)c(CCC(=O)[O-])c(Cc4c(CCC(=O)[O-])c(C)c(Cc5c(CCC(=O)[O-])c(C)c(Cc([nH]2)c1CCC(=O)[O-])[nH]5)[nH]4)[nH]3,"[-4, -3, -2, -1, 0]"
C03264,KEGG,"{u'e-': 72, u'H': 11, u'C': 6, u'O': 3}","InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1",0,"[11, 12]",[4.26],CC(C)C[C@@H](O)C(=O)[O-],"[-1, 0]"
C03267,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1",2,"[9, 10, 11, 12, 13]","[13.4, 12.1, 5.9, 0.83]",OC[C@H]1O[C@@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C03268,KEGG,{},,0,[0],[],,[0]
C03269,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3+,4+,5-,6?/m1/s1",3,"[7, 8, 9, 10]","[13.57, 12.64, 11.29]",OC1O[C@H](C=O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C03272,KEGG,{},,0,[0],[],,[0]
C03273,KEGG,"{u'e-': 62, u'H': 7, u'C': 5, u'O': 3}","InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)",0,"[7, 8]",[4.33],[O-]C(=O)CCCC=O,"[-1, 0]"
C03274,KEGG,"{u'e-': 130, u'H': 14, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)",2,"[12, 13, 14, 15]","[13.93, 13.34, 1.89]",OCC(O)COP(=O)([O-])OCC(O)CO,"[-3, -2, -1, 0]"
C03277,KEGG,"{u'e-': 80, u'H': 5, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)",1,"[4, 5, 6, 7]","[11.8, 6.69, 2.69]",[O-]C(=O)C(=O)Cc1c[nH]cn1,"[-2, -1, 0, 1]"
C03280,KEGG,"{u'e-': 162, u'H': 11, u'C': 11, u'O': 7, u'N': 4}","InChI=1S/C11H12N4O7/c16-6-4(1-21-11(19)20)22-10(7(6)17)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,19,20)(H,12,13,18)/t4-,6-,7-,10-/m1/s1",3,"[8, 9, 10, 11, 12]","[13.98, 12.52, 11.61, 6.33]",O[C@@H]1[C@@H](COC(=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-4, -3, -2, -1, 0]"
C03281,KEGG,"{u'e-': 300, u'C': 18, u'H': 39, u'O': 14, u'N': 4, u'P': 1}","InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[12.91, 12.23, 9.8, 9.18, 8.65, 7.82, 6.12, 1.1]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03283,KEGG,"{u'e-': 64, u'H': 11, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",2,"[9, 10, 11, 12]","[10.25, 8.26, 2.55]",[NH3+]CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03284,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",1,"[8, 9, 10]","[10.32, 4.17]",C[C@@H](C[NH3+])C(=O)[O-],"[-1, 0, 1]"
C03287,KEGG,"{u'e-': 118, u'C': 5, u'H': 8, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1",1,"[7, 8, 9, 10, 11]","[9.51, 6.38, 1.98, 1.12]",[NH3+][C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03289,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3+,5+/m0/s1",2,"[5, 6, 7]","[13.9, 9.7]",OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])O,"[-3, -2, -1]"
C03290,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1",2,"[9, 10, 11, 12]","[13.91, 8.88, 2.16]",[NH3+][C@@H]([C@H](O)c1ccccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C03291,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1",2,"[7, 8, 9, 10, 11]","[13.95, 11.48, 6.5, 1.48]",OCC(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C03292,KEGG,"{u'e-': 188, u'C': 17, u'H': 23, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1",1,"[22, 23, 24, 25, 26, 27]","[9.86, 5.37, 4.51, 3.69, 1.85]",CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C03293,KEGG,"{u'e-': 242, u'C': 17, u'H': 17, u'O': 8, u'N': 6, u'P': 1}","InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1",2,"[15, 16, 17, 18, 19, 20]","[13.98, 12.46, 5.0, 3.31, 1.74]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])Nc4ccccc4C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C03294,KEGG,{},,0,[0],[],,[0]
C03296,KEGG,"{u'e-': 146, u'H': 17, u'C': 10, u'O': 5, u'N': 4}","InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1",1,"[16, 17, 18, 19, 20, 21]","[12.16, 5.81, 4.06, 3.32, 1.22]",NC(=[NH2+])NCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C03297,KEGG,{},,0,[0],[],,[0]
C03298,KEGG,"{u'e-': 90, u'H': 11, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",2,"[9, 10, 11, 12, 13]","[12.94, 10.24, 6.7, 1.55]",C[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03299,KEGG,"{u'e-': 174, u'H': 33, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1",0,"[33, 34]",[4.22],CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"[0, 1]"
C03300,KEGG,"{u'e-': 186, u'H': 21, u'C': 15, u'O': 5, u'N': 5}","InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2+/t9-,11+,12-,15-/m1/s1",2,"[19, 20, 21, 22, 23]","[13.4, 12.25, 5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C03302,KEGG,{},,0,[0],[],,[0]
C03303,KEGG,{},,0,[0],[],,[0]
C03305,KEGG,"{u'e-': 128, u'H': 17, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H16N2O/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18)",1,"[16, 17, 18]","[9.71, 3.35]",O=C(Nc1cc2ccccc2cc1)C1CCC[NH2+]1,"[0, 1, 2]"
C03306,KEGG,{},,0,[0],[],,[0]
C03309,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1",2,"[23, 24, 25]","[12.05, 9.28]",COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[-1, 0, 1]"
C03311,KEGG,"{u'e-': 64, u'H': 5, u'C': 6, u'S': 1, u'N': 1}","InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2",1,"[4, 5]",[12.3],N#CCc1cccs1,"[-1, 0]"
C03312,KEGG,"{u'e-': 196, u'C': 10, u'H': 11, u'O': 10, u'N': 4, u'P': 1}","InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1",4,"[7, 8, 9, 10, 11, 12, 13]","[13.73, 12.52, 11.67, 10.82, 6.25, 1.22]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C03313,KEGG,"{u'e-': 250, u'H': 48, u'C': 31, u'O': 2}","InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1",2,"[46, 47, 48]","[11.3, 9.38]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=CCc1c(O)c2ccccc2c(O)c1C)C,"[-2, -1, 0]"
C03314,KEGG,"{u'e-': 100, u'H': 3, u'C': 6, u'O': 4, u'N': 4}","InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)",1,"[2, 3, 4, 5]","[12.15, 4.87, 3.19]",[O-]C(=O)c1nc2c([nH]1)[nH]c(=O)[nH]c2=O,"[-2, -1, 0, 1]"
C03315,KEGG,{},,0,[0],[],,[0]
C03317,KEGG,{},,0,[0],[],,[0]
C03318,KEGG,{},,0,[0],[],,[0]
C03319,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1",3,"[21, 22, 23, 24, 25, 26]","[13.2, 12.22, 7.62, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03323,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.81, 13.38, 12.74, 12.01, 10.26]",OC[C@H]1O[C@](O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03325,KEGG,"{u'e-': 164, u'H': 24, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14?,15?,16?/m0/s1",1,"[23, 24]",[8.84],C[NH+]1C2CC(O)C1C[C@H](C2)OC(=O)C(CO)c1ccccc1,"[0, 1]"
C03326,KEGG,"{u'e-': 200, u'H': 27, u'C': 16, u'O': 6, u'N': 4}","InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10-,13+/m1/s1",0,"[27, 28, 29, 30, 31, 32, 33, 34, 35]","[6.71, 6.01, 4.81, 4.28, 3.8, 3.28, 2.25, 0.42]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C03328,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1",1,"[9, 10, 11, 12]","[13.91, 5.57, 3.63]",CCC[C@@](O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C03329,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1",0,"[21, 22]",[5.47],COc1c(OC)c2c(C[C@@H]3N(CCc4cc5c(OCO5)cc34)C2)cc1,"[0, 1]"
C03330,KEGG,{},,0,[0],[],,[0]
C03336,KEGG,{},,0,[0],[],,[0]
C03338,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'O': 3}","InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3",2,"[6, 7, 8]","[11.1, 9.57]",Cc1cc(O)cc(O)c1O,"[-2, -1, 0]"
C03339,KEGG,"{u'e-': 136, u'H': 3, u'C': 3, u'O': 10, u'P': 2}","InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)",0,"[3, 4, 5, 6, 7, 8]","[6.41, 5.66, 3.52, 1.25, 0.48]",[O-]C(=O)C(COP(=O)([O-])[O-])OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C03340,KEGG,"{u'e-': 88, u'H': 5, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1",0,"[5, 6, 7]","[3.92, 3.17]",[O-]C(=O)[C@@H]1CC=CC(=N1)C(=O)[O-],"[-2, -1, 0]"
C03341,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1",1,"[8, 9, 10]","[8.98, 2.11]",CC(=O)C[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C03342,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)",2,"[7, 8, 9, 10]","[13.58, 11.71, 2.67]",OCC(O)C(O)C(O)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C03343,KEGG,"{u'e-': 150, u'H': 21, u'C': 16, u'O': 4}","InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",0,"[21, 22]",[3.08],CCCCC(CC)COC(=O)c1ccccc1C(=O)[O-],"[-1, 0]"
C03344,KEGG,"{u'e-': 452, u'C': 26, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C03345,KEGG,"{u'e-': 444, u'C': 26, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.48, 5.82, 5.02, 4.3, 3.63, 3.04, 1.89, 0.82]",C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03347,KEGG,"{u'e-': 128, u'C': 9, u'Cl': 2, u'H': 8, u'O': 3, u'N': 1}","InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",1,"[7, 8, 9, 10]","[9.44, 6.45, 1.27]",[NH3+][C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C03348,KEGG,"{u'e-': 80, u'H': 12, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m0/s1",2,"[10, 11, 12]","[13.87, 11.43]",C[C@@H]1O[C@@H](O)[C@@H](O)C[C@@H]1O,"[-2, -1, 0]"
C03349,KEGG,"{u'e-': 74, u'C': 3, u'H': 9, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",1,"[8, 9]",[10.19],[NH3+]CCCS(=O)(=O)[O-],"[-1, 0]"
C03351,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2",1,"[7, 8]",[9.38],OCc1cc(O)ccc1,"[-1, 0]"
C03352,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3",0,[10],[],COc1cccc(CO)c1,[0]
C03354,KEGG,"{u'e-': 58, u'H': 12, u'C': 4, u'S': 1, u'N': 1}","InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3",1,"[11, 12]",[10.18],CSCCC[NH3+],"[0, 1]"
C03356,KEGG,"{u'e-': 112, u'H': 6, u'C': 4, u'O': 8, u'P': 1}","InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1",1,"[5, 6, 7, 8, 9]","[13.23, 6.12, 3.46, 0.96]",OC[C@@H](OP(=O)([O-])[O-])[C@@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03357,KEGG,"{u'e-': 468, u'C': 27, u'H': 41, u'O': 18, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22?,26-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.38, 5.91, 5.48, 4.87, 3.79, 3.12, 1.9, 0.82]",CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03359,KEGG,"{u'e-': 74, u'H': 7, u'C': 7, u'O': 1, u'Cl': 1}","InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",1,"[6, 7]",[9.33],Cc1c(O)ccc(Cl)c1,"[-1, 0]"
C03360,KEGG,"{u'e-': 112, u'C': 6, u'H': 4, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)",0,"[4, 5, 6]","[6.74, 1.78]",[O-]P(=O)([O-])Oc1ccc(cc1)N(=O)=O,"[-2, -1, 0]"
C03361,KEGG,{},,0,[0],[],,[0]
C03363,KEGG,{},,0,[0],[],,[0]
C03365,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C03366,KEGG,"{u'e-': 128, u'C': 6, u'H': 14, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[10.17, 9.41, 6.66, 2.35, 1.43]",[NH3+]C[C@@H](CC[C@H]([NH3+])C(=O)[O-])OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C03367,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.81, 13.39, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C03368,KEGG,"{u'e-': 322, u'C': 20, u'H': 39, u'O': 16, u'N': 3, u'P': 1}","InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18-,19?,20?/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[13.81, 12.97, 11.42, 9.86, 8.95, 8.01, 6.52, 1.51]",C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])COP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]4O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03371,KEGG,{},,0,[0],[],,[0]
C03372,KEGG,{},,0,[0],[],,[0]
C03373,KEGG,"{u'e-': 154, u'C': 8, u'H': 13, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[13.98, 12.46, 7.92, 6.24, 1.22]",Nc1c[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C03374,KEGG,"{u'e-': 402, u'H': 42, u'C': 39, u'O': 12, u'N': 4}","InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48]","[12.35, 6.32, 5.69, 4.62, 4.14, 3.7, 3.1]",CC1=C(C=C)C(=Cc2c(C)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c(Cc3c(CCC(=O)[O-])c(C)c([nH]3)C=C3NC(=O)C(=C3C)C=C)[nH]2)NC1=O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C03375,KEGG,"{u'e-': 74, u'H': 20, u'C': 6, u'N': 3}","InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",3,"[17, 18, 19, 20]","[10.85, 9.54, 7.37]",[NH3+]CCC[NH2+]CCC[NH3+],"[0, 1, 2, 3]"
C03378,KEGG,{},,0,[0],[],,[0]
C03383,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1",3,"[7, 8, 9, 10]","[13.93, 13.17, 11.62]",OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C03384,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@H]1OC(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C03387,KEGG,"{u'e-': 92, u'H': 8, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3+,4-,5-/m0/s1",3,"[5, 6, 7, 8]","[12.8, 11.76, 10.62]",O[C@H]1[C@H](O)[C@@H](OC(=O)[C@H]1O)C=O,"[-3, -2, -1, 0]"
C03391,KEGG,{},,0,[0],[],,[0]
C03392,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'S': 1, u'O': 2}","InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1",0,"[8, 9]",[2.62],C[S+](C)CC(=O)[O-],"[0, 1]"
C03393,KEGG,"{u'e-': 112, u'H': 6, u'C': 4, u'O': 8, u'P': 1}","InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1",1,"[5, 6, 7, 8, 9]","[13.04, 6.62, 3.47, 1.47]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03394,KEGG,"{u'e-': 104, u'H': 7, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1",1,"[6, 7, 8, 9]","[12.52, 6.21, 1.18]",OC[C@H](O)C(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03395,KEGG,{},,0,[0],[],,[0]
C03400,KEGG,{},,0,[0],[],,[0]
C03401,KEGG,"{u'e-': 56, u'H': 8, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",1,"[7, 8, 9, 10]","[9.57, 6.59, 2.1]",N[C@@H](C[NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03402,KEGG,{},,0,[0],[],,[0]
C03404,KEGG,"{u'e-': 104, u'H': 14, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",1,"[13, 14, 15]","[9.51, 6.99]",COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1,"[0, 1, 2]"
C03405,KEGG,{},,0,[0],[],,[0]
C03406,KEGG,"{u'e-': 154, u'H': 17, u'C': 10, u'O': 6, u'N': 4}","InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",2,"[15, 16, 17, 18, 19, 20]","[12.39, 9.13, 5.11, 3.23, 2.14]",[NH3+][C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C03408,KEGG,"{u'e-': 124, u'H': 12, u'C': 8, u'O': 7, u'N': 1}","InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4-,5-,6+,8-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[13.06, 11.73, 5.62, 3.34, 1.22]",CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C03409,KEGG,"{u'e-': 84, u'H': 7, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1",1,"[6, 7, 8, 9]","[10.89, 5.14, 2.36]",NC=[NH+][C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03410,KEGG,"{u'e-': 172, u'H': 18, u'C': 11, u'O': 10, u'N': 1}","InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5?,7+,8-,9+,11?/m0/s1",2,"[16, 17, 18, 19, 20, 21]","[12.91, 11.12, 3.81, 2.85, 1.19]",OCC(O)[C@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C03411,KEGG,"{u'e-': 156, u'H': 18, u'C': 10, u'O': 8, u'N': 2}","InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/t3-,4+,6+,7-,8+,9+/m0/s1",3,"[15, 16, 17, 18, 19, 20]","[13.35, 12.47, 9.61, 4.88, 1.6]",[NH3+][C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C03412,KEGG,{},,0,[0],[],,[0]
C03413,KEGG,"{u'e-': 158, u'H': 32, u'C': 14, u'O': 2, u'N': 4}","InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)",3,"[29, 30, 31, 32, 33, 34, 35]","[10.95, 10.34, 7.28, 6.69, 5.27, 4.67]",CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C,"[-1, 0, 1, 2, 3, 4, 5]"
C03414,KEGG,"{u'e-': 152, u'H': 12, u'C': 14, u'O': 5, u'N': 2}","InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",0,"[12, 13, 14, 15, 16]","[5.45, 4.22, 3.53, 0.87]",[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03415,KEGG,"{u'e-': 124, u'H': 15, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1",1,"[14, 15, 16, 17, 18, 19]","[10.21, 5.88, 4.08, 3.34, 1.22]",[NH3+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C03416,KEGG,"{u'e-': 156, u'H': 17, u'C': 12, u'O': 4, u'N': 5}","InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1",2,"[15, 16, 17, 18]","[13.89, 12.45, 4.8]",CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C03417,KEGG,"{u'e-': 116, u'H': 13, u'C': 6, u'O': 4, u'N': 5}","InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1",2,"[11, 12, 13, 14, 15]","[10.09, 9.16, 6.24, 1.83]",[NH3+][C@@H](CCCNC(=N)NN(=O)=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03418,KEGG,{},,0,[0],[],,[0]
C03419,KEGG,{},,0,[0],[],,[0]
C03422,KEGG,{},,0,[0],[],,[0]
C03423,KEGG,"{u'e-': 202, u'H': 23, u'C': 16, u'O': 6, u'N': 5}","InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1",2,"[21, 22, 23, 24, 25]","[13.2, 12.21, 5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C03425,KEGG,"{u'e-': 166, u'H': 36, u'C': 19, u'O': 2}","InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-",0,[36],[],CCCCCCCC/C=C\CCCCCCCC(=O)OC,[0]
C03427,KEGG,"{u'e-': 394, u'H': 66, u'C': 40, u'O': 7, u'P': 2}","InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1",1,"[65, 66, 67, 68]","[7.42, 3.22, 1.78]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@@H](COP(=O)([O-])OP(=O)(O)[O-])[C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C03428,KEGG,"{u'e-': 318, u'H': 50, u'C': 30, u'O': 7, u'P': 2}","InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1",1,"[49, 50, 51, 52]","[7.42, 3.22, 1.78]",CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@@H](COP(=O)([O-])OP(=O)(O)[O-])[C@]1(C)CC/C=C(\C)/CCC=C(C)C)/C)/C)C,"[-3, -2, -1, 0]"
C03429,KEGG,{},,0,[0],[],,[0]
C03431,KEGG,"{u'e-': 202, u'C': 14, u'H': 19, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1",3,"[16, 17, 18, 19, 20]","[12.56, 11.76, 9.32, 1.82]",[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03433,KEGG,"{u'e-': 136, u'C': 6, u'H': 15, u'O': 7, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1",4,"[11, 12, 13, 14, 15, 16, 17]","[13.83, 12.92, 9.31, 7.55, 6.2, 1.19]",[NH3+][C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C03434,KEGG,"{u'e-': 122, u'H': 1, u'C': 6, u'O': 2, u'Cl': 4}",InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H,1,"[0, 1, 2]","[7.31, 5.58]",Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl,"[-2, -1, 0]"
C03437,KEGG,{},,0,[0],[],,[0]
C03438,KEGG,{},,0,[0],[],,[0]
C03440,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1",1,"[8, 9, 10]","[10.62, 1.64]",O[C@H]1C[NH2+][C@H](C1)C(=O)[O-],"[-1, 0, 1]"
C03442,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14+,16+/m0/s1",3,"[21, 22, 23, 24, 25, 26]","[13.1, 11.78, 7.62, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO,"[-5, -4, -3, -2, -1, 0]"
C03444,KEGG,"{u'e-': 63, u'H': 4, u'C': 7, u'O': 2}","InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1",0,"[4, 5]",[4.21],[O-]C(=O)c1cc[c]cc1,"[-1, 0]"
C03446,KEGG,{},,0,[0],[],,[0]
C03448,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3",0,[16],[],CC1(C)C2CC(=O)C1(C)CC2O,[0]
C03450,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)",1,"[10, 11, 12]","[8.96, 1.9]",[NH3+]C(CC(=O)c1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C03451,KEGG,"{u'e-': 200, u'C': 13, u'H': 20, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.31, 9.54, 5.56, 3.86, 3.14, 1.84, 1.27]",C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C03453,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 5}","InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-",0,"[4, 5, 6]","[4.08, 2.77]",[O-]C(=O)CC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C03454,KEGG,{},,0,[0],[],,[0]
C03455,KEGG,"{u'e-': 292, u'H': 60, u'C': 36, u'O': 2}","InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+",0,[60],[],CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C03456,KEGG,{},,0,[0],[],,[0]
C03457,KEGG,{},,0,[0],[],,[0]
C03458,KEGG,"{u'e-': 66, u'H': 5, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)",2,"[3, 4, 5]","[13.16, 9.43]",Oc1ccc(O)c(=O)[nH]1,"[-2, -1, 0]"
C03459,KEGG,"{u'e-': 76, u'H': 2, u'C': 4, u'O': 6}","InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)",2,"[0, 1, 2, 3, 4]","[12.84, 12.58, 3.03, 2.12]",OC(C(=O)[O-])C(=O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C03460,KEGG,"{u'e-': 436, u'C': 25, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[6.45, 5.81, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03461,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+",0,[24],[],CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C,[0]
C03462,KEGG,"{u'e-': 480, u'C': 31, u'H': 53, u'O': 18, u'N': 12, u'P': 1}","InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21?,22-,23?,26+,27?,28?,31+/m0/s1",4,"[49, 50, 51, 52, 53, 54, 55]","[11.9, 11.4, 10.88, 8.4, 4.99, 1.79]",C[NH2+][C@@H]1C(OC2C(OC3[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]3NC(=[NH2+])N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-2, -1, 0, 1, 2, 3, 4]"
C03463,KEGG,{},,0,[0],[],,[0]
C03465,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",0,"[9, 10]",[3.52],CCC(C)C(=O)C(=O)[O-],"[-1, 0]"
C03466,KEGG,"{u'e-': 444, u'C': 26, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.47, 5.82, 5.02, 4.3, 3.63, 3.04, 1.89, 0.82]",CC(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03467,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)",0,"[9, 10]",[4.37],CC(C)C(=O)CC(=O)[O-],"[-1, 0]"
C03470,KEGG,"{u'e-': 282, u'H': 35, u'C': 27, u'O': 9, u'N': 2}","InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1",3,"[32, 33, 34, 35]","[13.2, 12.21, 9.28]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[-2, -1, 0, 1]"
C03473,KEGG,"{u'e-': 74, u'H': 12, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3",2,"[10, 11, 12]","[10.06, 9.16]",CC([NH3+])c1ccc(O)cc1,"[-1, 0, 1]"
C03474,KEGG,"{u'e-': 98, u'H': 6, u'C': 9, u'O': 3, u'N': 2}",InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,0,[6],[],O=N(=O)c1ccn(=O)c2ccccc12,[0]
C03475,KEGG,{},,0,[0],[],,[0]
C03476,KEGG,"{u'e-': 220, u'H': 14, u'C': 20, u'O': 8, u'N': 3}","InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)",3,"[11, 12, 13, 14, 15, 16, 17]","[11.6, 8.46, 7.86, 5.14, 1.47, 0.86]",[NH3+]C(CC(=O)c1c2Nc3c(Oc2ccc1)cc(O)c1nc(cc(O)c31)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C03479,KEGG,"{u'e-': 248, u'H': 21, u'C': 20, u'O': 7, u'N': 7}","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)",0,"[21, 22, 23, 24, 25]","[4.32, 3.62, 3.03, 1.04]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])N2C=O)[nH]1,"[-2, -1, 0, 1, 2]"
C03483,KEGG,"{u'e-': 300, u'C': 10, u'H': 13, u'O': 16, u'N': 5, u'P': 4}","InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",1,"[12, 13, 14, 15, 16, 17, 18]","[7.42, 5.0, 3.33, 2.72, 1.7, 0.59]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C03485,KEGG,"{u'e-': 58, u'H': 8, u'C': 7, u'O': 1}","InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",0,[8],[],OCc1ccccc1,[0]
C03486,KEGG,"{u'e-': 240, u'C': 12, u'H': 21, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[12.57, 10.04, 5.92, 3.33, 2.54, 1.76]",C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,"[-3, -2, -1, 0, 1, 2, 3]"
C03491,KEGG,{},,0,[0],[],,[0]
C03492,KEGG,"{u'e-': 158, u'C': 9, u'H': 15, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1",1,"[14, 15, 16, 17, 18, 19, 20]","[13.9, 6.9, 5.09, 4.48, 2.41, 1.6]",CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C03493,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1",2,"[7, 8, 9, 10]","[9.59, 8.75, 1.74]",[NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1,"[-2, -1, 0, 1]"
C03494,KEGG,"{u'e-': 106, u'H': 9, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1",1,"[8, 9, 10, 11]","[13.06, 6.52, 1.49]",OC[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03495,KEGG,"{u'e-': 168, u'C': 10, u'H': 14, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",1,"[13, 14, 15, 16, 17, 18]","[13.99, 6.5, 5.78, 2.6, 1.21]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)nc1N,"[-3, -2, -1, 0, 1, 2]"
C03497,KEGG,{},,0,[0],[],,[0]
C03498,KEGG,{},,0,[0],[],,[0]
C03499,KEGG,"{u'e-': 72, u'H': 12, u'C': 6, u'O': 3}","InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1",0,[12],[],CCOC(=O)C[C@@H](C)O,[0]
C03500,KEGG,"{u'e-': 70, u'H': 10, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",1,"[9, 10]",[9.93],CCOC(=O)CC(=O)C,"[-1, 0]"
C03502,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1",2,"[18, 19, 20]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C03503,KEGG,"{u'e-': 202, u'H': 18, u'C': 20, u'O': 8}","InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1",2,"[16, 17, 18]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2ccccc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C03505,KEGG,"{u'e-': 80, u'H': 5, u'C': 3, u'O': 5, u'P': 1}","InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)",0,"[5, 6, 7]","[6.28, 1.25]",CC(=O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C03506,KEGG,"{u'e-': 150, u'C': 11, u'H': 12, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1",1,"[11, 12, 13, 14]","[13.1, 6.51, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)c1c[nH]c2ccccc12,"[-3, -2, -1, 0]"
C03508,KEGG,"{u'e-': 62, u'H': 7, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1",2,"[5, 6, 7, 8]","[13.18, 7.25, 1.87]",CC(=O)[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C03509,KEGG,"{u'e-': 122, u'H': 11, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.78, 12.77, 6.52, 1.49]",OC[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C03510,KEGG,"{u'e-': 96, u'C': 5, u'H': 12, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1",1,"[11, 12, 13, 14]","[9.09, 3.22, 1.89]",CS(=N)(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03511,KEGG,{},,0,[0],[],,[0]
C03512,KEGG,{},,0,[0],[],,[0]
C03514,KEGG,"{u'e-': 250, u'H': 30, u'C': 26, u'O': 8}","InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",0,[30],[],CC1(C)O[C@H]2CC(=O)OC[C@]32[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1cocc1,[0]
C03515,KEGG,"{u'e-': 240, u'H': 17, u'C': 21, u'O': 12}","InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",5,"[12, 13, 14, 15, 16, 17, 18]","[13.31, 12.46, 11.89, 8.72, 7.3, 2.74]",O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O)cc2)O[C@@H]([C@H]1O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C03516,KEGG,"{u'e-': 298, u'H': 32, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;",0,"[32, 33, 34, 35, 36]","[4.94, 4.4, 3.99, 3.52]",CC1=C(CCC(=O)[O-])C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3C)CCC(=O)[O-])c(C=C)c1C,"[-2, -1, 0, 1, 2]"
C03517,KEGG,{},,0,[0],[],,[0]
C03518,KEGG,{},,0,[0],[],,[0]
C03519,KEGG,"{u'e-': 110, u'H': 12, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",0,"[12, 13, 14, 15]","[6.19, 4.07, 1.42]",CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1, 2]"
C03521,KEGG,"{u'e-': 126, u'H': 15, u'C': 8, u'O': 7, u'N': 1}","InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5+,6-,7-,8+/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 3.74, 0.51]",OC[C@H]1O[C@H](O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C03522,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",0,"[8, 9, 10]","[4.8, 3.09]",CNc1ccc(cc1)C(=O)[O-],"[-1, 0, 1]"
C03523,KEGG,{},,0,[0],[],,[0]
C03524,KEGG,"{u'e-': 266, u'H': 45, u'C': 21, u'O': 8, u'N': 5}","InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1",6,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.27, 12.59, 9.96, 9.46, 8.96, 7.86, 5.94, 2.57]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3NC(=O)C)[C@@H]2O)OC[C@]1(C)O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C03525,KEGG,"{u'e-': 164, u'H': 19, u'C': 11, u'O': 9, u'N': 1}","InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6?,7+,8-,9+,11?/m0/s1",3,"[16, 17, 18, 19, 20]","[12.89, 11.11, 8.25, 2.54]",CC(=O)OCC(O)[C@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1[NH3+])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03526,KEGG,{},,0,[0],[],,[0]
C03527,KEGG,"{u'e-': 108, u'H': 22, u'C': 13, u'O': 1}","InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3",0,[22],[],CC(=O)CCC1=C(C)CCCC1(C)C,[0]
C03529,KEGG,{},,0,[0],[],,[0]
C03530,KEGG,{},,0,[0],[],,[0]
C03531,KEGG,{},,0,[0],[],,[0]
C03535,KEGG,{},,0,[0],[],,[0]
C03536,KEGG,"{u'e-': 152, u'C': 9, u'H': 12, u'O': 7, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,5-9,12-13H,4H2,(H-,14,15,16)/p+1/t6-,7-,8-,9-/m1/s1",2,"[10, 11, 12, 13, 14]","[13.71, 11.72, 6.24, 1.21]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])[n+]1cccnc1,"[-3, -2, -1, 0, 1]"
C03537,KEGG,"{u'e-': 64, u'C': 4, u'H': 10, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3",1,"[9, 10]",[8.85],CC(=O)SCC[NH3+],"[0, 1]"
C03539,KEGG,"{u'e-': 142, u'C': 9, u'H': 17, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1",3,"[14, 15, 16, 17, 18]","[12.94, 11.32, 9.5, 1.8]",[NH3+][C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03541,KEGG,"{u'e-': 302, u'H': 27, u'C': 24, u'O': 9, u'N': 8}","InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)",0,"[27, 28, 29, 30, 31, 32]","[6.99, 5.53, 4.0, 3.39, 2.81]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])N2)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C03543,KEGG,"{u'e-': 508, u'H': 90, u'C': 55, u'O': 7, u'P': 2}","InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)",1,"[89, 90, 91, 92]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C03544,KEGG,{},,0,[0],[],,[0]
C03546,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1",3,"[8, 9, 10, 11, 12, 13]","[13.73, 13.01, 12.37, 6.19, 1.16]",O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03547,KEGG,"{u'e-': 40, u'H': 3, u'C': 2, u'O': 3}","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",0,"[3, 4]",[3.53],OCC(=O)[O-],"[-1, 0]"
C03548,KEGG,"{u'e-': 68, u'H': 2, u'C': 4, u'O': 5}","InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1",0,"[2, 3, 4]","[4.7, 2.6]",[O-]C(=O)[C@@H]1O[C@H]1C(=O)[O-],"[-2, -1, 0]"
C03557,KEGG,"{u'e-': 66, u'C': 2, u'H': 8, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",2,"[6, 7, 8, 9]","[10.43, 8.07, 1.53]",[NH3+]CCP(=O)(O)[O-],"[-2, -1, 0, 1]"
C03561,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C03564,KEGG,"{u'e-': 60, u'H': 7, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)",0,"[7, 8, 9]","[3.93, 1.72]",[O-]C(=O)C1=[NH+]CCC1,"[0, 1, 2]"
C03565,KEGG,{},,0,[0],[],,[0]
C03566,KEGG,{},,0,[0],[],,[0]
C03567,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2",3,"[9, 10, 11, 12]","[10.58, 9.1, 7.76]",Oc1cc(O)c(cc1)C1COc2c(ccc(O)c2)C1=O,"[-3, -2, -1, 0]"
C03568,KEGG,"{u'e-': 260, u'C': 10, u'H': 11, u'O': 13, u'N': 5, u'P': 2, u'S': 1}","InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13, 14, 15]","[13.02, 5.79, 4.92, 2.64, 0.68]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-5, -4, -3, -2, -1, 0]"
C03569,KEGG,"{u'e-': 106, u'H': 10, u'C': 12, u'O': 3}","InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H",3,"[7, 8, 9, 10]","[12.58, 9.77, 8.89]",Oc1cccc(c1O)c1ccccc1O,"[-3, -2, -1, 0]"
C03570,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[12.97, 11.73, 8.23]",[NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C03571,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)",1,"[10, 11, 12]","[9.78, 2.68]",CCC(C)([NH3+])C(=O)[O-],"[-1, 0, 1]"
C03572,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+",0,"[3, 4, 5]","[4.1, 3.18]",[O-]C(=O)/C=C\C=C(\Cl)/C(=O)[O-],"[-2, -1, 0]"
C03573,KEGG,{},,0,[0],[],,[0]
C03574,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)",0,"[7, 8, 9]","[3.63, 0.01]",O=CNc1ccccc1C=O,"[0, 1, 2]"
C03575,KEGG,"{u'I': 1, u'H': 7, u'C': 7, u'e-': 110, u'O': 1}","InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3",0,[7],[],COc1ccccc1I,[0]
C03576,KEGG,"{u'e-': 74, u'H': 5, u'C': 2, u'S': 2, u'O': 3}","InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",1,"[4, 5]",[10.12],[O-]S(=O)(=O)CCS,"[-2, -1]"
C03577,KEGG,"{u'e-': 246, u'C': 23, u'H': 36, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1",1,"[35, 36, 37, 38]","[9.13, 4.46, 2.39]",[NH3+][C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCCO)[C@@H](O)CCCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03578,KEGG,{},,0,[0],[],,[0]
C03579,KEGG,"{u'e-': 194, u'H': 23, u'C': 19, u'O': 7}","InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",1,"[22, 23, 24]","[13.4, 4.11]",C[C@]12[C@H]3[C@H](C(=O)[O-])[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O,"[-2, -1, 0]"
C03580,KEGG,"{u'e-': 348, u'C': 24, u'H': 37, u'O': 13, u'N': 7, u'P': 1}","InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23?,24+/m1/s1",4,"[33, 34, 35, 36, 37, 38, 39]","[12.6, 9.73, 8.63, 7.23, 4.99, 1.79]",C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)C(O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1, 2, 3]"
C03582,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",3,"[9, 10, 11, 12]","[10.64, 9.63, 8.99]",Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,"[-3, -2, -1, 0]"
C03584,KEGG,"{u'e-': 104, u'H': 9, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1",2,"[7, 8, 9, 10]","[8.55, 7.63, 1.74]",[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-],"[-2, -1, 0, 1]"
C03585,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+",0,"[3, 4, 5]","[4.23, 3.47]",[O-]C(=O)/C=C\C(=C/C(=O)[O-])\Cl,"[-2, -1, 0]"
C03586,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)",0,"[5, 6]",[3.8],[O-]C(=O)CC1=CCC(=O)O1,"[-1, 0]"
C03587,KEGG,{},,0,[0],[],,[0]
C03588,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1",2,"[28, 29, 30]","[13.9, 12.58]",C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C03589,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)",0,"[7, 8]",[3.11],CC(O)CC(=O)C(=O)[O-],"[-1, 0]"
C03590,KEGG,"{u'e-': 86, u'H': 5, u'C': 8, u'O': 4}","InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)",1,"[4, 5, 6]","[7.88, 2.31]",Oc1ccc(cc1)C(=O)C(=O)[O-],"[-2, -1, 0]"
C03591,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 2, u'Cl': 1}","InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3",2,"[5, 6, 7]","[12.37, 8.9]",Cc1cc(Cl)cc(O)c1O,"[-2, -1, 0]"
C03592,KEGG,"{u'e-': 128, u'H': 15, u'C': 10, u'O': 4, u'N': 3}","InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",1,"[14, 15, 16, 17]","[13.9, 6.0, 2.48]",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,"[-1, 0, 1, 2]"
C03594,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03595,KEGG,"{u'e-': 560, u'C': 41, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36?,40-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03597,KEGG,{},,0,[0],[],,[0]
C03598,KEGG,"{u'e-': 278, u'C': 15, u'H': 23, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 13.27, 12.49, 5.92, 3.26, 2.51, 1.67]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C03599,KEGG,"{u'e-': 278, u'C': 15, u'H': 23, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 13.27, 12.49, 5.92, 3.26, 2.51, 1.67]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C03600,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",0,"[5, 6, 7, 8]","[5.11, 3.55, 2.84]",[O-]C(=O)COC(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C03601,KEGG,"{u'e-': 188, u'C': 13, u'Cl': 2, u'H': 14, u'O': 6, u'N': 2}","InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1",1,"[13, 14, 15, 16]","[13.64, 2.09, 0.03]",CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O,"[-1, 0, 1, 2]"
C03604,KEGG,"{u'e-': 104, u'H': 7, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1",2,"[5, 6, 7, 8, 9]","[13.91, 12.55, 6.41, 1.38]",OCC(=O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C03606,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-1-14-5(9)6(10,4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5?,6-/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.35, 12.27, 10.91, 6.5, 1.48]",O[C@@H]1COC(O)[C@@](O)(COP(=O)([O-])[O-])[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03607,KEGG,{},,0,[0],[],,[0]
C03611,KEGG,{},,0,[0],[],,[0]
C03614,KEGG,"{u'e-': 300, u'C': 10, u'H': 12, u'O': 17, u'N': 4, u'P': 4}","InChI=1S/C10H16N4O17P4/c15-6-4(28-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16]","[11.67, 7.42, 3.34, 2.72, 1.7, 0.66]",O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C03617,KEGG,{},,0,[0],[],,[0]
C03618,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1",1,"[7, 8, 9, 10]","[9.68, 5.22, 1.87]",C[C@@H]([C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03619,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1",2,"[12, 13, 14]","[13.2, 12.21]",CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C03620,KEGG,{},,0,[0],[],,[0]
C03621,KEGG,"{u'e-': 120, u'H': 13, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3",1,"[12, 13, 14]","[12.54, 3.83]",CC(=O)ONc1ccc(cc1)c1ccccc1,"[-1, 0, 1]"
C03622,KEGG,"{u'e-': 98, u'H': 11, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H",0,"[11, 12]",[5.05],ONc1ccc(cc1)c1ccccc1,"[0, 1]"
C03623,KEGG,"{u'e-': 84, u'H': 8, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)",0,"[8, 9, 10, 11]","[6.47, 4.2, 2.89]",CNC(=O)CCC(=O)C(=O)[O-],"[-1, 0, 1, 2]"
C03624,KEGG,"{u'e-': 120, u'C': 3, u'H': 8, u'O': 5, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)",1,"[7, 8, 9, 10]","[11.51, 3.72, 1.82]",[O-]S(=O)CCNC(=[NH2+])NP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C03625,KEGG,{},,0,[0],[],,[0]
C03626,KEGG,"{u'e-': 110, u'H': 19, u'C': 8, u'O': 2, u'N': 4}","InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",2,"[17, 18, 19, 20]","[12.81, 9.12, 2.54]",CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03629,KEGG,"{u'e-': 58, u'H': 2, u'P': 1, u'O': 4, u'N': 1}","InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)",0,"[2, 3, 4, 5]","[6.79, 4.15, 0.58]",NOP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C03630,KEGG,"{u'e-': 236, u'H': 37, u'C': 21, u'O': 7, u'P': 1}","InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-",0,"[37, 38, 39]","[6.22, 1.19]",CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C03631,KEGG,{},,0,[0],[],,[0]
C03632,KEGG,{},,0,[0],[],,[0]
C03633,KEGG,{},,0,[0],[],,[0]
C03634,KEGG,"{u'e-': 272, u'H': 40, u'C': 28, u'O': 8}","InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1",2,"[38, 39, 40]","[13.93, 12.57]",CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC)CO,"[-2, -1, 0]"
C03635,KEGG,{},,0,[0],[],,[0]
C03636,KEGG,{},,0,[0],[],,[0]
C03637,KEGG,{},,0,[0],[],,[0]
C03638,KEGG,{},,0,[0],[],,[0]
C03640,KEGG,"{u'e-': 256, u'C': 23, u'H': 50, u'O': 5, u'N': 2, u'P': 1}","InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1",1,"[49, 50, 51]","[9.68, 1.83]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])OCC[N+](C)(C)C,"[0, 1, 2]"
C03641,KEGG,"{u'e-': 224, u'H': 38, u'C': 23, u'O': 6}","InChI=1S/C23H38O6/c24-11-19-20(25)21(26)22(27)23(29-19)28-14-6-9-16-13(10-14)5-8-17-15-3-1-2-12(15)4-7-18(16)17/h12-27H,1-11H2/t12?,13?,14-,15?,16?,17?,18?,19+,20+,21-,22+,23+/m0/s1",2,"[36, 37, 38]","[13.2, 12.21]",OC[C@H]1O[C@@H](O[C@H]2CCC3C(CCC4C5CCCC5CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C03642,KEGG,"{u'e-': 304, u'C': 26, u'H': 43, u'O': 8, u'N': 1, u'S': 2}","InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1",0,"[43, 44, 45]","[6.23, 4.17]",C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],"[-2, -1, 0]"
C03643,KEGG,{},,0,[0],[],,[0]
C03645,KEGG,{},,0,[0],[],,[0]
C03646,KEGG,"{u'e-': 262, u'C': 16, u'H': 24, u'O': 10, u'N': 4, u'S': 2}","InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t7-,8-,9-,10-/m0/s1",2,"[22, 23, 24, 25, 26, 27, 28, 29, 30]","[9.84, 9.24, 5.79, 5.19, 3.8, 3.17, 1.96, 1.37]",[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03647,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+",0,"[4, 5, 6]","[4.65, 3.87]",[O-]C(=O)/C=C/C=C\C(=O)[O-],"[-2, -1, 0]"
C03648,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1",4,"[10, 11, 12, 13, 14]","[12.91, 10.86, 9.68, 9.08]",O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C03649,KEGG,{},,0,[0],[],,[0]
C03651,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1",1,"[8, 9, 10]","[10.62, 1.64]",O[C@@H]1C[NH2+][C@H](C1)C(=O)[O-],"[-1, 0, 1]"
C03652,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1",1,"[7, 8, 9, 10]","[13.92, 5.4, 3.5]",C[C@H](C(=O)[O-])[C@@](C)(O)C(=O)[O-],"[-3, -2, -1, 0]"
C03654,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3?,5-,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.67, 10.4, 6.21, 1.18]",OCC(O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C03656,KEGG,"{u'e-': 78, u'H': 11, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1",1,"[10, 11, 12]","[9.89, 4.08]",C[C@H]([NH3+])CC(=O)CC(=O)[O-],"[-1, 0, 1]"
C03657,KEGG,"{u'e-': 106, u'H': 7, u'C': 11, u'O': 4}","InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)",1,"[6, 7, 8]","[9.64, 2.44]",Oc1cc(C(=O)[O-])c(O)c2ccccc12,"[-2, -1, 0]"
C03658,KEGG,{},,0,[0],[],,[0]
C03659,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C03660,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C03661,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.83, 13.46, 13.04, 12.52, 12.11, 11.65]",OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C03662,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-6-1-2-7-9(17)5-12(22-11(7)3-6)8-4-10(18)14(20)15(21)13(8)19/h1-5,16,18-21H",3,"[6, 7, 8, 9, 10]","[13.51, 9.89, 8.25, 6.5]",Oc1c(O)c(O)c(O)c(c1)c1cc(=O)c2c(o1)cc([O-])cc2,"[-4, -3, -2, -1, 0]"
C03663,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",2,"[6, 7, 8]","[9.85, 7.88]",CC(=O)c1c(O)cc(O)cc1,"[-2, -1, 0]"
C03664,KEGG,"{u'e-': 112, u'H': 5, u'C': 8, u'O': 3, u'Cl': 2}","InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",0,"[5, 6]",[2.81],[O-]C(=O)COc1c(Cl)cc(Cl)cc1,"[-1, 0]"
C03665,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",1,"[8, 9, 10]","[9.72, 2.58]",CC(C)([NH3+])C(=O)[O-],"[-1, 0, 1]"
C03666,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-",0,"[3, 4, 5, 6]","[4.51, 3.83, 3.03]",[O-]C(=O)/C=C\C=C(C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C03667,KEGG,{},,0,[0],[],,[0]
C03668,KEGG,"{u'e-': 70, u'H': 4, u'C': 4, u'O': 5}","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",0,"[4, 5, 6]","[5.13, 3.2]",OC(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C03671,KEGG,"{u'e-': 94, u'H': 2, u'C': 7, u'O': 6}","InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)",0,"[2, 3, 4]","[3.29, 2.52]",[O-]C(=O)c1cc(cc(=O)o1)C(=O)[O-],"[-2, -1, 0]"
C03672,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",1,"[8, 9, 10]","[9.5, 3.58]",OC(Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0]"
C03673,KEGG,"{u'e-': 306, u'C': 13, u'H': 15, u'O': 16, u'N': 5, u'P': 3}","InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1",0,"[15, 16, 17, 18, 19, 20, 21]","[5.8, 4.94, 3.71, 3.06, 1.87, 0.58]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(OP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C03674,KEGG,{},,0,[0],[],,[0]
C03676,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 5}","InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+",1,"[3, 4, 5, 6]","[10.16, 4.39, 3.62]",[O-]C(=O)CC(=O)C=CC(=O)[O-],"[-3, -2, -1, 0]"
C03677,KEGG,"{u'e-': 186, u'H': 23, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1",1,"[22, 23]",[8.49],COC(=O)C(C=O)[C@H]1C[C@H]2c3c(CC[N+]2=CC1=CC)c1ccccc1[nH]3,"[0, 1]"
C03678,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)",1,"[8, 9, 10]","[9.6, 4.1]",[NH3+]CC(O)CC(=O)[O-],"[-1, 0, 1]"
C03679,KEGG,"{u'e-': 78, u'H': 6, u'C': 8, u'N': 1, u'Cl': 1}","InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2",0,[6],[],Clc1ccc(CC#N)cc1,[0]
C03680,KEGG,"{u'e-': 82, u'H': 7, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)",0,"[7, 8, 9, 10]","[4.26, 3.45, 2.91]",[O-]C(=O)CCC1N=CNC1=O,"[-1, 0, 1, 2]"
C03681,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03682,KEGG,"{u'e-': 100, u'H': 12, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)",0,"[12, 13, 14, 15]","[6.49, 4.64, 3.86]",CC(=O)NCCCC(=O)CC(=O)[O-],"[-1, 0, 1, 2]"
C03683,KEGG,"{u'e-': 160, u'H': 10, u'C': 17, u'O': 6}","InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1",2,"[8, 9, 10]","[8.65, 7.99]",Oc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(O)cccc1o2,"[-2, -1, 0]"
C03684,KEGG,"{u'e-': 124, u'H': 11, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)",1,"[10, 11, 12]","[13.93, 6.34]",CC(=O)C(=O)C1CNc2c(N1)c(=O)nc(N)[nH]2,"[-1, 0, 1]"
C03685,KEGG,"{u'e-': 484, u'C': 30, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1",1,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03686,KEGG,"{u'e-': 176, u'H': 14, u'C': 19, u'O': 6}","InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1",0,[14],[],COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c(=O)c1c(OC)cccc1o2,[0]
C03687,KEGG,"{u'e-': 26, u'H': 7, u'C': 1, u'N': 2}",InChI=1S/CH6N2/c2-1-3/h1-3H2,1,"[6, 7, 8]","[8.56, 6.13]",NC[NH3+],"[0, 1, 2]"
C03688,KEGG,{},,0,[0],[],,[0]
C03690,KEGG,"{u'e-': 214, u'H': 38, u'C': 24, u'O': 4}","InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",0,[38],[],CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,[0]
C03691,KEGG,"{u'e-': 330, u'C': 20, u'H': 29, u'O': 17, u'N': 4, u'P': 1}","InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1",2,"[27, 28, 29, 30, 31, 32, 33, 34]","[13.17, 12.46, 5.77, 3.77, 2.98, 2.39, 1.43]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])O[C@]2(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@H](O)CO)C(=O)[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C03692,KEGG,{},,0,[0],[],,[0]
C03693,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5+,6-/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.22, 12.22, 6.54, 5.93, 1.49, 0.89]",O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H](OP(=O)([O-])[O-])[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C03701,KEGG,{},,0,[0],[],,[0]
C03702,KEGG,{},,0,[0],[],,[0]
C03703,KEGG,"{u'e-': 82, u'H': 5, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1",0,"[5, 6, 7, 8, 9]","[4.37, 3.62, 2.6, 0.23]",[O-]C(=O)C[C@@H]1NC(=O)NC1=O,"[-1, 0, 1, 2, 3]"
C03706,KEGG,{},,0,[0],[],,[0]
C03707,KEGG,{},,0,[0],[],,[0]
C03708,KEGG,{},,0,[0],[],,[0]
C03709,KEGG,"{u'e-': 258, u'C': 19, u'H': 21, u'O': 8, u'N': 6, u'P': 1}","InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1",2,"[19, 20, 21, 22, 23, 24]","[13.98, 12.46, 5.01, 3.69, 2.44]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])N[C@@H](Cc4ccccc4)C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C03710,KEGG,"{u'e-': 110, u'H': 10, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)",0,"[10, 11, 12]","[4.27, 3.51]",[O-]C(=O)CNC(=O)OCc1ccccc1,"[-1, 0, 1]"
C03711,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",1,"[13, 14]",[9.43],C[NH2+]CC(O)c1ccccc1,"[0, 1]"
C03712,KEGG,"{u'e-': 180, u'H': 19, u'C': 19, u'O': 4, u'N': 2}","InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1",2,"[17, 18, 19, 20, 21, 22]","[8.66, 7.91, 5.0, 3.57, 1.51]",[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1,"[-3, -2, -1, 0, 1, 2]"
C03715,KEGG,{},,0,[0],[],,[0]
C03716,KEGG,"{u'e-': 76, u'H': 5, u'C': 5, u'O': 5}","InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)",1,"[4, 5, 6]","[10.69, 2.68]",COC(=O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C03717,KEGG,"{u'e-': 208, u'H': 21, u'C': 25, u'O': 2, u'N': 3}","InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)",1,"[20, 21, 22]","[9.53, 4.88]",Oc1ccc(cc1)c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1,"[-1, 0, 1]"
C03719,KEGG,"{u'e-': 88, u'C': 8, u'H': 8, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)",1,"[7, 8, 9, 10]","[13.39, 5.94, 1.76]",ON=C([S-])Cc1ccccc1,"[-2, -1, 0, 1]"
C03721,KEGG,{},,0,[0],[],,[0]
C03722,KEGG,"{u'e-': 86, u'H': 3, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",0,"[3, 4, 5, 6]","[5.26, 3.89, 0.29]",[O-]C(=O)c1c(nccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C03723,KEGG,{},,0,[0],[],,[0]
C03724,KEGG,"{u'e-': 456, u'C': 26, u'H': 33, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[6.15, 5.63, 5.15, 4.68, 3.77, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03725,KEGG,"{u'e-': 212, u'C': 13, u'H': 23, u'O': 8, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1",1,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.9, 6.98, 6.21, 5.31, 3.88, 2.32, 1.59]",CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C03726,KEGG,{},,0,[0],[],,[0]
C03727,KEGG,"{u'e-': 94, u'C': 5, u'H': 8, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",1,"[7, 8, 9, 10]","[9.14, 4.05, 1.84]",[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03730,KEGG,{},,0,[0],[],,[0]
C03731,KEGG,"{u'e-': 350, u'C': 21, u'H': 41, u'O': 15, u'N': 7, u'P': 1}","InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14?,15-,16?,17?,18?,21+/m0/s1",4,"[37, 38, 39, 40, 41, 42, 43]","[11.9, 11.4, 10.88, 8.42, 6.13, 1.1]",C[NH2+][C@@H]1C(OC2C(OC3[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]3NC(=[NH2+])N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C03733,KEGG,"{u'e-': 294, u'C': 15, u'H': 22, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1",5,"[17, 18, 19, 20, 21, 22, 23, 24]","[13.84, 13.28, 12.65, 12.07, 7.59, 3.18, 1.73]",OC[C@@H](O)[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C03734,KEGG,"{u'e-': 118, u'C': 5, u'H': 8, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1",1,"[7, 8, 9, 10, 11]","[7.46, 6.3, 3.77, 1.18]",[NH3+][C@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C03735,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2?,3?,4?,5?,6-/m0/s1",3,"[8, 9, 10, 11, 12, 13]","[13.62, 12.69, 11.3, 6.25, 1.22]",O[C@H]1OC(COP(=O)([O-])[O-])C(O)C(O)C1O,"[-5, -4, -3, -2, -1, 0]"
C03736,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1",2,"[7, 8, 9, 10, 11]","[12.91, 11.31, 6.25, 1.22]",O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C03737,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.41, 12.26, 6.22, 1.16]",O[C@@H]1CO[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C03738,KEGG,"{u'e-': 116, u'H': 13, u'C': 8, u'O': 5, u'N': 2}","InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1",1,"[12, 13, 14, 15, 16, 17]","[9.54, 5.77, 3.87, 1.96, 1.18]",C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C03739,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1",1,"[11, 12]",[13.91],O[C@@H]1CCCC[C@H]1O,"[-1, 0]"
C03740,KEGG,{},,0,[0],[],,[0]
C03741,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1",1,"[8, 9, 10]","[8.1, 4.03]",[NH3+][C@@H](CCC(=O)[O-])C=O,"[-1, 0, 1]"
C03742,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1",2,"[5, 6, 7]","[11.97, 9.46]",O[C@H](C#N)c1ccc(O)cc1,"[-2, -1, 0]"
C03743,KEGG,"{u'e-': 74, u'H': 6, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H",3,"[3, 4, 5, 6]","[11.96, 10.74, 9.14]",Oc1cc(O)c(O)c(O)c1,"[-3, -2, -1, 0]"
C03747,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1",0,[30],[],CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C03748,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19?,20+,21+/m1/s1",0,[30],[],CC(=O)C1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C03750,KEGG,"{u'e-': 116, u'H': 11, u'C': 12, u'O': 4}","InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)",0,"[11, 12]",[3.03],[O-]C(=O)C(=O)CCCC(=O)c1ccccc1,"[-1, 0]"
C03752,KEGG,"{u'e-': 104, u'H': 13, u'C': 6, u'O': 6, u'N': 1}","InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",3,"[10, 11, 12, 13, 14]","[13.88, 12.83, 8.31, 1.81]",[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03753,KEGG,"{u'e-': 98, u'H': 5, u'C': 10, u'O': 2, u'Cl': 1}",InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H,1,"[4, 5]",[11.52],ClC1=CC(=O)c2ccccc2C1=O,"[-1, 0]"
C03754,KEGG,"{u'e-': 88, u'H': 7, u'C': 4, u'O': 5, u'P': 1}","InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)",0,"[7, 8, 9]","[6.26, 1.23]",CC(C)C(=O)OP(=O)([O-])[O-],"[-2, -1, 0]"
C03755,KEGG,"{u'e-': 304, u'H': 44, u'C': 21, u'O': 11, u'N': 7}","InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16?,17?,18?,19?/m0/s1",4,"[40, 41, 42, 43, 44]","[13.11, 11.81, 11.22, 8.1]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1[C@@H](CO)[C@H](C)OC1OC1[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]1NC(=[NH2+])N,"[-1, 0, 1, 2, 3]"
C03757,KEGG,"{u'e-': 86, u'H': 7, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H",3,"[4, 5, 6, 7]","[12.87, 11.85, 9.18]",OC(C#N)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C03758,KEGG,"{u'e-': 82, u'H': 12, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",3,"[9, 10, 11, 12]","[12.93, 10.01, 9.27]",[NH3+]CCc1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C03761,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",0,"[8, 9, 10]","[4.44, 3.68]",CC(O)(CC(=O)[O-])CC(=O)[O-],"[-2, -1, 0]"
C03762,KEGG,"{u'e-': 80, u'H': 6, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11)",0,"[6, 7, 8]","[6.73, 2.67]",[O-]C(=O)C(=O)Cn1cc[nH+]c1,"[0, 1, 2]"
C03764,KEGG,"{u'e-': 120, u'H': 15, u'C': 14, u'N': 3}","InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",0,"[15, 16]",[3.58],CN(C)c1ccc(cc1)N=Nc1ccccc1,"[0, 1]"
C03765,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2",1,"[7, 8]",[9.5],Oc1ccc(CC=O)cc1,"[-1, 0]"
C03766,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2",1,"[6, 7]",[9.49],Oc1ccc(CC#N)cc1,"[-1, 0]"
C03767,KEGG,"{u'e-': 76, u'H': 9, u'C': 7, u'O': 3}","InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)",0,"[9, 10]",[4.3],[O-]C(=O)C1CCC(=O)CC1,"[-1, 0]"
C03768,KEGG,{},,0,[0],[],,[0]
C03771,KEGG,"{u'e-': 92, u'H': 11, u'C': 6, u'O': 3, u'N': 3}","InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)",1,"[10, 11, 12]","[12.38, 3.01]",NC(=[NH2+])NCCCC(=O)C(=O)[O-],"[-1, 0, 1]"
C03772,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C03773,KEGG,{},,0,[0],[],,[0]
C03776,KEGG,"{u'e-': 116, u'H': 13, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1",1,"[12, 13, 14, 15]","[12.86, 5.6, 0.08]",CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O,"[-1, 0, 1, 2]"
C03779,KEGG,"{u'e-': 174, u'C': 12, u'H': 8, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)",0,"[8, 9]",[0.85],[O-]P(=O)(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O,"[-1, 0]"
C03782,KEGG,"{u'e-': 66, u'C': 2, u'H': 7, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1",1,"[6, 7, 8]","[10.18, 6.93]",C[C@H]([NH3+])P(=O)([O-])[O-],"[-2, -1, 0]"
C03783,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1",2,"[11, 12, 13, 14, 15]","[12.9, 8.69, 6.24, 1.18]",[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C03785,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[12.75, 10.29, 6.52, 5.92, 1.49, 0.89]",O[C@@H]1[C@H](O)C(O)(COP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C03786,KEGG,{},,0,[0],[],,[0]
C03788,KEGG,{},,0,[0],[],,[0]
C03789,KEGG,"{u'e-': 176, u'C': 6, u'H': 11, u'O': 11, u'N': 1, u'S': 2}","InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6?/m1/s1",3,"[8, 9, 10, 11]","[12.98, 11.68, 8.8]",OC1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-],"[-5, -4, -3, -2]"
C03790,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1",1,"[7, 8, 9, 10]","[8.78, 3.08, 2.32]",C[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03792,KEGG,{},,0,[0],[],,[0]
C03793,KEGG,"{u'e-': 104, u'H': 21, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1",1,"[20, 21, 22]","[9.53, 2.41]",C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)[O-],"[0, 1, 2]"
C03794,KEGG,"{u'e-': 240, u'C': 14, u'H': 14, u'O': 11, u'N': 5, u'P': 1}","InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1",1,"[13, 14, 15, 16, 17, 18, 19]","[12.6, 6.29, 5.16, 4.58, 3.14, 1.22]",O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC(=O)[O-])C(=O)[O-])ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C03795,KEGG,"{u'e-': 140, u'H': 15, u'C': 11, u'O': 3, u'N': 5}","InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1",1,"[14, 15, 16]","[13.89, 4.9]",CNc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,"[-1, 0, 1]"
C03796,KEGG,"{u'e-': 414, u'C': 35, u'H': 61, u'O': 15, u'N': 1, u'P': 1}","InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26?,27-,28-,29?,30?,31+,34?,35+/m0/s1",2,"[59, 60, 61, 62, 63]","[13.19, 8.72, 5.57, 0.54]",CO[C@H]1CC(OC2[C@H](C)C(OC3O[C@H](C)C[C@@H]([C@H]3OP(=O)([O-])[O-])[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C03797,KEGG,"{u'e-': 128, u'C': 10, u'H': 6, u'O': 2, u'N': 2, u'S': 2}","InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2",2,"[4, 5, 6, 7]","[12.51, 9.22, 1.0]",Oc1ccc2nc(sc2c1)C1=NC(=O)CS1,"[-2, -1, 0, 1]"
C03798,KEGG,{},,0,[0],[],,[0]
C03799,KEGG,"{u'e-': 212, u'H': 28, u'C': 16, u'O': 9, u'P': 1}","InChI=1S/C16H29O9P/c1-10(2)5-4-6-11(3)7-8-23-26(21,22)25-16-15(20)14(19)13(18)12(9-17)24-16/h5,7,12-20H,4,6,8-9H2,1-3H3,(H,21,22)/b11-7+/t12-,13-,14+,15-,16+/m1/s1",2,"[26, 27, 28, 29]","[13.2, 12.21, 1.58]",CC(=CCC/C(=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C)C,"[-3, -2, -1, 0]"
C03800,KEGG,{},,0,[0],[],,[0]
C03801,KEGG,"{u'e-': 366, u'H': 29, u'C': 29, u'O': 12, u'N': 9}","InChI=1S/C29H33N9O12/c30-29-37-23-22(26(46)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(44)35-17(27(47)48)5-8-19(39)34-16(6-9-20(40)41)25(45)36-18(28(49)50)7-10-21(42)43/h1-4,12,16-18,31H,5-11H2,(H,34,39)(H,35,44)(H,36,45)(H,40,41)(H,42,43)(H,47,48)(H,49,50)(H3,30,32,37,38,46)/t16?,17-,18?/m0/s1",1,"[28, 29, 30, 31, 32, 33, 34, 35, 36]","[7.45, 5.61, 4.64, 4.19, 3.82, 3.44, 2.98, 2.08]",Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])nc2c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C03802,KEGG,{},,0,[0],[],,[0]
C03803,KEGG,{},,0,[0],[],,[0]
C03804,KEGG,"{u'e-': 72, u'H': 8, u'C': 4, u'S': 1, u'O': 3}","InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1",1,"[7, 8]",[12.28],CSC(=O)[C@H](O)CO,"[-1, 0]"
C03805,KEGG,"{u'e-': 238, u'H': 39, u'C': 21, u'O': 7, u'P': 1}","InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)",0,"[39, 40, 41]","[6.22, 1.19]",CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C03806,KEGG,{},,0,[0],[],,[0]
C03808,KEGG,{},,0,[0],[],,[0]
C03811,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.57, 12.88, 11.31, 6.13, 1.09]",OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03817,KEGG,"{u'e-': 82, u'H': 7, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1",1,"[6, 7, 8, 9]","[12.89, 6.74, 3.39]",O[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1]"
C03819,KEGG,{},,0,[0],[],,[0]
C03820,KEGG,{},,0,[0],[],,[0]
C03822,KEGG,"{u'e-': 136, u'C': 12, u'Cl': 2, u'H': 7, u'O': 2, u'N': 1}","InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;/q;+1/p-1",1,"[6, 7, 8]","[8.85, 0.13]",Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(=C1)Cl,"[-1, 0, 1]"
C03823,KEGG,{},,0,[0],[],,[0]
C03824,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+",1,"[6, 7, 8]","[7.72, 2.76]",[NH3+]C(=CC=CC=O)C(=O)[O-],"[-1, 0, 1]"
C03826,KEGG,"{u'e-': 78, u'H': 7, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1",0,"[7, 8]",[2.91],OC[C@@H](O)CC(=O)C(=O)[O-],"[-1, 0]"
C03827,KEGG,"{u'e-': 86, u'H': 9, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1",1,"[8, 9, 10]","[13.89, 3.06]",C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C03828,KEGG,"{u'e-': 128, u'C': 6, u'H': 15, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-",4,"[11, 12, 13, 14, 15, 16, 17]","[13.95, 13.25, 9.75, 8.01, 6.26, 1.24]",[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C03829,KEGG,"{u'e-': 96, u'C': 5, u'H': 12, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1",1,"[11, 12, 13, 14]","[9.09, 3.22, 1.89]",C[S@@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03830,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3",2,"[6, 7, 8]","[10.27, 8.43]",Cc1cc2cc(O)cc(O)c2c(=O)o1,"[-2, -1, 0]"
C03832,KEGG,"{u'I': 3, u'H': 8, u'C': 15, u'e-': 298, u'O': 5}","InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)",1,"[7, 8, 9]","[8.54, 1.41]",Oc1c(I)cc(Oc2c(I)cc(CC(=O)C(=O)[O-])cc2I)cc1,"[-2, -1, 0]"
C03834,KEGG,{},,0,[0],[],,[0]
C03836,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,14-17,20H,3-4,6-12H2,1-2H3/t14-,15?,16?,17?,18?,19?/m0/s1",0,[30],[],CC12CCCC1C1CC=C3C[C@@H](O)CCC3(C)C1CC2,[0]
C03837,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'O': 4}","InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3",0,[10],[],CC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2,[0]
C03838,KEGG,"{u'e-': 150, u'C': 7, u'H': 14, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[12.6, 9.33, 6.32, 3.36, 1.22]",[NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C03840,KEGG,"{u'e-': 90, u'H': 6, u'C': 10, u'O': 3}","InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H",2,"[4, 5, 6]","[12.65, 8.29]",Oc1cccc2c1C(=O)C=CC2=O,"[-2, -1, 0]"
C03843,KEGG,"{u'e-': 100, u'H': 16, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6?,7-,10?/m1/s1",0,[16],[],CC1(C)C2CC(=O)OC1(C)C[C@H]2O,[0]
C03844,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C03845,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,[0]
C03846,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 3, u'N': 2}","InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)",1,"[15, 16, 17, 18, 19]","[10.55, 6.82, 4.86, 3.79]",CC(=O)NCCCC([NH3+])CC(=O)[O-],"[-1, 0, 1, 2, 3]"
C03847,KEGG,{},,0,[0],[],,[0]
C03848,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.92, 13.41, 12.99, 12.54, 12.15, 11.7]",OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C03849,KEGG,{},,0,[0],[],,[0]
C03850,KEGG,"{u'e-': 220, u'C': 10, u'H': 11, u'O': 10, u'N': 5, u'P': 2}","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13, 14, 15, 16]","[13.02, 6.38, 5.68, 4.89, 1.33, 0.57]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C03851,KEGG,"{u'e-': 180, u'C': 10, u'H': 14, u'O': 6, u'N': 6, u'P': 1}","InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1",2,"[12, 13, 14, 15, 16]","[13.98, 12.46, 4.99, 2.67]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)(N)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C03852,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18?,19?/m1/s1",0,[32],[],CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CC[C@@H]2O,[0]
C03853,KEGG,"{u'e-': 210, u'H': 20, u'C': 9, u'O': 13, u'P': 2}","InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)",2,"[18, 19, 20, 21, 22]","[13.65, 13.18, 2.19, 1.59]",OCC(O)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(O)CO,"[-4, -3, -2, -1, 0]"
C03855,KEGG,"{u'e-': 302, u'H': 56, u'C': 33, u'O': 6}","InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1",2,"[54, 55, 56]","[13.2, 12.21]",CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C03857,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.76, 12.99, 12.44, 10.58, 9.98]",OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03858,KEGG,"{u'e-': 256, u'H': 50, u'C': 24, u'O': 7, u'N': 1}","InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/t18?,19?,20-,21-,22+,23-,24-/m1/s1",3,"[47, 48, 49, 50]","[13.18, 12.21, 9.18]",CCCCCCCCCCCCCCCC(O)C([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C03859,KEGG,{},,0,[0],[],,[0]
C03860,KEGG,"{u'e-': 224, u'H': 26, u'C': 17, u'O': 6, u'N': 7}","InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1",3,"[23, 24, 25, 26, 27, 28, 29]","[12.23, 9.76, 7.48, 5.17, 3.19, 1.13]",CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])n1ccc(=O)[nH]c1=O)C(=[NH2+])N,"[-2, -1, 0, 1, 2, 3, 4]"
C03861,KEGG,"{u'e-': 110, u'H': 6, u'C': 12, u'O': 4}",InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,0,[6],[],O=c1cc2oc3ccccc3oc2cc1=O,[0]
C03862,KEGG,"{u'e-': 328, u'H': 54, u'C': 31, u'O': 9, u'P': 1}","InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1",2,"[52, 53, 54, 55]","[13.2, 12.21, 1.62]",CC(CCOP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0]"
C03864,KEGG,"{u'e-': 88, u'H': 16, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1",0,[16],[],CCC[C@@H](O)CC(=O)OCC,[0]
C03865,KEGG,"{u'e-': 88, u'H': 16, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1",0,[16],[],CCC[C@H](O)CC(=O)OCC,[0]
C03866,KEGG,{},,0,[0],[],,[0]
C03868,KEGG,"{u'e-': 178, u'H': 19, u'C': 16, u'O': 7, u'N': 1}","InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14+,15-,16+",3,"[16, 17, 18, 19]","[13.69, 12.98, 12.35]",O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C03870,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27+/m0/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.76, 12.91, 12.38, 11.86, 8.75, 7.71, 6.14]",C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(O)c3c2=O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C03871,KEGG,"{u'e-': 100, u'H': 10, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1",1,"[9, 10, 11, 12]","[9.33, 3.24, 1.77]",[NH3+][C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C03872,KEGG,"{u'e-': 120, u'C': 5, u'H': 13, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1",2,"[11, 12, 13, 14, 15]","[10.09, 9.28, 2.37, 1.63]",[NH3+]CCOP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C03873,KEGG,{},,0,[0],[],,[0]
C03874,KEGG,{},,0,[0],[],,[0]
C03875,KEGG,{},,0,[0],[],,[0]
C03878,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C03879,KEGG,{},,0,[0],[],,[0]
C03880,KEGG,{},,0,[0],[],,[0]
C03881,KEGG,{},,0,[0],[],,[0]
C03882,KEGG,"{u'e-': 152, u'H': 19, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",0,[19],[],O=C(C=C/C=C/c1cc2c(OCO2)cc1)N1CCCCC1,[0]
C03884,KEGG,"{u'e-': 102, u'H': 17, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1",2,"[15, 16, 17, 18]","[12.64, 9.12, 2.48]",CNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03885,KEGG,"{u'e-': 414, u'H': 77, u'C': 52, u'O': 3}","InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+",1,"[76, 77, 78]","[9.48, 4.35]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(O)ccc(c1)C(=O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C03886,KEGG,{},,0,[0],[],,[0]
C03887,KEGG,"{u'e-': 210, u'H': 28, u'C': 21, u'O': 1, u'N': 7}","InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1",1,"[27, 28, 29]","[11.91, 5.24]",CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(=[NH2+])N)c1c[nH]c2ccccc12,"[0, 1, 2]"
C03888,KEGG,"{u'e-': 296, u'C': 25, u'H': 19, u'O': 9, u'N': 3, u'S': 2}","InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)",0,"[19, 20]",[4.44],[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)c2ccc(OS(=O)(=O)[O-])cc2)cc1,"[-2, -1]"
C03889,KEGG,{},,0,[0],[],,[0]
C03890,KEGG,{},,0,[0],[],,[0]
C03892,KEGG,{},,0,[0],[],,[0]
C03893,KEGG,{},,0,[0],[],,[0]
C03894,KEGG,"{u'e-': 82, u'H': 7, u'C': 3, u'O': 5, u'P': 1}","InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)",0,"[7, 8, 9]","[6.61, 1.59]",CC(O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C03895,KEGG,{},,0,[0],[],,[0]
C03897,KEGG,"{u'e-': 276, u'H': 6, u'C': 15, u'S': 3, u'O': 16}","InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)",1,"[5, 6, 7]","[9.24, 6.66]",Oc1c(OS(=O)(=O)[O-])cc(cc1)c1c(OS(=O)(=O)[O-])c(=O)c2c([O-])cc(OS(=O)(=O)[O-])cc2o1,"[-5, -4, -3]"
C03898,KEGG,"{u'e-': 276, u'H': 6, u'C': 15, u'S': 3, u'O': 16}","InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)",1,"[5, 6, 7]","[9.7, 6.66]",Oc1c(OS(=O)(=O)[O-])ccc(c1)c1c(OS(=O)(=O)[O-])c(=O)c2c([O-])cc(OS(=O)(=O)[O-])cc2o1,"[-5, -4, -3]"
C03899,KEGG,{},,0,[0],[],,[0]
C03900,KEGG,"{u'e-': 138, u'C': 9, u'H': 10, u'O': 2, u'N': 1, u'S': 1, u'Br': 1}","InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",1,"[9, 10, 11]","[9.08, 1.23]",[NH3+][C@@H](CSc1ccc(Br)cc1)C(=O)[O-],"[-1, 0, 1]"
C03901,KEGG,"{u'e-': 78, u'C': 5, u'H': 9, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)",1,"[8, 9, 10]","[9.39, 1.82]",[O-]C(=O)C1CSCC[NH2+]1,"[-1, 0, 1]"
C03904,KEGG,{},,0,[0],[],,[0]
C03905,KEGG,{},,0,[0],[],,[0]
C03906,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1",2,"[7, 8, 9, 10, 11]","[13.41, 12.26, 6.22, 1.16]",O[C@H]1CO[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C03910,KEGG,"{u'e-': 238, u'H': 48, u'C': 29, u'O': 2}","InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1",0,[48],[],CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C,[0]
C03912,KEGG,"{u'e-': 60, u'H': 6, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1",0,"[6, 7, 8]","[6.07, 1.82]",[O-]C(=O)[C@@H]1CCC=N1,"[-1, 0, 1]"
C03914,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1",0,"[10, 11]",[3.55],C[C@H](C(=O)C(=O)[O-])c1c[nH]c2ccccc12,"[-1, 0]"
C03916,KEGG,"{u'e-': 286, u'C': 26, u'H': 52, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-",1,"[51, 52, 53]","[13.66, 1.86]",CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,"[-1, 0, 1]"
C03917,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C03918,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'O': 4, u'Cl': 2}","InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+",0,"[2, 3, 4]","[3.81, 2.96]",[O-]C(=O)/C=C(/Cl)\C=C(\Cl)/C(=O)[O-],"[-2, -1, 0]"
C03920,KEGG,"{u'e-': 82, u'H': 7, u'C': 3, u'S': 2, u'O': 3}","InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)",0,[7],[],CSCCS(=O)(=O)[O-],[-1]
C03921,KEGG,"{u'e-': 100, u'H': 6, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1",1,"[5, 6, 7, 8]","[13.22, 3.34, 2.5]",O[C@@H](CC(=O)C(=O)[O-])[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C03922,KEGG,{},,0,[0],[],,[0]
C03924,KEGG,{},,0,[0],[],,[0]
C03925,KEGG,"{u'e-': 140, u'H': 2, u'C': 7, u'O': 3, u'Br': 2}","InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)",0,"[2, 3, 4]","[6.96, 4.1]",[O-]C(=O)c1cc(Br)c([O-])c(Br)c1,"[-2, -1, 0]"
C03926,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1",2,"[7, 8, 9, 10]","[12.91, 11.02, 3.75]",OC[C@@H](O)[C@@H](O)C(=O)CC(=O)[O-],"[-3, -2, -1, 0]"
C03927,KEGG,"{u'e-': 58, u'H': 5, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)",1,"[4, 5]",[11.84],Oc1c[nH]ccc1=O,"[-1, 0]"
C03928,KEGG,"{u'e-': 242, u'C': 13, u'H': 22, u'O': 11, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C13H24N3O11PS/c14-8(13(22)26-4-7(17)5-27-28(23,24)25)1-2-10(18)16-9(6-29)12(21)15-3-11(19)20/h7-9,17,29H,1-6,14H2,(H,15,21)(H,16,18)(H,19,20)(H2,23,24,25)/t7?,8-,9-/m0/s1",2,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[10.09, 7.47, 6.52, 5.54, 4.04, 3.17, 1.79, 1.2]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)OCC(O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C03929,KEGG,"{u'e-': 98, u'H': 16, u'C': 11, u'O': 2}","InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3",2,"[14, 15, 16]","[13.5, 9.77]",Cc1cc(c(O)c(O)c1)C(C)(C)C,"[-2, -1, 0]"
C03930,KEGG,"{u'e-': 258, u'H': 45, u'C': 30, u'O': 4}","InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1",0,"[45, 46]",[4.44],CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)[O-],"[-1, 0]"
C03933,KEGG,{},,0,[0],[],,[0]
C03935,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1",1,"[23, 24]",[9.62],C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4c3ccc(O)c4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C03939,KEGG,{},,0,[0],[],,[0]
C03940,KEGG,{},,0,[0],[],,[0]
C03941,KEGG,{},,0,[0],[],,[0]
C03942,KEGG,{},,0,[0],[],,[0]
C03943,KEGG,"{u'e-': 72, u'H': 13, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1",2,"[11, 12, 13, 14]","[10.45, 8.28, 2.64]",C[C@H]([NH3+])C[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C03944,KEGG,"{u'e-': 178, u'H': 14, u'C': 18, u'O': 7}","InChI=1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1",2,"[12, 13, 14]","[9.05, 8.27]",COc1c2c(=O)c3c(O)cccc3oc2c2[C@@H]3CCO[C@@H]3Oc2c1O,"[-2, -1, 0]"
C03946,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1",2,"[18, 19, 20]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C03947,KEGG,"{u'e-': 80, u'H': 6, u'C': 3, u'O': 5, u'P': 1}","InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)",0,"[6, 7]",[1.84],OCC1COP(=O)([O-])O1,"[-1, 0]"
C03948,KEGG,"{u'e-': 124, u'H': 13, u'C': 8, u'O': 7, u'N': 1}","InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1",1,"[12, 13, 14]","[12.85, 3.61]",OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C03951,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.23, 12.44, 11.88, 8.72, 7.3]",OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C03953,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'S': 1}","InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",2,"[12, 13, 14, 15, 16]","[13.42, 11.73, 5.32, 0.99]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1O,"[-3, -2, -1, 0, 1]"
C03954,KEGG,"{u'e-': 126, u'H': 13, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3",1,"[12, 13]",[8.98],CC(=O)N(O)c1cc2c(cc1)c1ccccc1C2,"[-1, 0]"
C03955,KEGG,"{u'e-': 110, u'H': 16, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1",2,"[14, 15, 16, 17]","[9.56, 8.38, 2.23]",CC(=O)N(O)CCCC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C03956,KEGG,{},,0,[0],[],,[0]
C03957,KEGG,{},,0,[0],[],,[0]
C03958,KEGG,"{u'e-': 192, u'H': 22, u'C': 16, u'O': 4, u'N': 6}","InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1",2,"[20, 21, 22, 23, 24, 25, 26]","[13.06, 12.31, 6.77, 5.45, 3.68, 1.87]",NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,"[-2, -1, 0, 1, 2, 3, 4]"
C03959,KEGG,{},,0,[0],[],,[0]
C03961,KEGG,"{u'e-': 78, u'H': 6, u'C': 4, u'O': 5, u'N': 1}","InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1",2,"[4, 5, 6, 7, 8]","[13.72, 9.08, 3.36, 2.57]",[NH3+][C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C03962,KEGG,"{u'e-': 174, u'H': 30, u'C': 16, u'O': 6}","InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16?/m1/s1",2,"[28, 29, 30]","[13.2, 12.21]",CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C03963,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@H](C)CO2,[0]
C03964,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1",1,"[8, 9, 10]","[9.5, 3.58]",O[C@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0]"
C03968,KEGG,{},,0,[0],[],,[0]
C03969,KEGG,"{u'e-': 70, u'H': 11, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",1,"[10, 11, 12]","[9.83, 2.48]",[NH3+]C1(CCCC1)C(=O)[O-],"[-1, 0, 1]"
C03972,KEGG,"{u'e-': 90, u'H': 7, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1",0,"[7, 8, 9]","[4.03, 3.28]",[O-]C(=O)[C@@H]1CCCC(=N1)C(=O)[O-],"[-2, -1, 0]"
C03974,KEGG,{},,0,[0],[],,[0]
C03975,KEGG,"{u'e-': 92, u'H': 5, u'C': 6, u'O': 2, u'N': 5}","InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",2,"[3, 4, 5, 6]","[10.75, 7.36, 2.08]",Nc1nc(=O)c2c([nH]1)[nH]c(=O)cn2,"[-2, -1, 0, 1]"
C03979,KEGG,"{u'e-': 86, u'H': 9, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1",1,"[8, 9, 10]","[13.89, 3.06]",C[C@H](O)[C@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C03980,KEGG,"{u'e-': 128, u'C': 6, u'H': 15, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",3,"[12, 13, 14, 15, 16, 17]","[13.0, 9.84, 8.08, 6.3, 1.27]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C03981,KEGG,"{u'e-': 68, u'H': 2, u'C': 4, u'O': 5}","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-",1,"[1, 2, 3, 4]","[11.59, 3.9, 2.9]",[O-]C(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C03982,KEGG,"{u'e-': 56, u'H': 11, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+",0,"[11, 12]",[4.41],CO/N=C/C(C)C,"[0, 1]"
C03983,KEGG,{},,0,[0],[],,[0]
C03985,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",0,[18],[],CC(=CCCC(C)(O)C=C)C,[0]
C03986,KEGG,"{u'e-': 88, u'H': 8, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)",1,"[7, 8, 9, 10]","[10.7, 5.07, 2.2]",Cc1c(O)c(N)c(cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C03987,KEGG,"{u'I': 1, u'H': 6, u'C': 9, u'e-': 146, u'O': 4}","InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)",1,"[5, 6, 7]","[8.37, 2.01]",Oc1c(I)cc(CC(=O)C(=O)[O-])cc1,"[-2, -1, 0]"
C03989,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20?,21+,22?,23-,24+/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.75, 13.3, 12.92, 12.54, 12.19, 11.75]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C03990,KEGG,"{u'e-': 208, u'H': 39, u'C': 24, u'O': 3}","InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[4.79],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C03993,KEGG,"{u'e-': 158, u'H': 15, u'C': 13, u'O': 8}","InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1",2,"[13, 14, 15, 16]","[13.2, 12.2, 4.32]",OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C03994,KEGG,"{u'e-': 74, u'H': 10, u'C': 7, u'O': 1, u'N': 2}","InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2",0,"[10, 11]",[5.32],NNc1ccc(CO)cc1,"[0, 1]"
C03995,KEGG,"{u'e-': 157, u'H': 17, u'C': 13, u'O': 6, u'N': 2}","InChI=1S/C13H17N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18,20H,5-6H2/t7-,10+,11-,12+/m1/s1",3,"[14, 15, 16, 17, 18]","[13.56, 13.02, 12.38, 3.9]",[O]N(O)c1ccc(N[C@H]2C[C@H](CO)[C@@H](O)C(=O)[C@H]2O)cc1,"[-3, -2, -1, 0, 1]"
C03996,KEGG,"{u'e-': 176, u'H': 21, u'C': 14, u'O': 8, u'N': 1}","InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1",3,"[18, 19, 20, 21, 22]","[13.19, 12.21, 9.4, 5.58]",Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O,"[-3, -2, -1, 0, 1]"
C03997,KEGG,"{u'e-': 176, u'C': 10, u'H': 14, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1",1,"[13, 14, 15, 16, 17, 18]","[13.96, 6.47, 5.73, 2.24, 1.19]",Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1,"[-3, -2, -1, 0, 1, 2]"
C03998,KEGG,"{u'e-': 196, u'C': 11, u'H': 15, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[13.98, 12.45, 6.25, 3.27, 2.34, 1.19]",C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2,"[-3, -2, -1, 0, 1, 2, 3]"
C03999,KEGG,"{u'e-': 128, u'C': 6, u'H': 13, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/t4-,5+/m1/s1",1,"[12, 13, 14, 15]","[7.38, 6.3, 1.32]",C[C@@H]([NH3+])C(=O)O[C@@H](CO)COP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C04000,KEGG,"{u'e-': 110, u'H': 14, u'C': 12, u'O': 3}","InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3",1,"[13, 14]",[11.94],CC(C(=O)C)C(=O)OCc1ccccc1,"[-1, 0]"
C04001,KEGG,{},,0,[0],[],,[0]
C04002,KEGG,"{u'e-': 98, u'H': 5, u'C': 7, u'O': 6}","InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-",0,"[5, 6, 7, 8]","[5.67, 3.9, 2.28]",[O-]C(=O)CC/C(=C/C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C04006,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1",3,"[8, 9, 10, 11, 12, 13]","[13.73, 13.01, 12.37, 6.19, 1.16]",O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04007,KEGG,"{u'e-': 212, u'H': 22, u'C': 21, u'O': 8}","InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1",2,"[20, 21, 22]","[13.18, 12.2]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)C(=O)CC(O3)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C04010,KEGG,{},,0,[0],[],,[0]
C04013,KEGG,{},,0,[0],[],,[0]
C04015,KEGG,"{u'e-': 186, u'H': 20, u'C': 13, u'O': 10, u'N': 1}","InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1",2,"[18, 19, 20, 21, 22, 23]","[12.92, 11.12, 5.65, 3.0, 2.05]",CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-])OC(=O)C,"[-3, -2, -1, 0, 1, 2]"
C04016,KEGG,"{u'e-': 186, u'H': 20, u'C': 13, u'O': 10, u'N': 1}","InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[13.28, 11.12, 5.65, 3.0, 2.07]",CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(=O)C)[C@H](O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04017,KEGG,"{u'e-': 186, u'H': 20, u'C': 13, u'O': 10, u'N': 1}","InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[12.91, 11.12, 5.54, 2.88, 2.06]",CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(=O)C)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04018,KEGG,{},,0,[0],[],,[0]
C04019,KEGG,{},,0,[0],[],,[0]
C04020,KEGG,"{u'e-': 118, u'H': 18, u'C': 9, u'O': 4, u'N': 2}","InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1",2,"[16, 17, 18, 19, 20]","[10.22, 8.7, 3.61, 2.9]",CC([NH2+][C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04021,KEGG,{},,0,[0],[],,[0]
C04022,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'S': 1, u'O': 2}","InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3",0,"[10, 11]",[4.28],C[S+](C)CCC(=O)[O-],"[0, 1]"
C04024,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26?,27?/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.3, 12.73, 12.1, 8.82, 8.0, 6.17]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04025,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 4}","InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",0,"[2, 3, 4]","[5.92, 2.43]",[O-]C(=O)CC(=O)[O-],"[-2, -1, 0]"
C04026,KEGG,{},,0,[0],[],,[0]
C04030,KEGG,"{u'e-': 250, u'C': 17, u'H': 17, u'O': 10, u'N': 5, u'P': 1}","InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1",3,"[14, 15, 16, 17, 18, 19]","[12.93, 12.29, 9.25, 4.99, 0.77]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)c4c(O)c(O)ccc4)[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C04031,KEGG,{},,0,[0],[],,[0]
C04033,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H",4,"[4, 5, 6, 7, 8]","[10.89, 10.17, 9.24, 8.45]",Oc1cc2cc(O)cc(O)c2c(O)c1,"[-4, -3, -2, -1, 0]"
C04034,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-9(27)13(31)16(34)22(42-5)39-3-7-11(29)15(33)18(36)24(44-7)45-20-12(30)8(41-21(38)19(20)37)4-40-23-17(35)14(32)10(28)6(2-26)43-23/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1",7,"[35, 36, 37, 38, 39, 40, 41, 42]","[13.97, 13.6, 13.17, 12.66, 12.27, 11.87, 11.19]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04036,KEGG,"{u'e-': 224, u'H': 37, u'C': 19, u'O': 7, u'P': 1}","InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)",1,"[36, 37, 38, 39]","[13.68, 6.53, 1.51]",CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C04037,KEGG,"{u'e-': 142, u'H': 8, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1",2,"[6, 7, 8, 9, 10, 11]","[13.28, 12.24, 6.31, 3.31, 1.15]",O[C@@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])O[C@@H]([C@@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04039,KEGG,"{u'e-': 72, u'H': 9, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)",1,"[8, 9, 10]","[13.14, 3.8]",CC(C)(O)C(O)C(=O)[O-],"[-2, -1, 0]"
C04042,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1",0,[32],[],C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C04043,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2",2,"[6, 7, 8]","[12.72, 9.27]",Oc1c(O)cc(CC=O)cc1,"[-2, -1, 0]"
C04044,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)",2,"[7, 8, 9, 10]","[12.69, 9.23, 3.84]",Oc1cccc(CCC(=O)[O-])c1O,"[-3, -2, -1, 0]"
C04045,KEGG,"{u'e-': 102, u'H': 7, u'C': 9, u'O': 5}","InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)",2,"[5, 6, 7, 8]","[12.72, 9.27, 2.61]",Oc1c(O)cc(CC(=O)C(=O)[O-])cc1,"[-3, -2, -1, 0]"
C04046,KEGG,{},,0,[0],[],,[0]
C04047,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19?,23-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04049,KEGG,"{u'e-': 100, u'H': 8, u'C': 7, u'O': 6}","InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)",0,"[8, 9, 10]","[3.98, 2.83]",CC(O)(CC(=O)[O-])CC(=O)C(=O)[O-],"[-2, -1, 0]"
C04050,KEGG,"{u'e-': 92, u'H': 8, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H",0,"[8, 9]",[1.46],ONc1ccn(=O)c2ccccc12,"[0, 1]"
C04051,KEGG,"{u'e-': 66, u'H': 6, u'C': 4, u'O': 1, u'N': 4}","InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)",1,"[5, 6, 7, 8]","[7.86, 5.65, 4.06]",NC(=O)c1c(N)nc[nH]1,"[-1, 0, 1, 2]"
C04052,KEGG,"{u'e-': 112, u'H': 5, u'C': 8, u'O': 7}","InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1-",0,"[5, 6, 7, 8]","[5.19, 3.68, 2.6]",[O-]C(=O)CC(C=CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C04053,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1",1,"[6, 7, 8]","[12.55, 2.74]",O[C@@H](CC(=O)C(=O)[O-])[C@@H](O)C=O,"[-2, -1, 0]"
C04054,KEGG,"{u'e-': 672, u'C': 60, u'H': 87, u'O': 15, u'N': 13, u'P': 1}","InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-1/t28?,32-,33-,34-,35+,39-,50?,51-,54?,55+,57-,58+,59+,60+;/m1./s1",0,"[87, 88, 89, 90, 91, 92, 93, 94, 95]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(O)ccc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C04056,KEGG,"{u'e-': 156, u'H': 31, u'C': 18, u'O': 2}","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-",0,"[31, 32]",[4.99],CCCCCC/C=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C04058,KEGG,"{u'e-': 470, u'C': 20, u'H': 24, u'O': 22, u'N': 10, u'P': 5}","InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",0,"[24, 25, 26, 27, 28, 29, 30, 31]","[5.3, 4.7, 3.41, 2.87, 2.19, 1.21, 0.41]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04061,KEGG,{},,0,[0],[],,[0]
C04062,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-",3,"[7, 8, 9, 10, 11, 12, 13, 14]","[13.76, 13.12, 12.47, 6.5, 5.89, 1.46, 0.86]",O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04063,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.19, 12.47, 6.35, 5.72, 1.29, 0.66]",O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04064,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[13.19, 12.47, 6.35, 5.72, 1.29, 0.66]",O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04067,KEGG,"{u'e-': 108, u'H': 14, u'C': 9, u'O': 5}","InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3",1,"[13, 14]",[9.53],CCOC(=O)C(=C(O)C(=O)OCC)C,"[-1, 0]"
C04068,KEGG,"{u'e-': 280, u'H': 28, u'C': 26, u'O': 12}","InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25+,26+/m1/s1",4,"[24, 25, 26, 27, 28]","[13.59, 13.06, 12.46, 11.92]",O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4ccccc4c3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C04069,KEGG,"{u'e-': 280, u'H': 28, u'C': 26, u'O': 12}","InChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24?,25?,26+/m1/s1",3,"[25, 26, 27, 28]","[13.39, 12.75, 12.12]",OC[C@H]1O[C@@H](Oc2c(oc3ccccc3c2=O)c2ccccc2)C(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1O,"[-3, -2, -1, 0]"
C04070,KEGG,"{u'e-': 270, u'H': 31, u'C': 25, u'O': 11}","InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1",2,"[29, 30, 31, 32]","[13.2, 12.21, 3.94]",C[C@@]12[C@H]3[C@H](C(=O)[O-])[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C04071,KEGG,"{u'e-': 104, u'C': 4, u'H': 12, u'O': 4, u'N': 3, u'P': 1}","InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)",1,"[11, 12, 13]","[12.05, 1.91]",COP(=O)([O-])OCCNC(=[NH2+])N,"[-1, 0, 1]"
C04072,KEGG,{},,0,[0],[],,[0]
C04073,KEGG,{},,0,[0],[],,[0]
C04074,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1",2,"[18, 19, 20]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)c(=O)c(co3)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C04075,KEGG,"{u'e-': 78, u'C': 5, u'Cl': 1, u'H': 8, u'O': 2, u'N': 1}","InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1",1,"[7, 8, 9]","[9.44, 1.93]",[NH3+][C@@H](CC(=C)Cl)C(=O)[O-],"[-1, 0, 1]"
C04076,KEGG,"{u'e-': 78, u'H': 11, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1",1,"[10, 11, 12]","[9.33, 2.25]",[NH3+][C@@H](CCCC=O)C(=O)[O-],"[-1, 0, 1]"
C04078,KEGG,"{u'e-': 88, u'C': 6, u'H': 14, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1",1,"[13, 14, 15]","[9.41, 2.24]",C[S+](C)CC[C@H]([NH3+])C(=O)[O-],"[0, 1, 2]"
C04079,KEGG,"{u'e-': 172, u'C': 12, u'H': 21, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1",2,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.9, 10.09, 5.91, 4.95, 3.51, 2.27, 0.89]",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C04080,KEGG,{},,0,[0],[],,[0]
C04081,KEGG,"{u'e-': 120, u'H': 13, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3",1,"[12, 13]",[8.98],CC(=O)N(O)c1ccc(cc1)c1ccccc1,"[-1, 0]"
C04083,KEGG,"{u'e-': 108, u'H': 13, u'C': 10, u'N': 5}","InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)",0,"[13, 14, 15]","[5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)C,"[0, 1, 2]"
C04084,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1",0,[28],[],CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C,[0]
C04087,KEGG,{},,0,[0],[],,[0]
C04088,KEGG,{},,0,[0],[],,[0]
C04089,KEGG,"{u'e-': 284, u'C': 15, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.28, 12.49, 10.68, 7.59, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C04090,KEGG,{},,0,[0],[],,[0]
C04091,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}","InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+",1,"[7, 8]",[13.47],O[C@H]1C=CC=C[C@H]1O,"[-1, 0]"
C04092,KEGG,"{u'e-': 68, u'H': 9, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)",0,"[9, 10, 11]","[4.09, 1.89]",[O-]C(=O)C1=[NH+]CCCC1,"[0, 1, 2]"
C04093,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-",1,"[17, 18, 19, 20]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)C,"[-3, -2, -1, 0]"
C04097,KEGG,{},,0,[0],[],,[0]
C04098,KEGG,{},,0,[0],[],,[0]
C04099,KEGG,{},,0,[0],[],,[0]
C04100,KEGG,"{u'e-': 284, u'C': 26, u'H': 50, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-",1,"[49, 50, 51]","[13.66, 1.86]",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,"[-1, 0, 1]"
C04101,KEGG,"{u'e-': 252, u'H': 20, u'C': 20, u'O': 14}","InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1",7,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.81, 13.35, 12.32, 11.53, 10.96, 8.4, 7.79]",O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04102,KEGG,"{u'e-': 272, u'C': 24, u'H': 50, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1",1,"[49, 50, 51]","[13.66, 1.86]",CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,"[-1, 0, 1]"
C04103,KEGG,"{u'e-': 286, u'H': 53, u'C': 28, u'O': 8}","InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22-,23-,25-,26+,27-,28-/m1/s1",2,"[51, 52, 53, 54]","[13.2, 12.21, 4.95]",CCCCCCCCC[C@H](CCCCCCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C04104,KEGG,"{u'e-': 80, u'H': 11, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)",1,"[10, 11, 12]","[13.11, 3.93]",CCC(C)(O)C(O)C(=O)[O-],"[-2, -1, 0]"
C04105,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)",1,"[4, 5, 6]","[7.88, 3.76]",[O-]C(=O)CC1OC(=O)C=C1,"[-2, -1, 0]"
C04106,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)",0,"[7, 8]",[3.97],OCC(CC=O)C(=O)[O-],"[-1, 0]"
C04108,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1",1,"[29, 30]",[13.31],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O,"[-1, 0]"
C04109,KEGG,"{u'e-': 164, u'H': 9, u'C': 15, u'O': 8}","InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H",4,"[5, 6, 7, 8, 9, 10]","[12.8, 10.17, 8.83, 8.13, 6.59]",Oc1cc([O-])c(O)c2c1c(=O)c(O)c(o2)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C04110,KEGG,"{u'e-': 98, u'H': 5, u'C': 10, u'O': 4}","InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H",1,"[4, 5, 6]","[8.69, 5.1]",Oc1cccc2c1C(=O)C(=CC2=O)[O-],"[-2, -1, 0]"
C04111,KEGG,"{u'e-': 126, u'C': 5, u'H': 9, u'O': 7, u'N': 2, u'P': 1}","InChI=1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1",1,"[8, 9, 10, 11, 12, 13, 14]","[9.16, 6.89, 3.82, 2.29, 1.71, 1.06]",[NH3+][C@@H](CNC(=O)COP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04112,KEGG,"{u'e-': 82, u'H': 6, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-",0,"[6, 7, 8]","[4.78, 4.01]",C/C(=C/C(=O)[O-])/C=C\C(=O)[O-],"[-2, -1, 0]"
C04114,KEGG,"{u'e-': 78, u'H': 13, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+",0,"[13, 14]",[4.49],C[N+](C)(C)C/C=C/C(=O)[O-],"[0, 1]"
C04115,KEGG,"{u'e-': 114, u'H': 5, u'C': 7, u'O': 8}","InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)",1,"[4, 5, 6, 7, 8]","[13.73, 4.97, 3.2, 2.4]",OC(CC(=O)[O-])(CC(=O)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04116,KEGG,{},,0,[0],[],,[0]
C04117,KEGG,{},,0,[0],[],,[0]
C04118,KEGG,"{u'e-': 182, u'H': 23, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1",1,"[22, 23, 24]","[10.12, 5.26]",COc1c(O)cc2[C@@H]3Cc4c(CN3CCc2c1)c(OC)c(OC)cc4,"[-1, 0, 1]"
C04121,KEGG,"{u'e-': 284, u'C': 17, u'H': 24, u'O': 15, u'N': 3, u'P': 1}","InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10+,11-,12-,13-,14-,17-/m1/s1",3,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.56, 13.02, 12.41, 5.76, 3.05, 2.41, 1.44]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])O[C@]2(C[C@@H](O)[C@H](O)[C@H](O2)[C@H](O)CO)C(=O)[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04122,KEGG,"{u'e-': 82, u'C': 3, u'H': 9, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1",1,"[8, 9, 10, 11]","[10.06, 6.55, 1.52]",C[C@H](C[NH3+])OP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C04125,KEGG,{},,0,[0],[],,[0]
C04126,KEGG,"{u'e-': 82, u'C': 3, u'H': 9, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1",1,"[8, 9, 10, 11]","[10.06, 6.55, 1.52]",C[C@@H](C[NH3+])OP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C04128,KEGG,{},,0,[0],[],,[0]
C04130,KEGG,"{u'e-': 114, u'H': 16, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1",1,"[15, 16]",[7.5],CCCCC(NC(=O)C)([N+]#N)C(=O)OC,"[0, 1]"
C04131,KEGG,"{u'e-': 54, u'H': 4, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)",1,"[3, 4, 5]","[12.8, 4.47]",NC(=O)CC(=O)[O-],"[-2, -1, 0]"
C04132,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'S': 1}","InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",2,"[12, 13, 14, 15, 16]","[12.99, 11.71, 5.32, 0.99]",CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C04133,KEGG,"{u'e-': 140, u'C': 7, u'H': 9, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1",0,"[9, 10, 11, 12, 13, 14]","[6.54, 5.69, 3.62, 1.44, 0.81]",CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04134,KEGG,{},,0,[0],[],,[0]
C04135,KEGG,{},,0,[0],[],,[0]
C04136,KEGG,{},,0,[0],[],,[0]
C04137,KEGG,"{u'e-': 132, u'H': 18, u'C': 9, u'O': 4, u'N': 4}","InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1",2,"[16, 17, 18, 19, 20]","[12.15, 8.23, 3.4, 2.68]",C[C@@H]([NH2+][C@@H](CCCNC(=[NH2+])N)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04138,KEGG,"{u'e-': 128, u'H': 16, u'C': 10, u'O': 3, u'N': 4}","InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20]","[12.96, 9.54, 6.86, 6.05, 4.11, 1.78]",[NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C04141,KEGG,{},,0,[0],[],,[0]
C04142,KEGG,{},,0,[0],[],,[0]
C04144,KEGG,"{u'e-': 370, u'H': 33, u'C': 29, u'O': 12, u'N': 9}","InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40]","[5.92, 5.26, 4.05, 3.58, 3.2, 2.82, 2.36]",Nc1nc(=O)c2c(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])N2)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04145,KEGG,"{u'e-': 432, u'H': 74, u'C': 45, u'O': 7, u'P': 2}","InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+",1,"[73, 74, 75, 76]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04146,KEGG,"{u'e-': 394, u'H': 66, u'C': 40, u'O': 7, u'P': 2}","InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+",1,"[65, 66, 67, 68]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04147,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10?,11-,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.65, 13.2, 12.77, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04148,KEGG,"{u'e-': 140, u'H': 15, u'C': 13, u'O': 4, u'N': 2}","InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1",1,"[14, 15, 16, 17, 18]","[12.85, 5.42, 3.91, 1.28]",NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04149,KEGG,{},,0,[0],[],,[0]
C04150,KEGG,"{u'e-': 516, u'H': 92, u'C': 56, u'O': 9, u'P': 1}","InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1",2,"[90, 91, 92, 93]","[13.2, 12.21, 1.58]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04152,KEGG,{},,0,[0],[],,[0]
C04153,KEGG,{},,0,[0],[],,[0]
C04154,KEGG,{},,0,[0],[],,[0]
C04155,KEGG,{},,0,[0],[],,[0]
C04156,KEGG,{},,0,[0],[],,[0]
C04157,KEGG,{},,0,[0],[],,[0]
C04158,KEGG,{},,0,[0],[],,[0]
C04159,KEGG,{},,0,[0],[],,[0]
C04160,KEGG,{},,0,[0],[],,[0]
C04161,KEGG,{},,0,[0],[],,[0]
C04164,KEGG,"{u'e-': 164, u'H': 18, u'C': 15, u'O': 7}","InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1",2,"[16, 17, 18]","[13.19, 12.2]",OC[C@H]1O[C@@H](OC(=O)C=Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C04165,KEGG,"{u'e-': 174, u'H': 30, u'C': 16, u'O': 6}","InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1",2,"[28, 29, 30]","[13.2, 12.21]",CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C04166,KEGG,"{u'e-': 122, u'H': 20, u'C': 13, u'O': 3}","InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+",1,"[19, 20]",[13.4],CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C04167,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1",1,"[9, 10]",[13.12],O[C@@H]1[C@@H](O)c2c3c1cccc3ccc2,"[-1, 0]"
C04170,KEGG,"{u'e-': 188, u'H': 31, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14?,15?,16-,17+,18-/m0/s1",1,"[30, 31]",[9.35],C/C=C(\C)/C(=O)O[C@H]1CC[NH+]2CC3CC(CN4[C@@H]3CCCC4=O)[C@@H]2C1,"[0, 1]"
C04171,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1",1,"[6, 7, 8]","[13.38, 4.12]",O[C@H]1C=CC=C([C@@H]1O)C(=O)[O-],"[-2, -1, 0]"
C04175,KEGG,"{u'e-': 152, u'H': 8, u'C': 5, u'O': 10, u'P': 2}","InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5+/m0/s1",1,"[7, 8, 9, 10, 11, 12]","[13.96, 6.65, 6.03, 1.6, 0.99]",O[C@H]1C[C@@H](OP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C04178,KEGG,"{u'e-': 130, u'C': 7, u'H': 2, u'O': 1, u'N': 1, u'Br': 2}","InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",0,"[2, 3]",[5.11],[O-]c1c(Br)cc(cc1Br)C#N,"[-1, 0]"
C04180,KEGG,{},,0,[0],[],,[0]
C04181,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)",1,"[6, 7, 8]","[13.66, 3.01]",CC(C)(O)C(=O)C(=O)[O-],"[-2, -1, 0]"
C04185,KEGG,"{u'e-': 100, u'H': 6, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)",2,"[4, 5, 6, 7]","[12.03, 8.73, 3.6]",Oc1c(O)cc2cc([nH]c2c1)C(=O)[O-],"[-3, -2, -1, 0]"
C04186,KEGG,"{u'e-': 112, u'H': 5, u'C': 8, u'O': 7}","InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+",1,"[4, 5, 6, 7, 8]","[11.62, 4.32, 3.67, 3.0]",[O-]C(=O)CC(C=CC(=O)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04187,KEGG,"{u'e-': 208, u'C': 10, u'H': 15, u'O': 10, u'N': 3, u'P': 2}","InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[13.99, 7.44, 6.02, 3.3, 2.55, 1.71]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O2)c(=O)nc1N,"[-4, -3, -2, -1, 0, 1, 2]"
C04188,KEGG,"{u'e-': 136, u'C': 6, u'H': 11, u'O': 7, u'P': 1, u'S': 1}","InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.95, 12.3, 6.22, 1.16]",CSC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04191,KEGG,"{u'e-': 352, u'C': 21, u'H': 43, u'O': 15, u'N': 7, u'P': 1}","InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14?,15-,16?,17?,18?,21+/m0/s1",4,"[39, 40, 41, 42, 43, 44, 45]","[12.22, 11.65, 11.14, 8.52, 6.13, 1.1]",C[NH2+][C@@H]1C(OC2C(OC3[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]3NC(=[NH2+])N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04193,KEGG,"{u'e-': 280, u'H': 28, u'C': 26, u'O': 12}","InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25+,26+/m1/s1",4,"[24, 25, 26, 27, 28]","[13.59, 13.06, 12.46, 11.92]",O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4ccccc4c3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C04194,KEGG,"{u'e-': 288, u'H': 30, u'C': 27, u'O': 12}","InChI=1S/C27H30O12/c1-12-17(28)20(31)22(33)26(36-12)35-11-16-19(30)21(32)23(34)27(38-16)39-25-18(29)14-9-5-6-10-15(14)37-24(25)13-7-3-2-4-8-13/h2-10,12,16-17,19-23,26-28,30-34H,11H2,1H3/t12-,16+,17-,19+,20+,21-,22+,23+,26+,27-/m0/s1",4,"[26, 27, 28, 29, 30]","[13.52, 13.01, 12.44, 11.91]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4ccccc4c3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C04195,KEGG,{},,0,[0],[],,[0]
C04196,KEGG,{},,0,[0],[],,[0]
C04197,KEGG,"{u'e-': 178, u'H': 19, u'C': 16, u'O': 7, u'N': 1}","InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1",2,"[17, 18, 19]","[13.19, 12.2]",OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C04199,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26?,27?/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.3, 12.73, 12.1, 8.77, 7.71, 6.14]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(O)c3c2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04201,KEGG,"{u'e-': 144, u'C': 10, u'H': 13, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1",0,"[13, 14]",[6.97],COC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1,"[0, 1]"
C04202,KEGG,{},,0,[0],[],,[0]
C04203,KEGG,"{u'e-': 74, u'H': 13, u'C': 8, u'N': 2}","InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3",0,"[13, 14, 15]","[6.79, 2.98]",C[NH+](C)c1ccc(N)cc1,"[1, 2, 3]"
C04204,KEGG,"{u'e-': 126, u'H': 10, u'C': 10, u'O': 6, u'N': 1}","InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1",3,"[7, 8, 9, 10, 11]","[12.85, 9.5, 7.11, 3.07]",OC[C@H](NC(=O)c1c(O)c(O)ccc1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04205,KEGG,"{u'e-': 126, u'C': 9, u'Cl': 2, u'H': 6, u'O': 3, u'N': 1}","InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)",0,"[6, 7, 8, 9]","[4.22, 2.67, 0.65]",[O-]C(=O)CC(=O)Nc1cc(Cl)c(Cl)cc1,"[-1, 0, 1, 2]"
C04207,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)",1,"[9, 10, 11, 12]","[9.69, 5.29, 4.05]",Oc1cc(NC(=O)c2ccccc2)c(cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C04208,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)",0,"[12, 13, 14]","[5.35, 4.04]",COc1cc(NC(=O)c2ccccc2)c(cc1)C(=O)[O-],"[-1, 0, 1]"
C04209,KEGG,"{u'e-': 92, u'H': 7, u'C': 5, u'O': 5, u'N': 2}","InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1",1,"[6, 7, 8, 9]","[8.5, 2.78, 1.54]",[NH3+][C@@H](CNC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C04210,KEGG,"{u'e-': 110, u'H': 16, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18]","[10.68, 9.49, 2.5, 1.66]",C[C@H]([NH2+]CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04211,KEGG,"{u'e-': 162, u'H': 21, u'C': 16, u'O': 3, u'N': 3}","InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1",1,"[20, 21, 22, 23, 24]","[9.53, 6.59, 4.21, 2.11]",[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C04212,KEGG,{},,0,[0],[],,[0]
C04213,KEGG,{},,0,[0],[],,[0]
C04214,KEGG,{},,0,[0],[],,[0]
C04215,KEGG,{},,0,[0],[],,[0]
C04216,KEGG,"{u'e-': 356, u'H': 58, u'C': 35, u'O': 7, u'P': 2}","InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+",1,"[57, 58, 59, 60]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04217,KEGG,"{u'e-': 280, u'H': 42, u'C': 25, u'O': 7, u'P': 2}","InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+",1,"[41, 42, 43, 44]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04218,KEGG,"{u'e-': 450, u'H': 82, u'C': 44, u'O': 13}","InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1",4,"[78, 79, 80, 81, 82]","[13.45, 12.98, 12.43, 11.91]",CCCCCCCCCCCCCCC(C(O)CCCCCCC/C=C/CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04219,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6?,7-,8?,9?,10+,11-,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.94, 13.51, 13.04, 12.39, 11.84]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04221,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}","InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1",1,"[7, 8]",[13.47],O[C@@H]1C=CC=C[C@H]1O,"[-1, 0]"
C04223,KEGG,"{u'e-': 120, u'H': 18, u'C': 13, u'O': 3}","InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+",1,"[17, 18]",[13.37],CC(=O)C=CC1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C04225,KEGG,"{u'e-': 98, u'H': 5, u'C': 7, u'O': 6}","InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-",0,"[5, 6, 7, 8]","[5.61, 3.87, 2.25]",C/C(=C(\CC(=O)[O-])/C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C04226,KEGG,"{u'e-': 74, u'H': 6, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)",0,"[6, 7, 8, 9]","[5.58, 4.1, 2.98]",[O-]C(=O)C1=CNC(=O)CC1,"[-1, 0, 1, 2]"
C04227,KEGG,"{u'e-': 82, u'H': 12, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1",2,"[10, 11, 12]","[9.64, 8.98]",[NH3+]C[C@H](O)c1ccc(O)cc1,"[-1, 0, 1]"
C04229,KEGG,"{u'e-': 134, u'C': 11, u'H': 12, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)",0,"[12, 13, 14]","[6.82, 1.8]",[O-]P(=O)([O-])OCCCc1c[nH]c2ccccc12,"[-2, -1, 0]"
C04230,KEGG,{},,0,[0],[],,[0]
C04232,KEGG,{},,0,[0],[],,[0]
C04233,KEGG,{},,0,[0],[],,[0]
C04234,KEGG,"{u'e-': 144, u'H': 10, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1",2,"[8, 9, 10, 11, 12, 13]","[13.33, 12.09, 6.49, 3.36, 1.37]",OC[C@@H](O)[C@@H](O)[C@](O)(COP(=O)([O-])[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04235,KEGG,{},,0,[0],[],,[0]
C04236,KEGG,"{u'e-': 92, u'H': 8, u'C': 7, u'O': 5}","InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1",0,"[8, 9, 10]","[4.03, 2.93]",CC(C)[C@H](C(=O)[O-])C(=O)C(=O)[O-],"[-2, -1, 0]"
C04237,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)",1,"[8, 9, 10]","[13.4, 3.16]",CCC(C)(O)C(=O)C(=O)[O-],"[-2, -1, 0]"
C04239,KEGG,{},,0,[0],[],,[0]
C04242,KEGG,"{u'e-': 168, u'C': 9, u'F': 1, u'H': 10, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1",1,"[9, 10, 11, 12, 13]","[13.99, 6.48, 5.86, 1.23]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(F)c(=O)[nH]c1=O,"[-3, -2, -1, 0, 1]"
C04244,KEGG,"{u'e-': 126, u'H': 13, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)",1,"[12, 13, 14]","[13.62, 6.32]",CC(O)C(=O)C1CNc2c(N1)c(=O)nc(N)[nH]2,"[-1, 0, 1]"
C04246,KEGG,{},,0,[0],[],,[0]
C04247,KEGG,{},,0,[0],[],,[0]
C04248,KEGG,{},,0,[0],[],,[0]
C04250,KEGG,{},,0,[0],[],,[0]
C04251,KEGG,"{u'e-': 262, u'H': 32, u'C': 26, u'O': 9}","InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1",0,"[32, 33, 34]","[4.56, 3.9]",CC1=C2CC(=O)O[C@@H](c3cocc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-],"[-2, -1, 0]"
C04253,KEGG,{},,0,[0],[],,[0]
C04255,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'S': 1}","InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1",2,"[12, 13, 14, 15, 16]","[12.99, 11.71, 5.32, 0.99]",CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C04256,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1",1,"[13, 14, 15, 16, 17, 18]","[12.9, 6.32, 5.57, 1.59, 0.79]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C04257,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8?/m1/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[12.99, 11.71, 6.47, 5.57, 1.61, 1.0]",CC(=O)N[C@@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C04258,KEGG,{},,0,[0],[],,[0]
C04259,KEGG,"{u'e-': 98, u'H': 13, u'C': 8, u'O': 2, u'N': 3}","InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1",2,"[11, 12, 13, 14, 15]","[12.94, 9.79, 6.7, 1.37]",C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04260,KEGG,{},,0,[0],[],,[0]
C04261,KEGG,{},,0,[0],[],,[0]
C04262,KEGG,{},,0,[0],[],,[0]
C04264,KEGG,"{u'e-': 136, u'C': 9, u'H': 6, u'O': 3, u'S': 1, u'Br': 1}","InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)",0,"[6, 7]",[2.19],[O-]C(=O)C(=O)CSc1ccc(Br)cc1,"[-1, 0]"
C04265,KEGG,"{u'e-': 316, u'H': 52, u'C': 28, u'O': 12}","InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19-22(32)24(34)26(36)28(39-19)40-27-25(35)23(33)21(31)18(16-29)38-27/h18-19,21-29,31-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1",4,"[48, 49, 50, 51, 52]","[13.47, 12.98, 12.43, 11.91]",CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04266,KEGG,{},,0,[0],[],,[0]
C04268,KEGG,"{u'e-': 286, u'C': 16, u'H': 26, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.81, 12.35, 8.89, 7.59, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+],"[-5, -4, -3, -2, -1, 0, 1]"
C04271,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1",2,"[10, 11, 12]","[9.79, 9.18]",Oc1cc2c(cc1)[C@@H]1COc3c(ccc(O)c3)[C@@H]1O2,"[-2, -1, 0]"
C04272,KEGG,"{u'e-': 72, u'H': 9, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1",1,"[8, 9, 10]","[13.14, 3.8]",CC(C)(O)[C@@H](O)C(=O)[O-],"[-2, -1, 0]"
C04273,KEGG,"{u'e-': 156, u'H': 17, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14?/m1/s1",2,"[15, 16, 17]","[13.19, 12.21]",OC[C@H]1OC(O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C04274,KEGG,"{u'e-': 102, u'H': 9, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2",0,[9],[],O=N(=O)c1ccc(OCC2CO2)cc1,[0]
C04275,KEGG,"{u'e-': 312, u'H': 32, u'C': 28, u'O': 14}","InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1",3,"[29, 30, 31, 32]","[12.7, 9.59, 8.99]",COc1cc(C=CC(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,"[-3, -2, -1, 0]"
C04276,KEGG,{},,0,[0],[],,[0]
C04277,KEGG,"{u'e-': 124, u'H': 22, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)",0,"[22, 23]",[1.31],O=C1CCCCCNC(=O)CCCCCN1,"[0, 1]"
C04280,KEGG,"{u'e-': 118, u'H': 16, u'C': 7, u'O': 5, u'N': 3}","InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-",4,"[12, 13, 14, 15, 16]","[13.96, 13.22, 12.57, 11.78]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C04281,KEGG,"{u'e-': 68, u'H': 6, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1",0,"[6, 7, 8]","[3.72, 2.59]",O[C@@H]1C[C@H](N=C1)C(=O)[O-],"[-1, 0, 1]"
C04282,KEGG,"{u'e-': 68, u'H': 6, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)",0,"[6, 7, 8]","[3.66, 0.53]",OC1CN=C(C1)C(=O)[O-],"[-1, 0, 1]"
C04283,KEGG,{},,0,[0],[],,[0]
C04284,KEGG,"{u'e-': 140, u'H': 21, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3",1,"[20, 21, 22]","[7.88, 1.22]",CCCCCCCc1n(=O)c2ccccc2c(O)c1,"[-1, 0, 1]"
C04285,KEGG,"{u'e-': 162, u'H': 4, u'C': 9, u'O': 4, u'Br': 2}","InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)",0,"[4, 5, 6]","[6.75, 1.42]",[O-]C(=O)C(=O)Cc1cc(Br)c([O-])c(Br)c1,"[-2, -1, 0]"
C04286,KEGG,"{u'e-': 138, u'H': 4, u'C': 9, u'O': 8, u'N': 2}","InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)",1,"[3, 4, 5, 6]","[13.2, 3.59, 1.43]",[O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)N(=O)=O)N(=O)=O,"[-3, -2, -1, 0]"
C04287,KEGG,"{u'e-': 84, u'H': 7, u'C': 6, u'O': 5}","InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1",3,"[4, 5, 6, 7]","[13.74, 12.93, 8.95]",O[C@@H]1CC(=C(O)C(=O)[C@H]1O)[O-],"[-4, -3, -2, -1]"
C04290,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1",1,"[19, 20, 21]","[9.39, 2.33]",CC(=CCc1c2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c2ccc1)C,"[-1, 0, 1]"
C04291,KEGG,"{u'e-': 128, u'H': 15, u'C': 14, u'O': 1, u'N': 3}","InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-",0,"[15, 16]",[3.38],CN(C)c1ccc(cc1)N=N(=O)c1ccccc1,"[0, 1]"
C04292,KEGG,{},,0,[0],[],,[0]
C04293,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",2,"[10, 11, 12, 13]","[9.24, 8.14, 6.58]",COc1c(O)ccc(c1)c1cc(O)c2c(O)cc(=O)cc2o1,"[-2, -1, 0, 1]"
C04294,KEGG,"{u'e-': 76, u'C': 6, u'H': 9, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3",0,"[9, 10]",[3.12],Cc1c(CCO)scn1,"[0, 1]"
C04295,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C04297,KEGG,"{u'e-': 276, u'C': 15, u'H': 21, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.87, 12.82, 12.24, 5.92, 3.26, 2.51, 1.67]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04298,KEGG,{},,0,[0],[],,[0]
C04299,KEGG,"{u'e-': 126, u'H': 10, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1",2,"[8, 9, 10, 11]","[13.18, 12.46, 1.78]",O[C@H]1[C@H]2OP(=O)([O-])O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C04300,KEGG,"{u'e-': 240, u'H': 31, u'C': 24, u'O': 8}","InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18+,19+,20-,21+,23-,24?/m1/s1",2,"[29, 30, 31, 32]","[13.27, 12.22, 3.3]",CC12CCC3C(CCc4c3ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c4)C1CC[C@H]2O,"[-3, -2, -1, 0]"
C04301,KEGG,"{u'e-': 126, u'H': 20, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1",0,"[20, 21, 22]","[4.86, 3.95]",CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-],"[-1, 0, 1]"
C04302,KEGG,"{u'e-': 182, u'C': 12, u'H': 13, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1",2,"[11, 12, 13, 14, 15, 16]","[12.93, 12.06, 6.26, 4.48, 1.23]",O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(=O)[O-])O[C@@H]1COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C04303,KEGG,"{u'e-': 210, u'H': 23, u'C': 19, u'O': 4, u'N': 6}","InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1",3,"[20, 21, 22, 23, 24]","[12.92, 11.89, 8.07, 1.6]",NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)N(=O)=O,"[-2, -1, 0, 1, 2]"
C04305,KEGG,{},,0,[0],[],,[0]
C04307,KEGG,"{u'e-': 390, u'C': 20, u'H': 24, u'O': 16, u'N': 10, u'P': 3}","InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1",0,"[24, 25, 26, 27, 28]","[5.3, 4.71, 3.57, 0.13]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C04308,KEGG,{},,0,[0],[],,[0]
C04309,KEGG,"{u'e-': 102, u'H': 4, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)",1,"[3, 4, 5, 6, 7]","[13.05, 6.16, 3.48, 0.97]",OC(C(=O)[O-])C(=C)OP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C04311,KEGG,{},,0,[0],[],,[0]
C04312,KEGG,{},,0,[0],[],,[0]
C04313,KEGG,{},,0,[0],[],,[0]
C04314,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1",1,"[9, 10]",[13.2],O[C@H]1C=Cc2ccccc2[C@H]1O,"[-1, 0]"
C04315,KEGG,{},,0,[0],[],,[0]
C04316,KEGG,"{u'e-': 476, u'C': 29, u'H': 44, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23?,27-/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[6.42, 5.8, 5.0, 4.23, 3.59, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04317,KEGG,{},,0,[0],[],,[0]
C04318,KEGG,"{u'e-': 214, u'H': 29, u'C': 22, u'O': 5, u'N': 2}","InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1",4,"[25, 26, 27, 28, 29]","[13.97, 10.93, 9.72, 8.44]",CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5c4ccc(O)c5)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23,"[-3, -2, -1, 0, 1]"
C04322,KEGG,"{u'e-': 60, u'H': 6, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)",0,"[6, 7, 8]","[6.07, 1.82]",[O-]C(=O)C1CCC=N1,"[-1, 0, 1]"
C04323,KEGG,"{u'e-': 126, u'H': 4, u'C': 9, u'O': 4, u'Cl': 2}","InChI=1S/C9H6Cl2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)",0,"[4, 5, 6]","[6.45, 2.3]",[O-]C(=O)C(=O)Cc1cc(Cl)c([O-])c(Cl)c1,"[-2, -1, 0]"
C04324,KEGG,"{u'e-': 104, u'H': 3, u'C': 7, u'O': 7}","InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+",1,"[2, 3, 4, 5, 6]","[11.36, 4.24, 3.56, 2.87]",[O-]C(=O)C=C(CC(=O)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04327,KEGG,"{u'e-': 116, u'C': 6, u'H': 8, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)",0,"[8, 9, 10, 11]","[6.69, 2.58, 1.61]",Cc1c(CCOP(=O)([O-])[O-])scn1,"[-2, -1, 0, 1]"
C04328,KEGG,{},,0,[0],[],,[0]
C04330,KEGG,"{u'e-': 414, u'C': 31, u'H': 41, u'O': 16, u'N': 6, u'P': 1}","InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1",1,"[40, 41, 42, 43, 44, 45]","[12.37, 5.95, 3.75, 2.94, 1.75]",C[C@@H]1[C@H]2[C@H](C)Nc3c(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)c(=O)nc(N)[nH]3,"[-3, -2, -1, 0, 1, 2]"
C04332,KEGG,"{u'e-': 172, u'H': 17, u'C': 13, u'O': 6, u'N': 4}","InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1",2,"[15, 16, 17, 18]","[13.96, 12.85, 4.44]",Cc1c(C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(=O)[n-]c(=O)c2n1,"[-3, -2, -1, 0]"
C04333,KEGG,"{u'e-': 172, u'H': 20, u'C': 12, u'O': 10}","InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1",3,"[17, 18, 19, 20]","[13.5, 12.39, 11.81]",OC[C@H]1O[C@@]2(CO[C@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C04334,KEGG,{},,0,[0],[],,[0]
C04335,KEGG,"{u'e-': 142, u'H': 18, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1",0,"[18, 19, 20]","[4.5, 3.77]",CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C04336,KEGG,"{u'e-': 166, u'C': 8, u'H': 14, u'O': 10, u'N': 1, u'P': 1}","InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[12.99, 11.71, 6.36, 3.71, 1.22]",OCC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C04337,KEGG,"{u'e-': 124, u'H': 16, u'C': 7, u'O': 4, u'N': 5}","InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1",2,"[14, 15, 16, 17]","[10.02, 7.14, 6.09]",COC(=O)[C@@H]([NH3+])CCCNC(=N)NN(=O)=O,"[-1, 0, 1, 2]"
C04339,KEGG,{},,0,[0],[],,[0]
C04340,KEGG,{},,0,[0],[],,[0]
C04341,KEGG,{},,0,[0],[],,[0]
C04342,KEGG,{},,0,[0],[],,[0]
C04346,KEGG,"{u'e-': 286, u'C': 16, u'H': 26, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.81, 12.35, 8.89, 7.59, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+],"[-5, -4, -3, -2, -1, 0, 1]"
C04347,KEGG,{},,0,[0],[],,[0]
C04348,KEGG,"{u'e-': 460, u'C': 25, u'H': 35, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19?,23+/m0/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.11, 5.53, 4.89, 3.88, 3.36, 2.88, 1.88, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C04349,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1",2,"[5, 6, 7, 8]","[13.75, 13.0, 2.74]",OCC(=O)[C@@H](O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C04350,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+",2,"[7, 8, 9, 10]","[10.64, 9.37, 2.41]",O/N=C/Cc1ccc(O)cc1,"[-2, -1, 0, 1]"
C04351,KEGG,"{u'e-': 88, u'H': 14, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1",1,"[13, 14, 15]","[13.35, 6.97]",C[NH+]=C(C)[C@H](O)c1ccccc1,"[0, 1, 2]"
C04352,KEGG,"{u'e-': 212, u'C': 12, u'H': 20, u'O': 9, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1",2,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.9, 10.09, 6.92, 5.9, 4.95, 3.52, 2.35, 1.6]",CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C04353,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-",2,"[7, 8, 9, 10]","[10.64, 9.37, 2.41]",O/N=C\Cc1ccc(O)cc1,"[-2, -1, 0, 1]"
C04354,KEGG,"{u'e-': 194, u'H': 16, u'C': 12, u'O': 13}","InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11?,12-/m0/s1",4,"[12, 13, 14, 15, 16, 17, 18]","[13.55, 13.0, 12.29, 11.3, 3.47, 2.86]",OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C04359,KEGG,"{u'e-': 144, u'H': 13, u'C': 7, u'O': 9, u'P': 1}","InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1",2,"[11, 12, 13, 14, 15]","[13.19, 11.76, 6.52, 1.49]",CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C04360,KEGG,"{u'e-': 330, u'H': 24, u'C': 27, u'O': 18}","InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1",7,"[17, 18, 19, 20, 21, 22, 23, 24]","[13.47, 12.23, 11.51, 10.96, 8.58, 8.11, 7.63]",O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04361,KEGG,{},,0,[0],[],,[0]
C04364,KEGG,{},,0,[0],[],,[0]
C04365,KEGG,{},,0,[0],[],,[0]
C04366,KEGG,"{u'e-': 110, u'H': 5, u'C': 9, u'O': 6}","InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2+,6-5+",0,"[5, 6, 7, 8]","[4.73, 4.13, 3.54]",[O-]C(=O)/C=C/C(=C/C(=O)[O-])/C=C\C(=O)[O-],"[-3, -2, -1, 0]"
C04367,KEGG,"{u'I': 2, u'H': 7, u'C': 9, u'e-': 200, u'O': 4}","InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)",1,"[6, 7, 8]","[7.26, 2.16]",OC(Cc1cc(I)c(O)c(I)c1)C(=O)[O-],"[-2, -1, 0]"
C04368,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",2,"[9, 10, 11, 12]","[10.14, 9.2, 3.57]",[NH3+]C(CC(=O)[O-])c1ccc(O)cc1,"[-2, -1, 0, 1]"
C04371,KEGG,"{u'e-': 80, u'H': 7, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)",2,"[5, 6, 7, 8]","[10.49, 9.87, 4.56]",[O-]C(=O)C(CS)CS,"[-3, -2, -1, 0]"
C04372,KEGG,{},,0,[0],[],,[0]
C04373,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C04375,KEGG,{},,0,[0],[],,[0]
C04376,KEGG,"{u'e-': 164, u'C': 8, u'H': 13, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1",1,"[12, 13, 14, 15, 16, 17, 18]","[12.6, 6.32, 4.31, 3.61, 2.49, 1.07]",O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04377,KEGG,"{u'e-': 416, u'C': 31, u'H': 42, u'O': 16, u'N': 6, u'P': 1}","InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1",1,"[41, 42, 43, 44, 45, 46]","[12.37, 6.91, 3.75, 2.94, 1.75]",C[C@@H]1[C@H]2[C@H](C)Nc3c(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)c(=O)nc(N)[nH]3,"[-4, -3, -2, -1, 0, 1]"
C04378,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[13.98, 12.46, 6.29, 5.21, 1.22]",Nc1c2n(cnc2ncn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C04379,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]43O[C@@H]4C[C@]12C,[0]
C04381,KEGG,{},,0,[0],[],,[0]
C04382,KEGG,"{u'e-': 352, u'C': 21, u'H': 43, u'O': 15, u'N': 7, u'P': 1}","InChI=1S/C21H42N7O15P/c1-5-21(35,4-39-44(36,37)38)16(43-17-9(26-2)13(33)10(30)6(3-29)41-17)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16?,17?,18?,21+/m0/s1",4,"[39, 40, 41, 42, 43, 44, 45]","[12.22, 11.63, 11.12, 8.11, 6.55, 1.54]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)COP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04384,KEGG,{},,0,[0],[],,[0]
C04385,KEGG,"{u'e-': 254, u'H': 21, u'C': 24, u'O': 11}","InChI=1S/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/t15-,19-,20+,21-,24+/m1/s1",2,"[19, 20, 21, 22]","[13.21, 12.2, 3.49]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@@H]1O,"[-3, -2, -1, 0]"
C04386,KEGG,{},,0,[0],[],,[0]
C04387,KEGG,{},,0,[0],[],,[0]
C04390,KEGG,"{u'e-': 124, u'H': 15, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1",1,"[14, 15, 16, 17, 18, 19]","[9.53, 6.07, 3.95, 2.05, 1.26]",CC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C04391,KEGG,{},,0,[0],[],,[0]
C04392,KEGG,"{u'e-': 446, u'C': 20, u'H': 22, u'O': 23, u'N': 8, u'P': 4}","InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",2,"[20, 21, 22, 23, 24, 25, 26, 27]","[11.67, 11.07, 3.39, 2.79, 1.75, 0.78, 0.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O)n1cnc2c1[nH]c(=O)[nH]c2=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04394,KEGG,"{u'e-': 464, u'H': 61, u'C': 35, u'O': 18, u'N': 7}","InChI=1S/C35H61N7O18/c1-14(45)10-19-27(28(23(12-44)58-34(19)55)60-35-24(40-18(5)46)26(48)25(47)22(11-43)59-35)57-17(4)30(50)38-15(2)29(49)42-21(13-56-37)32(52)41-20(8-6-7-9-36)31(51)39-16(3)33(53)54/h15-17,19-28,34-35,43-44,47-48,55H,6-13,36-37H2,1-5H3,(H,38,50)(H,39,51)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t15-,16+,17?,19+,20-,21+,22+,23+,24+,25+,26+,27+,28?,34+,35?/m0/s1",1,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[10.21, 5.7, 4.82, 4.4, 4.03, 3.64, 3.26, 2.78]",C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CON)NC(=O)[C@H](C)NC(=O)C(C)O[C@@H]1[C@@H](CC(=O)C)[C@H](O)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C04395,KEGG,{},,0,[0],[],,[0]
C04397,KEGG,{},,0,[0],[],,[0]
C04398,KEGG,{},,0,[0],[],,[0]
C04399,KEGG,"{u'e-': 112, u'C': 4, u'H': 7, u'O': 6, u'P': 1, u'S': 1}","InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1",1,"[6, 7, 8, 9]","[12.29, 6.38, 1.36]",CSC(=O)[C@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C04403,KEGG,"{u'e-': 482, u'H': 82, u'C': 52, u'O': 9, u'P': 1}","InChI=1S/C52H83O9P/c1-37(2)14-13-15-38(3)16-17-39(4)18-19-40(5)20-21-41(6)22-23-42(7)24-25-43(8)26-27-44(9)28-29-45(10)30-31-46(11)32-33-47(12)34-35-59-62(57,58)61-52-51(56)50(55)49(54)48(36-53)60-52/h14,16,18,20,22,24,26,28,30,32,34,48-56H,13,15,17,19,21,23,25,27,29,31,33,35-36H2,1-12H3,(H,57,58)/b38-16-,39-18-,40-20-,41-22-,42-24-,43-26-,44-28-,45-30-,46-32-,47-34+/t48-,49-,50+,51-,52+/m1/s1",2,"[80, 81, 82, 83]","[13.2, 12.21, 1.58]",CC(=CCC/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C/COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04404,KEGG,"{u'e-': 78, u'H': 11, u'C': 7, u'O': 3}","InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-",0,"[11, 12]",[4.51],O[C@H]1CC[C@@H](CC1)C(=O)[O-],"[-1, 0]"
C04405,KEGG,"{u'e-': 454, u'C': 26, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20?,24+/m0/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.43, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04409,KEGG,"{u'e-': 96, u'H': 6, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-",0,"[6, 7, 8, 9]","[6.72, 3.45, 2.38]",[NH3+]C(=C(C=CC=O)C(=O)[O-])C(=O)[O-],"[-1, 0, 1, 2]"
C04411,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1",0,"[10, 11, 12]","[5.52, 3.68]",CC(C)[C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C04415,KEGG,"{u'e-': 172, u'H': 17, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1",2,"[15, 16, 17, 18]","[13.2, 12.2, 3.72]",OC[C@H]1O[C@@H](Oc2ccc(C=CC(=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C04416,KEGG,"{u'e-': 230, u'H': 46, u'C': 28, u'O': 2}","InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1",0,[46],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C04417,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.81, 13.39, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04418,KEGG,"{u'e-': 300, u'C': 20, u'I': 2, u'H': 19, u'O': 5, u'N': 2}","InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1",1,"[18, 19, 20, 21, 22, 23]","[7.28, 5.91, 3.32, 2.56, 1.12]",CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C04419,KEGG,{},,0,[0],[],,[0]
C04420,KEGG,"{u'e-': 172, u'H': 20, u'C': 12, u'O': 10}","InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10?,11-,12?/m1/s1",4,"[16, 17, 18, 19, 20]","[13.93, 13.43, 12.85, 12.03]",OC[C@H]1O[C@@]2(CO)OCC3(O[C@H](CO)[C@@H](O)[C@@H]3O)OC2[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04421,KEGG,"{u'e-': 154, u'H': 16, u'C': 11, u'O': 7, u'N': 2}","InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1",1,"[15, 16, 17, 18, 19, 20, 21]","[9.53, 5.78, 4.33, 3.59, 1.91, 1.01]",[NH3+][C@@H](CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04422,KEGG,{},,0,[0],[],,[0]
C04423,KEGG,"{u'e-': 344, u'C': 21, u'H': 25, u'O': 15, u'N': 6, u'P': 2}","InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",2,"[23, 24, 25, 26, 27, 28, 29]","[12.02, 11.41, 6.38, 4.76, 3.26, 1.86]",NC(=O)c1c[n+](ccc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc[nH]c3=O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C04424,KEGG,"{u'e-': 150, u'C': 12, u'H': 23, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)",2,"[21, 22, 23]","[13.25, 10.06]",CC(C)C(=O)SCCC(S)CCCCC(=O)N,"[-2, -1, 0]"
C04425,KEGG,"{u'e-': 208, u'C': 15, u'H': 19, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27-/m1/s1",2,"[17, 18, 19, 20, 21]","[13.95, 12.44, 4.99, 2.75]",C[S@+](CCC(=O)C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-2, -1, 0, 1, 2]"
C04426,KEGG,"{u'e-': 356, u'C': 17, u'H': 24, u'O': 20, u'N': 3, u'P': 2, u'S': 1}","InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1",3,"[21, 22, 23, 24, 25, 26, 27]","[13.32, 12.49, 7.59, 5.41, 3.17, 1.73]",CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C04427,KEGG,"{u'e-': 322, u'C': 17, u'H': 22, u'O': 18, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.33, 12.61, 7.59, 5.59, 3.6, 2.94, 1.72]",CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04428,KEGG,"{u'e-': 290, u'H': 35, u'C': 20, u'O': 16, u'N': 1}","InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1",5,"[30, 31, 32, 33, 34, 35, 36]","[13.5, 13.01, 12.49, 12.06, 11.52, 5.57]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C04429,KEGG,{},,0,[0],[],,[0]
C04431,KEGG,"{u'e-': 72, u'H': 3, u'C': 6, u'O': 4}","InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+",0,"[3, 4]",[3.06],[O-]C(=O)/C=C\1/OC(=O)C=C1,"[-1, 0]"
C04432,KEGG,{},,0,[0],[],,[0]
C04433,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+",0,[18],[],C/C(=C\CCC(C)(O)C=C)/CO,[0]
C04434,KEGG,"{u'e-': 104, u'H': 3, u'C': 7, u'O': 7}","InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+",0,"[3, 4, 5, 6]","[4.16, 3.43, 2.48]",[O-]C(=O)C=C(CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C04435,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-",0,[16],[],CC(C)C(=C)C/C=C(/C)\C=O,[0]
C04437,KEGG,"{u'e-': 176, u'C': 10, u'H': 12, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16]","[13.98, 12.46, 6.51, 5.9, 3.4, 1.22]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc(CC(=O)[O-])c1,"[-5, -4, -3, -2, -1, 0, 1]"
C04438,KEGG,{},,0,[0],[],,[0]
C04441,KEGG,"{u'e-': 136, u'H': 16, u'C': 10, u'O': 4, u'N': 4}","InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1",3,"[13, 14, 15, 16, 17, 18, 19]","[12.52, 9.78, 9.17, 6.2, 2.23, 1.63]",[NH3+]C(CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04442,KEGG,"{u'e-': 134, u'H': 8, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)",1,"[7, 8, 9, 10, 11]","[13.31, 6.62, 2.98, 1.48]",OC(COP(=O)([O-])[O-])C(O)CC(=O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04443,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3",3,"[8, 9, 10, 11, 12]","[12.09, 8.66, 7.88, 6.38]",COc1c(oc2cc(=O)cc([O-])c2c1O)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C04444,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3",2,"[14, 15, 16]","[9.48, 7.15]",COc1cc(O)c2c(=O)c(OC)c(oc2c1)c1cc(O)c(OC)cc1,"[-2, -1, 0]"
C04445,KEGG,"{u'e-': 76, u'C': 5, u'H': 6, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)",0,"[6, 7, 8]","[3.8, 1.11]",[O-]C(=O)C1=NCCSC1,"[-1, 0, 1]"
C04446,KEGG,"{u'e-': 104, u'H': 10, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p+1",2,"[8, 9, 10, 11]","[11.66, 8.88, 1.94]",[NH3+]C(Cn1ccc(=O)c(O)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C04447,KEGG,"{u'e-': 96, u'H': 8, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)",0,"[8, 9]",[3.79],COc1c(C(=O)[O-])c(=O)n(C)cc1,"[-1, 0]"
C04448,KEGG,{},,0,[0],[],,[0]
C04451,KEGG,"{u'e-': 104, u'H': 3, u'C': 7, u'O': 7}","InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-",1,"[2, 3, 4, 5, 6]","[11.36, 5.45, 3.23, 1.99]",[O-]C(=O)C=C(CC(=O)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04452,KEGG,"{u'e-': 158, u'H': 15, u'C': 12, u'O': 8, u'N': 1}","InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1",2,"[13, 14, 15]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C04453,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C04454,KEGG,"{u'e-': 186, u'C': 9, u'H': 15, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1",2,"[13, 14, 15, 16, 17, 18]","[13.29, 12.69, 6.52, 1.53, 0.45]",Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C04457,KEGG,"{u'e-': 166, u'C': 9, u'H': 18, u'O': 8, u'N': 2, u'P': 1}","InChI=1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/t5-,6-,7+/m1/s1",1,"[17, 18, 19, 20, 21]","[9.57, 6.46, 3.4, 1.33]",C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)O[C@@H](CO)COP(=O)([O-])[O-],"[-2, -1, 0, 1, 2]"
C04458,KEGG,"{u'e-': 392, u'C': 21, u'H': 42, u'O': 18, u'N': 7, u'P': 2}","InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-,15-,16?,17?,18?,21+/m0/s1",4,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[12.24, 11.7, 11.19, 8.52, 6.45, 5.85, 1.42, 0.82]",C[NH2+][C@@H]1C(OC2C(OC3[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]3NC(=[NH2+])N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C04459,KEGG,{},,0,[0],[],,[0]
C04461,KEGG,"{u'e-': 198, u'C': 8, u'H': 13, u'O': 12, u'N': 1, u'P': 2}","InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8-/m1/s1",1,"[12, 13, 14, 15, 16, 17, 18]","[12.91, 6.63, 6.08, 5.47, 1.44, 0.82]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C04462,KEGG,"{u'e-': 152, u'H': 12, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1",0,"[12, 13, 14, 15, 16, 17]","[5.61, 4.31, 3.53, 2.77, 0.84]",[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04465,KEGG,"{u'e-': 718, u'H': 142, u'C': 76, u'O': 15}","InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1",4,"[138, 139, 140, 141, 142]","[13.46, 12.98, 12.43, 11.91]",CCCCCCCCCCCCCCC(C(O)CCCCCCC/C=C/CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04466,KEGG,{},,0,[0],[],,[0]
C04468,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1",1,"[11, 12]",[13.25],O[C@H]1C=Cc2c([C@H]1O)c1ccccc1cc2,"[-1, 0]"
C04469,KEGG,"{u'e-': 102, u'H': 17, u'C': 13, u'N': 1}","InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3",0,[17],[],CC(C)Cc1ccc(cc1)C(C)C#N,[0]
C04471,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1",1,"[6, 7, 8]","[12.55, 2.74]",O[C@@H](CC(=O)C(=O)[O-])[C@H](O)C=O,"[-2, -1, 0]"
C04473,KEGG,{},,0,[0],[],,[0]
C04475,KEGG,{},,0,[0],[],,[0]
C04476,KEGG,{},,0,[0],[],,[0]
C04477,KEGG,"{u'e-': 256, u'H': 8, u'C': 6, u'O': 18, u'P': 4}","InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+",0,"[8, 9, 10, 11, 12, 13, 14, 15, 16]","[6.65, 6.21, 5.85, 5.41, 1.59, 1.15, 0.79, 0.35]",O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C04478,KEGG,"{u'e-': 166, u'H': 12, u'C': 8, u'O': 11, u'P': 1}","InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[13.48, 12.64, 6.52, 3.06, 1.48]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04479,KEGG,"{u'e-': 112, u'H': 8, u'C': 9, u'O': 6}","InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1-,7-3+",1,"[7, 8, 9, 10]","[11.66, 4.18, 3.25]",[O-]C(=O)CCC(=O)C=CCC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C04480,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1-,5-4-",1,"[3, 4, 5, 6]","[11.39, 3.86, 2.99]",[O-]C(=O)C(=O)C(=CCC=O)C(=O)[O-],"[-3, -2, -1, 0]"
C04482,KEGG,{},,0,[0],[],,[0]
C04483,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[4.65],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C04484,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+",1,"[3, 4, 5, 6]","[11.29, 3.52, 2.75]",[O-]C(=O)C(=O)C=C(CC=O)C(=O)[O-],"[-3, -2, -1, 0]"
C04485,KEGG,"{u'e-': 144, u'H': 12, u'C': 14, u'S': 2, u'O': 2}","InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3",0,[12],[],CC(=O)OCCC#Cc1ccc(s1)c1cccs1,[0]
C04486,KEGG,"{u'e-': 122, u'H': 10, u'C': 12, u'S': 2, u'O': 1}","InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2",0,[10],[],OCCC#Cc1ccc(s1)c1cccs1,[0]
C04487,KEGG,{},,0,[0],[],,[0]
C04488,KEGG,"{u'e-': 418, u'C': 31, u'H': 44, u'O': 16, u'N': 6, u'P': 1}","InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1",1,"[43, 44, 45, 46, 47, 48]","[7.03, 4.3, 3.63, 2.92, 1.75]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)Nc2c(N1C)c(=O)nc(N)[nH]2,"[-4, -3, -2, -1, 0, 1]"
C04489,KEGG,"{u'e-': 378, u'H': 35, u'C': 30, u'O': 12, u'N': 9}","InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42]","[5.92, 5.26, 4.05, 3.57, 3.19, 2.81, 2.33]",CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])CNc2c1c(=O)nc(N)[nH]2,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04491,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.63, 12.6, 12.09, 11.46, 8.14, 7.46, 6.39]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04494,KEGG,"{u'e-': 348, u'C': 10, u'H': 12, u'O': 20, u'N': 5, u'P': 5}","InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16, 17, 18]","[7.73, 7.15, 6.05, 3.55, 3.03, 2.5, 1.74, 0.84]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)(O)[O-])[C@H]2O)c(=O)[nH]1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C04498,KEGG,"{u'e-': 148, u'H': 21, u'C': 14, u'O': 2, u'N': 4}","InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+",2,"[19, 20, 21, 22, 23]","[12.24, 9.51, 6.85, 4.81]",NC(=[NH2+])NCCCCNC(=O)C=Cc1ccc(O)cc1,"[-1, 0, 1, 2, 3]"
C04500,KEGG,"{u'e-': 390, u'C': 33, u'H': 57, u'O': 12, u'N': 1, u'P': 2}","InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1",1,"[56, 57, 58, 59, 60, 61]","[12.9, 5.66, 3.2, 1.89, 1.2]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0, 1, 2]"
C04501,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",1,"[13, 14, 15, 16, 17, 18]","[12.9, 6.32, 5.57, 1.59, 0.79]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C04502,KEGG,{},,0,[0],[],,[0]
C04503,KEGG,"{u'e-': 144, u'C': 4, u'H': 11, u'O': 7, u'N': 3, u'P': 2}","InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)",1,"[10, 11, 12, 13]","[11.16, 3.73, 1.9]",COP(=O)([O-])OCCNC(=[NH2+])NP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C04504,KEGG,{},,0,[0],[],,[0]
C04505,KEGG,{},,0,[0],[],,[0]
C04506,KEGG,{},,0,[0],[],,[0]
C04507,KEGG,"{u'e-': 594, u'H': 100, u'C': 61, u'O': 12, u'P': 2}","InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1",2,"[98, 99, 100, 101, 102]","[13.2, 12.21, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-4, -3, -2, -1, 0]"
C04508,KEGG,"{u'e-': 256, u'H': 23, u'C': 12, u'O': 16, u'P': 2}","InChI=1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6?,7-,8+,9+,10-,11+,12-/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26]","[13.74, 13.09, 12.2, 6.26, 1.98, 1.15]",OCC(O)COP(=O)([O-])OC[C@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04509,KEGG,"{u'e-': 470, u'H': 82, u'C': 50, u'O': 7, u'P': 2}","InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-",1,"[81, 82, 83, 84]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04510,KEGG,{},,0,[0],[],,[0]
C04511,KEGG,{},,0,[0],[],,[0]
C04512,KEGG,{},,0,[0],[],,[0]
C04514,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1",1,"[9, 10]",[13.2],O[C@H]1C=Cc2ccccc2[C@@H]1O,"[-1, 0]"
C04515,KEGG,{},,0,[0],[],,[0]
C04516,KEGG,"{u'e-': 408, u'H': 28, u'C': 34, u'O': 22}","InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1",7,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.46, 11.59, 10.99, 8.73, 8.3, 7.95, 7.52]",O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04517,KEGG,{},,0,[0],[],,[0]
C04518,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1",1,"[31, 32]",[13.42],C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C04520,KEGG,"{u'e-': 256, u'H': 8, u'C': 6, u'O': 18, u'P': 4}","InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1",0,"[8, 9, 10, 11, 12, 13, 14, 15, 16]","[6.58, 6.14, 5.77, 5.32, 1.51, 1.07, 0.69, 0.24]",O[C@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C04521,KEGG,"{u'e-': 154, u'H': 16, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6-,7+,8+,9+,11-/m0/s1",1,"[15, 16, 17, 18, 19]","[13.28, 5.66, 2.99, 2.07]",CC(=O)N[C@H]1[C@H]2O[C@](C[C@@H]1O)(O[C@@H]2[C@@H](O)CO)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04522,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)",0,"[4, 5]",[3.52],[O-]C(=O)CC1(Cl)OC(=O)C=C1,"[-1, 0]"
C04524,KEGG,"{u'e-': 158, u'H': 9, u'C': 14, u'O': 8}","InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)",4,"[5, 6, 7, 8, 9, 10]","[13.19, 12.1, 9.48, 8.47, 2.45]",Oc1cc(O)c(C(=O)[O-])c(OC(=O)c2cc(O)c(O)cc2)c1,"[-5, -4, -3, -2, -1, 0]"
C04525,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1",0,[46],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,[0]
C04526,KEGG,"{u'e-': 344, u'C': 21, u'H': 43, u'O': 14, u'N': 7, u'P': 1}","InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15?,16?,17-,18?,19?/m0/s1",3,"[40, 41, 42, 43, 44, 45]","[11.82, 11.23, 8.52, 6.13, 1.1]",C[NH2+][C@@H]1C(OC2[C@@H](CO)[C@H](C)OC2OC2[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-2, -1, 0, 1, 2, 3]"
C04527,KEGG,"{u'e-': 172, u'H': 11, u'C': 16, u'O': 8}","InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3",4,"[7, 8, 9, 10, 11, 12]","[12.82, 10.23, 8.83, 8.16, 6.89]",COc1c([O-])cc(O)c2c1oc(c(O)c2=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C04529,KEGG,"{u'e-': 188, u'H': 27, u'C': 17, u'O': 7}","InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1",1,"[26, 27, 28, 29, 30]","[13.72, 5.62, 4.24, 3.49]",CCCCCCCCCC[C@H](C(=O)[O-])[C@@](O)(CCC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04530,KEGG,"{u'e-': 232, u'H': 50, u'C': 29, u'O': 1}","InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24?,25+,26+,28-,29-/m1/s1",0,[50],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C04534,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10?,11-,12?/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.35, 12.81, 12.18, 11.25, 6.25, 1.22]",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)C1OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C04535,KEGG,"{u'e-': 98, u'H': 11, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3+,8-5-",1,"[10, 11, 12]","[11.96, 3.9]",CC(C)C(=O)C=CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C04536,KEGG,"{u'e-': 306, u'H': 35, u'C': 35, u'O': 4, u'N': 4}","InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;",0,"[35, 36, 37, 38]","[4.87, 4.21, 3.65]",COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=Cc3c(C)c(C=C)c([nH]3)C=c3[nH]c(=C2)c(C=C)c3C)C(=C1CCC(=O)[O-])C,"[-1, 0, 1, 2]"
C04537,KEGG,{},,0,[0],[],,[0]
C04539,KEGG,{},,0,[0],[],,[0]
C04540,KEGG,"{u'e-': 178, u'H': 21, u'C': 12, u'O': 8, u'N': 3}","InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[12.95, 9.61, 5.87, 4.86, 1.77, 1.26]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C04541,KEGG,"{u'e-': 204, u'H': 21, u'C': 18, u'O': 6, u'N': 4}","InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/t17-/m0/s1",1,"[20, 21]",[7.4],COC(=O)[C@@H]([NH3+])CCCN(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O,"[0, 1]"
C04542,KEGG,{},,0,[0],[],,[0]
C04543,KEGG,"{u'e-': 120, u'C': 8, u'H': 18, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)",1,"[17, 18, 19, 20]","[9.09, 3.56, 2.18]",CCCCS(=N)(=O)CCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C04544,KEGG,"{u'e-': 170, u'C': 11, u'H': 18, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",2,"[16, 17, 18, 19, 20, 21, 22, 23, 24]","[10.2, 9.43, 5.81, 4.87, 4.16, 2.5, 1.81, 0.7]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C04545,KEGG,{},,0,[0],[],,[0]
C04546,KEGG,"{u'e-': 102, u'H': 13, u'C': 8, u'O': 5}","InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1",0,"[13, 14]",[4.23],C[C@@H](O)CC(=O)O[C@H](C)CC(=O)[O-],"[-1, 0]"
C04547,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+",2,"[14, 15, 16]","[10.26, 9.66]",COc1c(O)ccc(/C=C/c2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C04548,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",2,"[12, 13, 14]","[9.76, 9.15]",C[NH2+]CC(O)c1ccc(O)cc1,"[-1, 0, 1]"
C04549,KEGG,{},,0,[0],[],,[0]
C04552,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3",3,"[13, 14, 15, 16]","[12.09, 8.62, 7.67]",COc1c(OC)c(O)c2c(=O)c(OC)c(oc2c1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C04553,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)",0,"[3, 4, 5, 6]","[3.98, 3.04, 0.76]",[O-]C(=O)C[C-]1OC(=O)C=C1C(=O)[O-],"[-3, -2, -1, 0]"
C04554,KEGG,"{u'e-': 240, u'H': 45, u'C': 27, u'O': 4}","InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1",0,"[45, 46]",[4.83],C[C@H](CCCC(C)C(=O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-1, 0]"
C04555,KEGG,"{u'e-': 198, u'H': 27, u'C': 19, u'S': 1, u'O': 5}","InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1",0,[27],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS(=O)(=O)[O-])[C@@H]1CCC2=O,[-1]
C04556,KEGG,"{u'e-': 114, u'C': 6, u'H': 8, u'O': 4, u'N': 3, u'P': 1}","InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)",1,"[7, 8, 9, 10, 11, 12]","[12.2, 6.94, 6.32, 3.32, 1.62]",Cc1ncc(COP(=O)([O-])[O-])c(N)n1,"[-3, -2, -1, 0, 1, 2]"
C04558,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)",1,"[6, 7, 8]","[8.16, 3.94]",CC1=CC(=O)OC1CC(=O)[O-],"[-2, -1, 0]"
C04559,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)",0,"[7, 8]",[4.01],CC1(CC(=O)[O-])OC(=O)C=C1,"[-1, 0]"
C04561,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1",0,[16],[],C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1,[0]
C04562,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1",0,[16],[],C[C@H](O)[C@H](C)C(=O)OCc1ccccc1,[0]
C04563,KEGG,"{u'e-': 296, u'H': 7, u'C': 6, u'O': 21, u'P': 5}","InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.53, 6.08, 5.71, 5.27, 1.46, 1.01, 0.64, 0.19]",O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-10, -9, -8, -7, -6, -5, -4, -3, -2]"
C04564,KEGG,{},,0,[0],[],,[0]
C04565,KEGG,{},,0,[0],[],,[0]
C04566,KEGG,{},,0,[0],[],,[0]
C04570,KEGG,{},,0,[0],[],,[0]
C04572,KEGG,"{u'e-': 200, u'C': 12, u'H': 19, u'O': 8, u'N': 4, u'S': 1}","InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1",2,"[17, 18, 19, 20, 21, 22, 23, 24]","[9.57, 8.42, 5.52, 3.82, 3.1, 1.82, 1.24]",CN(O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C04573,KEGG,"{u'e-': 322, u'C': 17, u'H': 22, u'O': 18, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.33, 12.61, 7.59, 5.59, 3.6, 2.94, 1.72]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04574,KEGG,"{u'e-': 508, u'H': 90, u'C': 55, u'O': 7, u'P': 2}","InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-",1,"[89, 90, 91, 92]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C04575,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1",2,"[5, 6, 7, 8]","[12.96, 9.61, 2.38]",OC[C@H](O)[C@@H](O)C(=O)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C04576,KEGG,"{u'e-': 486, u'H': 31, u'C': 41, u'O': 26}","InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1",8,"[23, 24, 25, 26, 27, 28, 29, 30, 31]","[13.76, 12.19, 11.23, 8.83, 8.44, 8.13, 7.83, 7.43]",Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C04577,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+",0,"[29, 30]",[4.82],CCCCCC(=O)C=CC=CC/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C04578,KEGG,"{u'e-': 206, u'H': 29, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1",2,"[27, 28, 29, 30]","[11.77, 8.76, 0.95]",CC[C@@]12C[C@@](O)([C@@H]3Nc4c(ccc(OC)c4)[C@]43CC[NH+](CC=C1)[C@@H]24)C(=O)OC,"[-1, 0, 1, 2]"
C04579,KEGG,"{u'e-': 296, u'H': 7, u'C': 6, u'O': 21, u'P': 5}","InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.53, 6.08, 5.71, 5.27, 1.46, 1.01, 0.64, 0.19]",O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-10, -9, -8, -7, -6, -5, -4, -3, -2]"
C04580,KEGG,"{u'e-': 154, u'H': 16, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1",2,"[14, 15, 16, 17, 18, 19]","[13.87, 12.87, 5.72, 3.45, 2.04]",CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04581,KEGG,"{u'e-': 180, u'H': 14, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3",4,"[10, 11, 12, 13, 14]","[12.64, 11.94, 8.59, 7.36]",COc1c(O)c(O)c2c(=O)c(OC)c(oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C04582,KEGG,"{u'e-': 136, u'C': 6, u'H': 11, u'O': 7, u'P': 1, u'S': 1}","InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1",1,"[10, 11, 12, 13]","[12.27, 6.21, 1.18]",CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C04583,KEGG,"{u'e-': 142, u'H': 14, u'C': 10, u'O': 5, u'N': 4}","InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7-,9-,10-/m1/s1",3,"[11, 12, 13, 14, 15, 16]","[13.9, 12.6, 11.92, 6.39, 2.32]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CN[C@@H]2O,"[-3, -2, -1, 0, 1, 2]"
C04584,KEGG,"{u'e-': 78, u'H': 4, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)",0,"[4, 5, 6]","[5.42, 2.43]",[O-]C(=O)C1=CC=CC(=O)C1=N,"[-1, 0, 1]"
C04586,KEGG,"{u'e-': 110, u'H': 16, u'C': 9, u'O': 5}","InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1",1,"[15, 16]",[12.22],CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC,"[-1, 0]"
C04587,KEGG,"{u'e-': 110, u'H': 16, u'C': 9, u'O': 5}","InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m0/s1",1,"[15, 16]",[12.22],CCOC(=O)[C@@H](C)[C@@H](O)C(=O)OCC,"[-1, 0]"
C04589,KEGG,"{u'e-': 396, u'C': 17, u'H': 23, u'O': 23, u'N': 3, u'P': 2, u'S': 2}","InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1",2,"[21, 22, 23, 24, 25, 26]","[12.56, 7.59, 5.23, 3.17, 1.73]",CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1]"
C04590,KEGG,"{u'e-': 242, u'H': 39, u'C': 23, u'O': 6, u'P': 1}","InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1",1,"[38, 39, 40, 41]","[13.7, 6.53, 1.51]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@H](O)COP(=O)([O-])[O-])/C)/C)/C)C,"[-3, -2, -1, 0]"
C04592,KEGG,"{u'e-': 68, u'H': 10, u'C': 7, u'O': 2}","InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1",1,"[9, 10]",[13.35],CC1=CC=C[C@H](O)[C@@H]1O,"[-1, 0]"
C04593,KEGG,"{u'e-': 108, u'H': 7, u'C': 7, u'O': 7}","InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1",1,"[6, 7, 8, 9, 10]","[13.92, 5.53, 4.81, 3.17]",C[C@@](O)([C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04594,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14+/t16-/m1/s1",0,"[29, 30]",[4.99],CCCCC[C@H]1O/C/1=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C04596,KEGG,"{u'e-': 160, u'H': 8, u'C': 14, u'Cl': 4}",InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,0,[8],[],ClC(=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)Cl,[0]
C04597,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3",1,"[23, 24]",[13.99],COc1c(OC)cc(cc1)C(O)C(CO)c1cc(OC)c(OC)cc1,"[-1, 0]"
C04598,KEGG,{},,0,[0],[],,[0]
C04599,KEGG,"{u'e-': 94, u'H': 16, u'C': 12, u'N': 1}","InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",1,"[15, 16]",[8.54],C[NH+]1CCC(=CC1)c1ccccc1,"[0, 1]"
C04604,KEGG,"{u'e-': 102, u'H': 5, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)",1,"[4, 5, 6, 7, 8]","[12.11, 5.09, 3.61, 2.12]",Cc1[nH+]cc(C(=O)[O-])c(C(=O)[O-])c1[O-],"[-3, -2, -1, 0, 1]"
C04606,KEGG,"{u'e-': 174, u'H': 14, u'C': 16, u'S': 2, u'O': 4}","InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3",0,[14],[],CC(=O)OCC(OC(=O)C)C#Cc1ccc(s1)c1cccs1,[0]
C04608,KEGG,"{u'e-': 226, u'H': 20, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",4,"[16, 17, 18, 19, 20]","[13.2, 12.2, 8.74, 7.3]",OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C04611,KEGG,"{u'e-': 248, u'H': 27, u'C': 21, u'O': 11, u'N': 1}","InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15+,16-,17+,18+,19-,20?,21?/m0/s1",5,"[22, 23, 24, 25, 26, 27]","[13.96, 13.45, 12.99, 12.55, 12.03]",O[C@H]1COC(OC2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04613,KEGG,"{u'e-': 306, u'C': 17, u'H': 23, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1",4,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.99, 12.83, 12.25, 7.59, 5.65, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)C1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04614,KEGG,{},,0,[0],[],,[0]
C04615,KEGG,"{u'e-': 584, u'C': 47, u'H': 80, u'O': 22, u'N': 2, u'P': 2}","InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43?,44-,45?,46-,47-/m1/s1",3,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.58, 13.01, 12.18, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04617,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1",0,"[5, 6, 7, 8]","[5.41, 4.68, 3.07]",O[C@@H]([C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C04618,KEGG,{},,0,[0],[],,[0]
C04619,KEGG,{},,0,[0],[],,[0]
C04620,KEGG,{},,0,[0],[],,[0]
C04621,KEGG,"{u'e-': 128, u'H': 8, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+",1,"[7, 8]",[10.24],NC(=O)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,"[-1, 0]"
C04622,KEGG,"{u'e-': 128, u'H': 8, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-",1,"[7, 8]",[10.24],NC(=O)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,"[-1, 0]"
C04623,KEGG,"{u'e-': 178, u'H': 9, u'C': 14, u'Cl': 5}","InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",0,[9],[],Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,[0]
C04625,KEGG,"{u'e-': 106, u'H': 3, u'C': 6, u'O': 4, u'Cl': 2}","InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)",0,"[3, 4]",[3.29],[O-]C(=O)CC1(Cl)OC(=O)C(=C1)Cl,"[-1, 0]"
C04627,KEGG,{},,0,[0],[],,[0]
C04628,KEGG,"{u'e-': 174, u'C': 11, u'H': 20, u'O': 6, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C11H22NO6PS/c1-8(19(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-20/h8,10,20H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24]","[10.21, 8.38, 6.05, 4.06, 1.8, 0.91]",C[C@H]([C@H](NC(=O)CCCCCCS)C(=O)[O-])P(=O)(O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C04630,KEGG,"{u'e-': 308, u'C': 17, u'H': 27, u'O': 15, u'N': 4, u'P': 2}","InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1",3,"[24, 25, 26, 27, 28, 29, 30, 31]","[12.56, 9.23, 7.59, 5.76, 3.18, 1.87, 1.17]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1[NH3+],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04631,KEGG,"{u'e-': 352, u'C': 20, u'H': 26, u'O': 19, u'N': 3, u'P': 2}","InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1",3,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.15, 12.44, 7.59, 5.65, 3.72, 3.03, 1.73]",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04632,KEGG,{},,0,[0],[],,[0]
C04633,KEGG,{},,0,[0],[],,[0]
C04634,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)",1,"[6, 7, 8]","[12.5, 3.55]",OC1C=CC=CC1(O)C(=O)[O-],"[-2, -1, 0]"
C04635,KEGG,{},,0,[0],[],,[0]
C04636,KEGG,{},,0,[0],[],,[0]
C04637,KEGG,{},,0,[0],[],,[0]
C04638,KEGG,"{u'e-': 394, u'H': 71, u'C': 43, u'O': 6, u'P': 1}","InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1",0,"[71, 72, 73]","[6.27, 1.25]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,"[-2, -1, 0]"
C04639,KEGG,"{u'e-': 170, u'C': 9, u'H': 13, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",1,"[12, 13, 14, 15, 16]","[12.57, 6.26, 4.34, 1.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])N1CCC(=O)NC1=O,"[-3, -2, -1, 0, 1]"
C04640,KEGG,"{u'e-': 164, u'C': 8, u'H': 14, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1",1,"[13, 14, 15, 16, 17, 18, 19]","[12.57, 6.92, 6.15, 3.82, 2.4, 1.07]",NC(=N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)CNC=O,"[-3, -2, -1, 0, 1, 2, 3]"
C04641,KEGG,"{u'e-': 176, u'H': 17, u'C': 9, u'O': 11, u'P': 1}","InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4?,5-,6+,7+,8-,9+/m1/s1",2,"[15, 16, 17, 18, 19]","[13.18, 12.21, 6.26, 1.24]",OCC(COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C04642,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2+",1,"[5, 6, 7, 8]","[11.55, 4.03, 3.2]",[O-]C(=O)CC(=CCC(=O)C(=O)[O-])C=O,"[-3, -2, -1, 0]"
C04643,KEGG,"{u'e-': 222, u'H': 37, u'C': 24, u'O': 5}","InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,20-,22-,23-,24+/m0/s1",0,"[37, 38]",[4.44],C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O,"[-1, 0]"
C04644,KEGG,"{u'e-': 630, u'C': 48, u'H': 76, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04645,KEGG,{},,0,[0],[],,[0]
C04646,KEGG,"{u'e-': 188, u'C': 10, u'H': 11, u'O': 7, u'N': 4, u'P': 1, u'S': 1}","InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1",3,"[8, 9, 10, 11, 12, 13, 14]","[13.98, 12.46, 7.55, 6.23, 1.3, 0.45]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=S,"[-5, -4, -3, -2, -1, 0, 1]"
C04648,KEGG,{},,0,[0],[],,[0]
C04649,KEGG,{},,0,[0],[],,[0]
C04650,KEGG,"{u'e-': 96, u'C': 5, u'H': 11, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1",1,"[10, 11, 12, 13]","[9.53, 2.73, 1.86]",CP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C04652,KEGG,"{u'e-': 546, u'C': 43, u'H': 75, u'O': 20, u'N': 3, u'P': 2}","InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1",3,"[72, 73, 74, 75, 76, 77, 78]","[13.12, 12.43, 7.59, 5.13, 3.17, 1.73]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-5, -4, -3, -2, -1, 0, 1]"
C04654,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1",0,"[31, 32]",[4.35],CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C04655,KEGG,"{u'e-': 180, u'H': 25, u'C': 16, u'O': 7}","InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1",1,"[24, 25, 26, 27, 28]","[13.72, 5.81, 5.13, 3.56]",CCCCCCCCCC[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C04656,KEGG,{},,0,[0],[],,[0]
C04657,KEGG,{},,0,[0],[],,[0]
C04660,KEGG,"{u'e-': 384, u'C': 21, u'H': 42, u'O': 17, u'N': 7, u'P': 2}","InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14?,15?,16-,17-,18?,19?/m0/s1",3,"[39, 40, 41, 42, 43, 44, 45, 46]","[11.88, 11.28, 8.52, 6.45, 5.85, 1.42, 0.82]",C[NH2+][C@@H]1C(OC2[C@@H](CO)[C@H](C)OC2OC2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](CO)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04661,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1",0,"[39, 40]",[4.48],C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C,"[-1, 0]"
C04662,KEGG,{},,0,[0],[],,[0]
C04663,KEGG,"{u'e-': 144, u'H': 13, u'C': 9, u'O': 6, u'N': 4}","InChI=1S/C9H14N4O6/c10-6-7(12-9(17)18)11-2-13(6)8-5(16)4(15)3(1-14)19-8/h2-5,8,12,14-16H,1,10H2,(H,17,18)/t3-,4-,5-,8-/m1/s1",2,"[11, 12, 13, 14, 15]","[13.89, 12.45, 6.61, 2.37]",Nc1c(NC(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C04665,KEGG,"{u'e-': 672, u'C': 60, u'H': 87, u'O': 15, u'N': 13, u'P': 1}","InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28?,32-,33-,34-,35+,39-,50?,51-,54?,55+,57-,58+,59+,60+;;/m1../s1",0,"[87, 88, 89, 90, 91, 92, 93, 94, 95]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(O)ccc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C04666,KEGG,"{u'e-': 124, u'C': 6, u'H': 9, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1",2,"[7, 8, 9, 10, 11, 12]","[13.39, 12.09, 6.78, 6.17, 1.48]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)c1c[nH]cn1,"[-4, -3, -2, -1, 0, 1]"
C04667,KEGG,{},,0,[0],[],,[0]
C04670,KEGG,"{u'e-': 84, u'H': 9, u'C': 7, u'O': 4}","InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1",1,"[8, 9, 10]","[13.41, 4.07]",O[C@H]1CC[C@@H](CC1=O)C(=O)[O-],"[-2, -1, 0]"
C04671,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1",0,"[31, 32]",[4.25],CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C04672,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14-/t16-/m0/s1",0,"[27, 28]",[4.99],CC/C=C\C[C@@H]1O/C/1=C\C=C/CCCCCCCC(=O)[O-],"[-1, 0]"
C04673,KEGG,"{u'e-': 116, u'H': 14, u'C': 7, u'O': 5, u'N': 3}","InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1",4,"[10, 11, 12, 13, 14]","[13.92, 13.18, 11.8, 9.85]",NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C04674,KEGG,"{u'e-': 268, u'C': 12, u'H': 18, u'O': 17, u'N': 1, u'S': 2}","InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12-/m1/s1",4,"[14, 15, 16, 17, 18, 19]","[13.33, 12.39, 11.61, 8.66, 3.02]",O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@H]1NS(=O)(=O)[O-],"[-7, -6, -5, -4, -3, -2]"
C04675,KEGG,"{u'e-': 514, u'C': 32, u'H': 47, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26?,30-,32?/m1/s1",0,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[6.14, 5.58, 4.97, 4.34, 3.71, 3.09, 1.89, 0.82]",CC(=CCCC(O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C04676,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C04677,KEGG,"{u'e-': 176, u'C': 9, u'H': 13, u'O': 8, u'N': 4, u'P': 1}","InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1",3,"[10, 11, 12, 13, 14, 15, 16, 17]","[13.98, 12.46, 7.35, 6.32, 5.6, 4.1, 1.22]",NC(=O)c1c(N)n(cn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04678,KEGG,"{u'e-': 350, u'C': 33, u'H': 57, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1",1,"[56, 57, 58, 59, 60]","[12.9, 5.76, 1.92, 1.28]",CC(CCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-2, -1, 0, 1, 2]"
C04679,KEGG,{},,0,[0],[],,[0]
C04680,KEGG,{},,0,[0],[],,[0]
C04681,KEGG,{},,0,[0],[],,[0]
C04682,KEGG,{},,0,[0],[],,[0]
C04683,KEGG,{},,0,[0],[],,[0]
C04684,KEGG,"{u'e-': 182, u'C': 16, u'H': 14, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)",0,"[14, 15, 16, 17, 18]","[5.33, 3.81, 1.58, 0.32]",[O-]C(=O)c1cc(OP(=O)([O-])CNC(=O)Cc2ccccc2)ccc1,"[-2, -1, 0, 1, 2]"
C04685,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18?/m0/s1",0,"[31, 32]",[4.45],CCCCC[C@H](O)C=C[C@H]1C=CC(=O)C1CCCCCCC(=O)[O-],"[-1, 0]"
C04686,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1",0,"[31, 32]",[4.38],CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C04687,KEGG,"{u'e-': 86, u'H': 11, u'C': 7, u'O': 4}","InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1",1,"[10, 11, 12]","[13.91, 4.26]",O[C@H]1CC[C@@H](C[C@H]1O)C(=O)[O-],"[-2, -1, 0]"
C04688,KEGG,{},,0,[0],[],,[0]
C04690,KEGG,"{u'e-': 114, u'H': 9, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b5-2-",0,"[9, 10, 11, 12, 13]","[5.71, 4.25, 3.56, 2.72]",CC(=O)NC=C(C(CO)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C04691,KEGG,"{u'e-': 150, u'H': 10, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1",2,"[8, 9, 10, 11, 12, 13]","[13.98, 12.88, 6.66, 2.92, 1.47]",O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)CC(=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04692,KEGG,"{u'e-': 144, u'H': 18, u'C': 11, u'O': 4, u'N': 4}","InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1",3,"[15, 16, 17, 18, 19, 20, 21]","[12.53, 10.59, 9.4, 5.98, 2.09, 1.42]",C[NH2+]C(CCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C04695,KEGG,"{u'e-': 264, u'H': 29, u'C': 22, u'O': 12, u'N': 1}","InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-17(30)15(28)20(16(29)18(21)31)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17-,18+,19-,20-,21?,22?/m1/s1",5,"[24, 25, 26, 27, 28, 29]","[13.9, 13.36, 12.93, 12.52, 12.01]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04696,KEGG,{},,0,[0],[],,[0]
C04698,KEGG,"{u'e-': 182, u'H': 24, u'C': 13, u'O': 10}","InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11?,12?,13+/m0/s1",3,"[21, 22, 23, 24]","[13.31, 12.72, 12.1]",CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C04700,KEGG,"{u'e-': 530, u'C': 34, u'H': 52, u'O': 24, u'N': 7, u'P': 2}","InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[10.21, 4.89, 4.31, 3.89, 3.52, 3.16, 2.74, 1.71]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04702,KEGG,"{u'e-': 606, u'C': 40, u'H': 62, u'O': 26, u'N': 9, u'P': 2}","InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[4.77, 4.27, 3.91, 3.61, 3.32, 3.02, 2.63, 1.69]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C04703,KEGG,"{u'e-': 176, u'H': 17, u'C': 9, u'O': 11, u'P': 1}","InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1",3,"[14, 15, 16, 17, 18, 19]","[13.74, 13.09, 12.2, 6.53, 1.51]",OC[C@H]1O[C@H](OC[C@@H](O)COP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04706,KEGG,"{u'e-': 88, u'H': 2, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+",0,"[2, 3]",[2.68],[O-]C(=O)/C=C\1/OC(=O)C(=C1)Cl,"[-1, 0]"
C04707,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1",0,"[29, 30]",[4.3],CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C04708,KEGG,{},,0,[0],[],,[0]
C04709,KEGG,"{u'e-': 384, u'C': 21, u'H': 42, u'O': 17, u'N': 7, u'P': 2}","InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15?,16?,17-,18?,19?/m0/s1",3,"[39, 40, 41, 42, 43, 44, 45, 46]","[11.86, 11.26, 8.12, 6.78, 6.06, 1.78, 1.03]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1[C@@H](COP(=O)([O-])[O-])[C@H](C)OC1OC1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]1NC(=[NH2+])N,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04711,KEGG,"{u'e-': 152, u'H': 12, u'C': 14, u'S': 2, u'O': 3}","InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3",1,"[11, 12]",[12.64],CC(=O)OCC(O)C#Cc1ccc(s1)c1cccs1,"[-1, 0]"
C04712,KEGG,"{u'e-': 216, u'C': 16, u'H': 16, u'O': 9, u'N': 2, u'S': 1}","InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1",1,"[15, 16, 17, 18, 19, 20]","[12.82, 5.38, 3.71, 2.78, 0.38]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)C(=O)[O-])C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C04713,KEGG,"{u'e-': 218, u'C': 15, u'H': 20, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1",2,"[18, 19, 20, 21, 22, 23]","[13.98, 12.46, 6.27, 4.83, 1.22]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1)C,"[-4, -3, -2, -1, 0, 1]"
C04714,KEGG,{},,0,[0],[],,[0]
C04715,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@](C)(CO)O2,[0]
C04717,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1",1,"[30, 31, 32]","[11.71, 4.99]",CCCCC[C@H](OO)/C=C/C=C\CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C04718,KEGG,"{u'e-': 100, u'H': 16, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)OC2(C)CCC1CC(=O)O2,[0]
C04719,KEGG,"{u'e-': 210, u'H': 18, u'C': 20, u'O': 9}","InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1",3,"[15, 16, 17, 18]","[13.2, 12.2, 8.63]",OC[C@H]1O[C@@H](Oc2c(O)c3c(cc2)C(=O)c2ccccc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C04720,KEGG,"{u'e-': 110, u'H': 9, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3",2,"[7, 8, 9]","[10.8, 7.85]",COc1cc2c(cc1)N(O)C(=O)C(O)O2,"[-2, -1, 0]"
C04721,KEGG,"{u'e-': 246, u'H': 42, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17+,18-,19+,20-,21-,22-,25-,26+/m0/s1",0,"[42, 43, 44, 45]","[5.99, 3.84, 1.96]",C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0, 1, 2]"
C04722,KEGG,"{u'e-': 248, u'H': 45, u'C': 27, u'O': 5}","InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19?,20?,21?,22-,23+,24?,26+,27-/m1/s1",0,"[45, 46]",[4.62],C[C@H](CCCC(C)C(=O)[O-])C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,"[-1, 0]"
C04724,KEGG,"{u'e-': 758, u'H': 120, u'C': 73, u'O': 21, u'P': 2}","InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70-,71-,72?,73+/m0/s1",5,"[115, 116, 117, 118, 119, 120, 121, 122]","[13.73, 13.18, 12.66, 12.25, 11.8, 3.17, 1.73]",C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04725,KEGG,{},,0,[0],[],,[0]
C04726,KEGG,{},,0,[0],[],,[0]
C04727,KEGG,{},,0,[0],[],,[0]
C04728,KEGG,{},,0,[0],[],,[0]
C04729,KEGG,"{u'e-': 88, u'H': 2, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-",0,"[2, 3]",[2.68],[O-]C(=O)/C=C/1\OC(=O)C(=C1)Cl,"[-1, 0]"
C04730,KEGG,{},,0,[0],[],,[0]
C04731,KEGG,"{u'e-': 102, u'H': 15, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",0,"[15, 16]",[2.77],CN1(=O)CCC(=CC1)c1ccccc1,"[0, 1]"
C04732,KEGG,"{u'e-': 146, u'H': 16, u'C': 9, u'O': 6, u'N': 4}","InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1",2,"[14, 15, 16, 17]","[13.28, 12.68, 0.49]",Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O,"[-2, -1, 0, 1]"
C04733,KEGG,"{u'e-': 184, u'H': 14, u'C': 12, u'O': 12}","InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11+,12-/m0/s1",3,"[11, 12, 13, 14, 15, 16]","[13.0, 12.28, 11.28, 3.47, 2.8]",O[C@@H]1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04734,KEGG,"{u'e-': 190, u'C': 10, u'H': 13, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[13.61, 12.44, 6.25, 3.51, 1.98, 1.14]",NC(=O)c1c(NC=O)n(cn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C04735,KEGG,{},,0,[0],[],,[0]
C04736,KEGG,{},,0,[0],[],,[0]
C04737,KEGG,{},,0,[0],[],,[0]
C04738,KEGG,"{u'e-': 442, u'C': 31, u'H': 51, u'O': 19, u'N': 3, u'P': 2}","InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1",3,"[48, 49, 50, 51, 52, 53, 54]","[13.12, 12.43, 7.59, 5.62, 3.18, 1.73]",CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C,"[-5, -4, -3, -2, -1, 0, 1]"
C04739,KEGG,"{u'e-': 442, u'C': 23, u'H': 35, u'O': 25, u'N': 3, u'P': 3}","InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1",4,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.93, 12.84, 12.15, 7.59, 5.64, 3.19, 1.96, 1.36]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C04740,KEGG,{},,0,[0],[],,[0]
C04741,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1",0,"[33, 34]",[4.35],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C04742,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1",0,"[31, 32]",[4.82],CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C04744,KEGG,"{u'e-': 96, u'H': 9, u'C': 6, u'O': 2, u'N': 5}","InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)",1,"[8, 9, 10]","[10.44, 1.77]",CN(C=O)c1c(N)[nH]c(N)nc1=O,"[-1, 0, 1]"
C04746,KEGG,"{u'e-': 238, u'H': 45, u'C': 28, u'O': 3}","InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1",0,"[45, 46]",[4.6],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-],"[-1, 0]"
C04747,KEGG,{},,0,[0],[],,[0]
C04748,KEGG,{},,0,[0],[],,[0]
C04749,KEGG,{},,0,[0],[],,[0]
C04750,KEGG,{},,0,[0],[],,[0]
C04751,KEGG,"{u'e-': 176, u'C': 9, u'H': 12, u'O': 9, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15]","[13.98, 12.46, 7.11, 6.19, 2.14, 1.17]",Nc1c([nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C04752,KEGG,"{u'e-': 154, u'C': 6, u'H': 9, u'O': 7, u'N': 3, u'P': 2}","InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)",2,"[7, 8, 9, 10, 11, 12, 13]","[12.19, 7.48, 6.52, 3.56, 2.95, 1.74]",Cc1ncc(COP(=O)([O-])OP(=O)(O)[O-])c(N)n1,"[-4, -3, -2, -1, 0, 1, 2]"
C04755,KEGG,{},,0,[0],[],,[0]
C04756,KEGG,{},,0,[0],[],,[0]
C04758,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1",1,"[28, 29, 30]","[12.33, 4.4]",CCCCCC(=O)C=C[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)CC1=O,"[-2, -1, 0]"
C04759,KEGG,{},,0,[0],[],,[0]
C04760,KEGG,"{u'e-': 638, u'C': 48, u'H': 76, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29?,30?,31?,32-,33-,34+,36?,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04763,KEGG,{},,0,[0],[],,[0]
C04767,KEGG,"{u'e-': 258, u'C': 14, u'H': 29, u'O': 11, u'N': 6, u'P': 1}","InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8?,9-,10-,11?,14+/m0/s1",4,"[25, 26, 27, 28, 29, 30, 31]","[13.2, 12.14, 11.67, 11.19, 6.18, 1.15]",C[C@@H]1OC(OC2[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)[C@H](O)[C@@]1(O)CO,"[-4, -3, -2, -1, 0, 1, 2]"
C04768,KEGG,{},,0,[0],[],,[0]
C04771,KEGG,"{u'e-': 104, u'H': 10, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",2,"[8, 9, 10, 11]","[11.66, 8.88, 1.94]",[NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C04772,KEGG,{},,0,[0],[],,[0]
C04773,KEGG,"{u'e-': 96, u'H': 8, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)",1,"[7, 8, 9, 10]","[9.6, 6.01, 1.84]",Cc1ncc(C(=O)[O-])c(CO)c1O,"[-2, -1, 0, 1]"
C04775,KEGG,{},,0,[0],[],,[0]
C04776,KEGG,{},,0,[0],[],,[0]
C04778,KEGG,"{u'e-': 188, u'C': 14, u'H': 17, u'O': 7, u'N': 2, u'P': 1}","InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1",2,"[15, 16, 17, 18, 19, 20]","[13.98, 12.46, 6.44, 5.81, 1.22]",Cc1c(C)cc2n(cnc2c1)[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C04779,KEGG,{},,0,[0],[],,[0]
C04780,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",0,"[29, 30]",[4.72],CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)[O-])CCC1=O,"[-1, 0]"
C04783,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+",1,"[5, 6, 7, 8]","[13.45, 4.21, 3.44]",O[C@H]1C=C(C(=O)[O-])C(=C[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C04785,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1",1,"[28, 29, 30]","[11.71, 4.99]",CC/C=C\C[C@H](OO)/C=C/C=C\CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C04787,KEGG,"{u'e-': 398, u'H': 40, u'C': 33, u'O': 20}","InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1",6,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.64, 12.77, 12.35, 11.95, 11.41, 7.99, 6.65]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04789,KEGG,{},,0,[0],[],,[0]
C04790,KEGG,{},,0,[0],[],,[0]
C04791,KEGG,{},,0,[0],[],,[0]
C04792,KEGG,{},,0,[0],[],,[0]
C04793,KEGG,"{u'e-': 170, u'H': 24, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1",2,"[22, 23, 24]","[12.93, 9.44]",Cc1c(CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O)c(O)c(O)cc1,"[-2, -1, 0]"
C04794,KEGG,"{u'e-': 200, u'H': 20, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1",3,"[17, 18, 19, 20, 21, 22, 23]","[13.18, 12.38, 11.63, 5.6, 3.11, 1.24]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C04796,KEGG,"{u'e-': 120, u'H': 10, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1",2,"[8, 9, 10, 11, 12]","[11.57, 9.26, 3.6, 1.75]",[NH3+][C@@H](C=C(CC=O)CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C04797,KEGG,"{u'e-': 120, u'H': 10, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1",2,"[8, 9, 10, 11, 12]","[11.65, 9.06, 3.6, 1.75]",[NH3+][C@@H](CC(=CCC(=O)C(=O)[O-])C=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C04798,KEGG,"{u'e-': 130, u'C': 10, u'Cl': 1, u'H': 8, u'O': 3, u'N': 3}","InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2",2,"[6, 7, 8]","[12.02, 8.27]",Nc1c(Cl)c(=O)n(nc1)c1c(O)c(O)ccc1,"[-2, -1, 0]"
C04799,KEGG,{},,0,[0],[],,[0]
C04800,KEGG,{},,0,[0],[],,[0]
C04801,KEGG,{},,0,[0],[],,[0]
C04802,KEGG,{},,0,[0],[],,[0]
C04804,KEGG,"{u'e-': 590, u'C': 38, u'H': 56, u'O': 27, u'N': 8, u'P': 2}","InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[4.77, 4.33, 4.0, 3.71, 3.43, 3.12, 2.71, 1.7]",C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04805,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1",0,"[31, 32]",[4.58],CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C04806,KEGG,"{u'e-': 348, u'H': 44, u'C': 32, u'O': 13, u'N': 1}","InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17?,18?,19?,20-,21?,22-,23-,24-,25+,26+,27-,28+,30?,31-,32?/m1/s1",3,"[41, 42, 43, 44, 45, 46, 47]","[13.49, 12.94, 12.16, 5.92, 3.31, 1.79]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1CCC2C3CCc4c(ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])c4)C3CCC12C,"[-4, -3, -2, -1, 0, 1, 2]"
C04807,KEGG,"{u'e-': 182, u'C': 7, u'H': 9, u'O': 8, u'N': 5, u'P': 2}","InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)",2,"[7, 8, 9, 10, 11, 12]","[13.1, 7.52, 3.46, 2.84, 1.8]",Nc1nc(=O)c2c(NCC(=N2)COP(=O)([O-])OP(=O)(O)[O-])[nH]1,"[-4, -3, -2, -1, 0, 1]"
C04808,KEGG,"{u'e-': 828, u'H': 130, u'C': 79, u'O': 24, u'P': 2}","InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73?,74?,75+,76?,77+,78?,79-/m1/s1",5,"[125, 126, 127, 128, 129, 130, 131, 132]","[13.45, 13.02, 12.61, 12.24, 11.8, 3.17, 1.73]",C[C@H]1OC(OC2[C@H](O)[C@@H](CO)OC(OC3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04809,KEGG,{},,0,[0],[],,[0]
C04810,KEGG,{},,0,[0],[],,[0]
C04811,KEGG,"{u'e-': 214, u'C': 12, u'H': 18, u'O': 9, u'N': 5, u'P': 1}","InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/t5-,8-,9-,12-/m1/s1",3,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.99, 12.75, 12.16, 6.3, 5.26, 4.26, 1.23]",NC(=O)CCC(=O)Nc1c(N)n(cn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04812,KEGG,"{u'e-': 158, u'C': 7, u'H': 17, u'O': 7, u'N': 4, u'P': 1}","InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1",3,"[14, 15, 16, 17, 18, 19]","[12.98, 11.67, 8.33, 6.2, 1.17]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C04814,KEGG,"{u'e-': 240, u'H': 50, u'C': 29, u'O': 2}","InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29-/m1/s1",0,[50],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C04815,KEGG,"{u'e-': 84, u'H': 10, u'C': 7, u'O': 4}","InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m1/s1",2,"[8, 9, 10]","[13.3, 8.84]",OC[C@H]1CCC(O)C(=O)C1=O,"[-2, -1, 0]"
C04816,KEGG,{},,0,[0],[],,[0]
C04817,KEGG,{},,0,[0],[],,[0]
C04818,KEGG,{},,0,[0],[],,[0]
C04819,KEGG,"{u'e-': 558, u'H': 75, u'C': 42, u'O': 22, u'N': 8}","InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/t16-,17+,18-,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32?,33?,34+,40?,41?,42?/m0/s1",1,"[74, 75, 76, 77, 78, 79, 80, 81, 82]","[10.21, 6.05, 5.43, 4.72, 4.25, 3.83, 3.41, 2.92]",CC[NH2+][C@H]1C(O)O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C04822,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1",1,"[30, 31, 32]","[11.71, 4.39]",CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)[O-])OO,"[-2, -1, 0]"
C04823,KEGG,"{u'e-': 236, u'C': 13, u'H': 15, u'O': 12, u'N': 4, u'P': 1}","InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1",2,"[13, 14, 15, 16, 17, 18, 19, 20]","[12.6, 7.25, 6.3, 5.58, 4.77, 3.08, 1.22]",Nc1c(ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04824,KEGG,"{u'e-': 388, u'C': 34, u'H': 64, u'O': 12, u'N': 1, u'P': 1}","InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26?,27?,28-,31-,32-,33-,34-/m1/s1",1,"[63, 64, 65, 66, 67, 68]","[13.03, 6.18, 5.13, 1.6, 0.83]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-3, -2, -1, 0, 1, 2]"
C04825,KEGG,{},,0,[0],[],,[0]
C04827,KEGG,{},,0,[0],[],,[0]
C04829,KEGG,{},,0,[0],[],,[0]
C04830,KEGG,"{u'e-': 702, u'C': 69, u'H': 113, u'O': 17, u'N': 1, u'P': 2}","InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67?,68-,69?/m1/s1",3,"[110, 111, 112, 113, 114, 115, 116]","[13.56, 13.0, 12.18, 5.53, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-5, -4, -3, -2, -1, 0, 1]"
C04831,KEGG,"{u'e-': 196, u'H': 19, u'C': 15, u'O': 10, u'N': 1}","InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15+/m1/s1",3,"[16, 17, 18, 19]","[13.2, 12.21, 7.85]",COc1cc2c(cc1)N(O)C(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2,"[-3, -2, -1, 0]"
C04832,KEGG,"{u'e-': 254, u'C': 13, u'H': 22, u'O': 10, u'N': 1, u'P': 1, u'S': 3}","InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1",0,"[22, 23, 24, 25, 26, 27]","[6.45, 5.64, 3.9, 1.25, 0.24]",C[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CCCCCCSSCCS(=O)(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C04833,KEGG,{},,0,[0],[],,[0]
C04834,KEGG,"{u'e-': 146, u'H': 25, u'C': 16, u'O': 3}","InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1",0,"[25, 26]",[5.06],CC[C@]1(C)O[C@@H]1CC/C(=C/CC/C(=C/C(=O)[O-])/C)/C,"[-1, 0]"
C04835,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8?/t16-,17-,18-,19+/m1/s1",0,"[29, 30]",[4.43],CCCCCC(=O)C=C[C@H]1[C@H](O)C[C@@H]2OC(=CCCCC(=O)[O-])C[C@H]12,"[-1, 0]"
C04839,KEGG,"{u'e-': 212, u'H': 19, u'C': 12, u'S': 1, u'O': 13}","InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/t3-,4-,5+,6-,7-,8+,9+,10?,11+,12?/m1/s1",4,"[15, 16, 17, 18, 19]","[13.52, 12.98, 12.28, 11.27]",OC[C@H]1O[C@H](O)[C@H](O)C(OC2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1OS(=O)(=O)[O-],"[-5, -4, -3, -2, -1]"
C04840,KEGG,"{u'e-': 246, u'H': 47, u'C': 29, u'O': 3}","InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1",0,"[47, 48]",[4.59],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C(=O)[O-])[C@H]3CC[C@]12C,"[-1, 0]"
C04843,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1",1,"[32, 33, 34]","[13.61, 4.68]",CCCCC/C=C\C[C@H](O)C(O)/C=C/C(O)C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C04844,KEGG,"{u'e-': 186, u'H': 23, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6-/t12-,13-,19-/m0/s1",1,"[22, 23, 24]","[11.56, 3.73]",CC(=CCC(=O)C(=O)[O-])C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O,"[-2, -1, 0]"
C04845,KEGG,{},,0,[0],[],,[0]
C04847,KEGG,"{u'e-': 290, u'H': 35, u'C': 20, u'O': 16, u'N': 1}","InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16?,17?,18-,19?,20?/m1/s1",6,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.77, 13.32, 12.93, 12.49, 12.07, 11.52, 5.52]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)C(OC2O[C@H](CO)[C@H](O)C(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04848,KEGG,{},,0,[0],[],,[0]
C04849,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1",0,"[31, 32]",[4.68],CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/C(O)C/C=C\CCCC(=O)[O-],"[-1, 0]"
C04850,KEGG,{},,0,[0],[],,[0]
C04851,KEGG,"{u'e-': 906, u'C': 86, u'H': 140, u'O': 21, u'N': 7, u'P': 2}","InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1",0,"[140, 141, 142, 143, 144, 145, 146, 147, 148]","[4.77, 4.27, 3.91, 3.61, 3.32, 3.02, 2.63, 1.69]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C04853,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1",0,"[31, 32]",[4.65],OCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C04855,KEGG,{},,0,[0],[],,[0]
C04856,KEGG,"{u'e-': 356, u'C': 21, u'H': 29, u'O': 15, u'N': 7, u'P': 2}","InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1",2,"[27, 28, 29, 30, 31, 32, 33]","[12.72, 11.97, 5.0, 3.26, 1.88, 0.52]",NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)C(O)CC1,"[-4, -3, -2, -1, 0, 1, 2]"
C04858,KEGG,"{u'e-': 296, u'H': 28, u'C': 26, u'O': 14}","InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22?,23+,24-,25?,26-/m1/s1",5,"[23, 24, 25, 26, 27, 28]","[13.29, 12.65, 11.81, 8.74, 7.3]",OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)C(OC2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C04859,KEGG,"{u'e-': 322, u'H': 52, u'C': 33, u'O': 9}","InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1",2,"[50, 51, 52]","[13.17, 12.21]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@](C)(CO)O2,"[-2, -1, 0]"
C04861,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18?,19?,20?,21?,22?,23?,24?/m1/s1",7,"[35, 36, 37, 38, 39, 40, 41, 42]","[13.88, 13.41, 13.05, 12.71, 12.35, 11.94, 11.23]",OC[C@H]1OC(O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C04862,KEGG,"{u'e-': 434, u'C': 40, u'H': 84, u'O': 7, u'N': 1, u'P': 2, u'S': 1}","InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1",0,"[84, 85, 86]","[1.92, 1.01]",CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OP(=O)([O-])CCCCCCCCCCCCCCCC,"[-1, 0, 1]"
C04864,KEGG,"{u'e-': 240, u'C': 14, u'H': 19, u'O': 14, u'N': 1, u'S': 1}","InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1",2,"[17, 18, 19, 20, 21, 22]","[12.45, 11.65, 5.36, 2.87, 0.97]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C04865,KEGG,"{u'e-': 240, u'C': 14, u'H': 19, u'O': 14, u'N': 1, u'S': 1}","InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1",3,"[16, 17, 18, 19, 20, 21]","[13.17, 12.38, 11.63, 5.36, 3.11]",CC(=O)N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04866,KEGG,{},,0,[0],[],,[0]
C04867,KEGG,"{u'e-': 154, u'H': 28, u'C': 17, u'O': 3}","InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1",0,[28],[],CC[C@]1(C)O[C@@H]1CC/C(=C/CC/C(=C/C(=O)OC)/C)/C,[0]
C04871,KEGG,"{u'e-': 184, u'C': 15, u'F': 3, u'H': 10, u'Cl': 1, u'O': 4, u'N': 1}","InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)",0,"[10, 11]",[2.78],CC(Oc1ccc(Oc2c(Cl)cc(cn2)C(F)(F)F)cc1)C(=O)[O-],"[-1, 0]"
C04872,KEGG,{},,0,[0],[],,[0]
C04873,KEGG,"{u'e-': 408, u'C': 40, u'H': 83, u'O': 5, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1",0,"[83, 84, 85, 86]","[5.94, 3.58, 1.77]",CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,"[0, 1, 2, 3]"
C04874,KEGG,"{u'e-': 134, u'H': 13, u'C': 9, u'O': 4, u'N': 5}","InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1",2,"[11, 12, 13, 14]","[13.28, 10.54, 2.91]",Nc1nc(=O)c2c(NCC(N2)[C@H](O)C(=O)CO)[nH]1,"[-2, -1, 0, 1]"
C04875,KEGG,"{u'e-': 160, u'H': 28, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3",2,"[26, 27, 28]","[13.93, 9.76]",CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2O,"[-1, 0, 1]"
C04876,KEGG,"{u'e-': 454, u'H': 52, u'C': 33, u'O': 20, u'N': 6}","InChI=1S/C33H54N6O20/c1-11(26(47)39-17(30(53)54)8-9-19(43)38-16(29(51)52)7-5-6-15(34)28(49)50)35-27(48)12(2)56-25-21(37-14(4)42)31(55)58-33(24(25)46)59-32-20(36-13(3)41)23(45)22(44)18(10-40)57-32/h11-12,15-18,20-25,31-33,40,44-46,55H,5-10,34H2,1-4H3,(H,35,48)(H,36,41)(H,37,42)(H,38,43)(H,39,47)(H,49,50)(H,51,52)(H,53,54)/t11-,12+,15?,16-,17+,18+,20+,21+,22+,23+,24-,25+,31?,32+,33+/m0/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[6.09, 5.61, 5.18, 4.55, 4.11, 3.73, 3.34, 2.84]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)OC(O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C04877,KEGG,"{u'e-': 552, u'C': 35, u'H': 51, u'O': 26, u'N': 7, u'P': 2}","InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14-,16-,17+,18?,19-,20-,23-,24-,25-,26-,27-,30-,34-/m1/s1",0,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[5.74, 4.57, 4.13, 3.79, 3.48, 3.14, 2.73, 1.7]",C[C@@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)NC(CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04880,KEGG,{},,0,[0],[],,[0]
C04881,KEGG,"{u'e-': 724, u'C': 71, u'H': 116, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69?,70?,71-/m1/s1",2,"[114, 115, 116, 117, 118, 119, 120]","[13.43, 12.78, 5.85, 5.25, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C04882,KEGG,"{u'e-': 628, u'C': 41, u'H': 61, u'O': 28, u'N': 9, u'P': 2}","InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1",0,"[61, 62, 63, 64, 65, 66, 67, 68, 69]","[4.8, 4.33, 3.99, 3.69, 3.41, 3.1, 2.7, 1.7]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C04883,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3",1,"[25, 26]",[9.66],CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2=O,"[0, 1]"
C04884,KEGG,{},,0,[0],[],,[0]
C04885,KEGG,{},,0,[0],[],,[0]
C04886,KEGG,"{u'e-': 358, u'H': 41, u'C': 25, u'O': 19, u'N': 2}","InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20?,21+,22+,23?,25+/m0/s1",3,"[38, 39, 40, 41, 42, 43, 44, 45]","[13.23, 12.32, 11.62, 5.87, 5.27, 2.93, 1.97]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)C(OC2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O3)[C@H](O)[C@H](O)CO)C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C04887,KEGG,{},,0,[0],[],,[0]
C04890,KEGG,{},,0,[0],[],,[0]
C04891,KEGG,{},,0,[0],[],,[0]
C04894,KEGG,"{u'e-': 644, u'C': 43, u'H': 67, u'O': 27, u'N': 10, u'P': 2}","InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/t17-,18+,19-,20+,21+,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1",0,"[67, 68, 69, 70, 71, 72, 73, 74, 75]","[4.8, 4.33, 3.99, 3.69, 3.41, 3.1, 2.7, 1.7]",C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C04895,KEGG,"{u'e-': 254, u'C': 9, u'H': 13, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[12.94, 7.42, 3.5, 2.96, 2.43, 0.85]",Nc1nc(=O)c2c(NCC(=N2)[C@H](O)[C@H](O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[nH]1,"[-5, -4, -3, -2, -1, 0, 1]"
C04896,KEGG,"{u'e-': 300, u'C': 15, u'H': 21, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[12.99, 12.37, 6.75, 6.26, 5.78, 1.69, 1.21, 0.73]",NC(=O)c1c(NC=N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n(cn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C04898,KEGG,{},,0,[0],[],,[0]
C04899,KEGG,"{u'e-': 396, u'C': 21, u'H': 28, u'O': 18, u'N': 7, u'P': 3}","InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1",1,"[27, 28, 29, 30, 31, 32, 33, 34]","[12.09, 5.79, 4.92, 3.26, 1.9, 0.88, 0.29]",NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)C(O)CC1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04900,KEGG,"{u'e-': 424, u'H': 31, u'C': 33, u'O': 24}","InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27?,31+,32?,33+/m0/s1",2,"[29, 30, 31, 32, 33, 34]","[9.4, 7.31, 3.42, 2.94, 2.45]",O[C@@H]1[C@@H](O)C(OC2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc2)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C04901,KEGG,{},,0,[0],[],,[0]
C04902,KEGG,{},,0,[0],[],,[0]
C04903,KEGG,{},,0,[0],[],,[0]
C04904,KEGG,"{u'e-': 500, u'H': 59, u'C': 37, u'O': 21, u'N': 7}","InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28?,29+,36-,37?/m0/s1",0,"[59, 60, 61, 62, 63, 64, 65, 66, 67]","[5.99, 5.43, 4.72, 4.32, 3.97, 3.65, 3.29, 2.82]",C[C@@H](NC(=O)[C@H](CCCC([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](O)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C04905,KEGG,"{u'e-': 138, u'H': 19, u'C': 14, u'O': 1, u'N': 4}","InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1",1,"[18, 19, 20, 21]","[11.59, 6.24, 2.9]",Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1,"[0, 1, 2, 3]"
C04906,KEGG,{},,0,[0],[],,[0]
C04907,KEGG,{},,0,[0],[],,[0]
C04908,KEGG,"{u'e-': 138, u'H': 18, u'C': 14, u'O': 2, u'N': 3}","InChI=1S/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H",1,"[17, 18, 19]","[11.68, 0.57]",Cc1nc(=O)c(C[n+]2cccc(CCO)c2C)c[nH]1,"[0, 1, 2]"
C04909,KEGG,{},,0,[0],[],,[0]
C04910,KEGG,{},,0,[0],[],,[0]
C04911,KEGG,{},,0,[0],[],,[0]
C04913,KEGG,{},,0,[0],[],,[0]
C04914,KEGG,{},,0,[0],[],,[0]
C04916,KEGG,"{u'e-': 300, u'C': 15, u'H': 21, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[12.78, 12.13, 6.7, 6.07, 4.75, 3.9, 1.67, 1.03]",NC(=O)c1c(NC=NCC(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])n(cn1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C04917,KEGG,{},,0,[0],[],,[0]
C04919,KEGG,"{u'e-': 766, u'C': 68, u'H': 126, u'O': 23, u'N': 2, u'P': 2}","InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51?,52?,53?,54?,55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1",1,"[125, 126, 127, 128, 129, 130, 131, 132]","[13.05, 6.35, 5.78, 5.23, 4.71, 1.21, 0.55]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(O)CCCCCCCCCCC)[C@H]2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C04920,KEGG,{},,0,[0],[],,[0]
C04922,KEGG,{},,0,[0],[],,[0]
C04923,KEGG,"{u'e-': 462, u'H': 55, u'C': 32, u'O': 26, u'N': 1}","InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24?,25?,26?,27?,28?,29?,30?,31?,32?/m1/s1",6,"[49, 50, 51, 52, 53, 54, 55, 56]","[13.85, 13.35, 12.97, 12.58, 12.1, 11.26, 5.45]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1C(OC2[C@@H](O)[C@H](O)[C@@H](CO)OC2OC2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C04924,KEGG,{},,0,[0],[],,[0]
C04925,KEGG,{},,0,[0],[],,[0]
C04926,KEGG,{},,0,[0],[],,[0]
C04927,KEGG,{},,0,[0],[],,[0]
C04930,KEGG,{},,0,[0],[],,[0]
C04931,KEGG,"{u'e-': 272, u'C': 23, u'H': 36, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17?,18-/m1/s1",2,"[34, 35, 36, 37, 38]","[11.8, 10.46, 3.14, 1.72]",C[C@@H]1CCN([C@H](C1)C(=O)[O-])C(=O)C(CCCNC(=[NH2+])N)NS(=O)(=O)c1cccc2c1NCC(C)C2,"[-2, -1, 0, 1, 2]"
C04932,KEGG,"{u'e-': 726, u'C': 68, u'H': 127, u'O': 20, u'N': 2, u'P': 1}","InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51?,52?,53?,54?,55-,56-,61-,62-,63-,64-,65-,66-,67-,68+/m1/s1",2,"[125, 126, 127, 128, 129, 130, 131]","[13.34, 12.75, 6.2, 5.32, 4.75, 1.03]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2]"
C04934,KEGG,{},,0,[0],[],,[0]
C04936,KEGG,{},,0,[0],[],,[0]
C04937,KEGG,{},,0,[0],[],,[0]
C04938,KEGG,{},,0,[0],[],,[0]
C04939,KEGG,{},,0,[0],[],,[0]
C04940,KEGG,{},,0,[0],[],,[0]
C04942,KEGG,{},,0,[0],[],,[0]
C04943,KEGG,{},,0,[0],[],,[0]
C04944,KEGG,{},,0,[0],[],,[0]
C05001,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.63, 12.65, 10.3, 6.19, 1.16]",O[C@@H]1COC(O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C05003,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C05005,KEGG,{},,0,[0],[],,[0]
C05009,KEGG,{},,0,[0],[],,[0]
C05010,KEGG,"{u'e-': 144, u'H': 20, u'C': 12, u'O': 3, u'N': 4}","InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[12.94, 9.53, 6.61, 4.19, 3.26]",CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05011,KEGG,"{u'e-': 208, u'H': 30, u'C': 26, u'O': 2, u'N': 1}","InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",2,"[28, 29, 30]","[9.45, 8.66]",CC/C(=C(\c1ccc(O)cc1)/c1ccc(OCC[NH+](C)C)cc1)/c1ccccc1,"[-1, 0, 1]"
C05016,KEGG,"{u'e-': 86, u'H': 11, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1",1,"[10, 11, 12]","[7.41, 3.93]",COC(=O)[C@@H]([NH3+])CCC(=O)[O-],"[-1, 0, 1]"
C05021,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1",2,"[13, 14, 15, 16, 17]","[12.98, 11.71, 5.73, 1.46]",CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C05026,KEGG,"{u'e-': 80, u'H': 9, u'C': 6, u'N': 5}","InChI=1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3,(H,8,9)",1,"[8, 9, 10, 11]","[11.05, 6.48, 3.36]",CN1C=NC(N)c2c1nc[nH]2,"[-1, 0, 1, 2]"
C05028,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,[0]
C05031,KEGG,"{u'e-': 148, u'H': 15, u'C': 11, u'O': 4, u'N': 5}","InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1",1,"[14, 15, 16, 17]","[13.89, 4.89, 0.2]",COc1nc(=N)[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"[-1, 0, 1, 2]"
C05042,KEGG,"{u'e-': 96, u'C': 5, u'H': 11, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)",1,"[10, 11, 12, 13]","[9.53, 2.73, 1.86]",CP(=O)([O-])CCC([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C05052,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2",1,"[9, 10]",[10.57],OCC(O)C(O)C(=O)CO,"[-1, 0]"
C05056,KEGG,{},,0,[0],[],,[0]
C05057,KEGG,{},,0,[0],[],,[0]
C05058,KEGG,"{u'e-': 58, u'H': 7, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",1,"[6, 7, 8]","[9.82, 4.02]",Nc1cc(O)ccc1,"[-1, 0, 1]"
C05060,KEGG,"{u'e-': 57, u'H': 5, u'C': 6, u'O': 2}","InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-4,7H",0,"[5, 6]",[7.0],[O]c1ccccc1O,"[0, 1]"
C05067,KEGG,{},,0,[0],[],,[0]
C05071,KEGG,"{u'e-': 184, u'C': 12, u'Cl': 1, u'H': 11, u'O': 4, u'N': 5, u'S': 1}","InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)",0,"[11, 12, 13]","[5.78, 2.8]",COc1nc(C)nc(NC(=NS(=O)(=O)c2ccccc2Cl)[O-])n1,"[-1, 0, 1]"
C05073,KEGG,"{u'e-': 584, u'H': 58, u'C': 55, u'O': 20, u'N': 5}","InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1",6,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[13.3, 12.82, 12.39, 11.92, 9.52, 7.67, 5.21, 4.6]",CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c([O-])c(N=C(O)c2c(C)c(c[nH]2)C(=[NH+]c2c([O-])c4c(oc2=O)c(C)c(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]2O)cc4)O)c(=O)o3)OC1(C)C,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C05076,KEGG,"{u'e-': 164, u'H': 16, u'C': 17, u'O': 3, u'N': 3}","InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)",0,"[16, 17, 18]","[3.66, 0.84]",CC(C)C1(C)NC(=NC1=O)c1nc2ccccc2cc1C(=O)[O-],"[-1, 0, 1]"
C05079,KEGG,"{u'e-': 122, u'H': 11, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",0,"[11, 12, 13]","[5.95, 4.68]",CCn1cc(C(=O)[O-])c(=O)c2c1nc(C)cc2,"[-1, 0, 1]"
C05080,KEGG,"{u'e-': 324, u'H': 35, u'C': 31, u'O': 11, u'N': 2}","InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",3,"[32, 33, 34, 35, 36]","[12.38, 11.11, 8.24, 5.51]",CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c([O-])c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C,"[-4, -3, -2, -1, 0]"
C05086,KEGG,"{u'e-': 656, u'H': 111, u'C': 62, u'O': 12, u'N': 11}","InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",0,"[111, 112, 113, 114, 115, 116, 117, 118]","[5.09, 4.59, 4.17, 3.69, 1.94, 1.44, 0.98]",CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,"[0, 1, 2, 3, 4, 5, 6, 7]"
C05100,KEGG,"{u'e-': 78, u'H': 9, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)",0,"[9, 10]",[4.42],CC(CNC(=O)N)C(=O)[O-],"[-1, 0]"
C05102,KEGG,{},,0,[0],[],,[0]
C05103,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,26+,27-,28+/m1/s1",0,[46],[],C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)[C@@H]1CC3,[0]
C05104,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05107,KEGG,"{u'e-': 212, u'H': 42, u'C': 27, u'O': 1}","InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1",0,[42],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05108,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1",0,[48],[],C[C@H](CCC=C(C)C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C05109,KEGG,"{u'e-': 240, u'H': 52, u'C': 30, u'O': 1}","InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",0,[52],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C05110,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3,[0]
C05111,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1",0,[48],[],CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C05113,KEGG,"{u'e-': 162, u'H': 14, u'C': 20, u'N': 4}","InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-",0,"[14, 15, 16]","[5.23, 4.63]",[nH]1c2ccc1C=C1C=CC(=N1)C=C1C=CC(=N1)C=c1[nH]c(=C2)cc1,"[0, 1, 2]"
C05114,KEGG,{},,0,[0],[],,[0]
C05116,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05117,KEGG,"{u'e-': 446, u'C': 25, u'H': 40, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20?,24-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.56, 6.19, 5.64, 4.91, 3.8, 3.12, 1.9, 0.82]",CC([NH3+])CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05118,KEGG,"{u'e-': 158, u'C': 13, u'H': 25, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)",2,"[23, 24, 25]","[13.25, 10.06]",CCC(C)C(=O)SCCC(S)CCCCC(=O)N,"[-2, -1, 0]"
C05119,KEGG,"{u'e-': 158, u'C': 13, u'H': 25, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)",2,"[23, 24, 25]","[13.26, 10.06]",CC(C)CC(=O)SCCC(S)CCCCC(=O)N,"[-2, -1, 0]"
C05122,KEGG,"{u'e-': 288, u'C': 26, u'H': 44, u'O': 8, u'N': 1, u'S': 1}","InChI=1S/C26H45NO8S/c1-15(4-7-23(31)27-10-11-35-36(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1",0,"[44, 45, 46]","[5.74, 3.61]",C[C@H](CCC(=O)NCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0, 1]"
C05123,KEGG,"{u'e-': 66, u'H': 5, u'C': 2, u'S': 1, u'O': 4}","InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",0,[5],[],OCCS(=O)(=O)[O-],[-1]
C05125,KEGG,"{u'e-': 244, u'C': 14, u'H': 21, u'O': 8, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1",3,"[18, 19, 20, 21, 22, 23, 24, 25]","[12.17, 11.45, 7.45, 6.21, 3.39, 2.76, 1.75]",CC(O)c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])s1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05126,KEGG,"{u'e-': 84, u'H': 10, u'C': 7, u'O': 4}","InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+",0,[10],[],COC(=O)/C=C(\C)/C(=O)OC,[0]
C05127,KEGG,"{u'e-': 68, u'H': 12, u'C': 6, u'N': 3}","InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3",1,"[11, 12, 13]","[9.57, 6.09]",Cn1cnc(CC[NH3+])c1,"[0, 1, 2]"
C05130,KEGG,"{u'e-': 58, u'H': 6, u'C': 5, u'O': 1, u'N': 2}","InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)",1,"[5, 6, 7]","[11.79, 6.69]",O=CCc1c[nH]cn1,"[-1, 0, 1]"
C05131,KEGG,"{u'e-': 136, u'H': 16, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H16N2O5/c1-6(15)2-7-3-12-5-13(7)11-10(17)9(16)8(4-14)18-11/h3,5,8-11,14,16-17H,2,4H2,1H3/t8-,9-,10-,11-/m1/s1",2,"[14, 15, 16, 17]","[13.72, 12.45, 6.25]",CC(=O)Cc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C05133,KEGG,"{u'e-': 74, u'H': 5, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)",0,"[5, 6, 7, 8]","[4.07, 3.13, 2.46]",[O-]C(=O)CC1N=CNC1=O,"[-1, 0, 1, 2]"
C05135,KEGG,"{u'e-': 82, u'H': 11, u'C': 7, u'O': 1, u'N': 3}","InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)",1,"[10, 11, 12, 13, 14]","[12.96, 6.9, 6.19, 4.38]",CC(=O)NCCc1c[nH]cn1,"[-1, 0, 1, 2, 3]"
C05136,KEGG,"{u'e-': 298, u'C': 16, u'H': 23, u'O': 14, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15+/m1/s1",2,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.3, 12.4, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@H]1O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05138,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1",1,"[31, 32]",[12.7],CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C05139,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1",1,"[27, 28]",[13.38],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O,"[-1, 0]"
C05140,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1",1,"[25, 26]",[13.38],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O,"[-1, 0]"
C05141,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",2,"[22, 23, 24]","[13.62, 10.33]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1C[C@@H](O)[C@@H]2O,"[-2, -1, 0]"
C05143,KEGG,"{u'e-': 164, u'H': 17, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1",3,"[14, 15, 16, 17]","[13.2, 12.21, 9.46]",OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C05144,KEGG,{},,0,[0],[],,[0]
C05145,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",1,"[8, 9, 10]","[10.32, 4.17]",CC(C[NH3+])C(=O)[O-],"[-1, 0, 1]"
C05146,KEGG,"{u'e-': 52, u'H': 4, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",0,"[4, 5, 6, 7]","[4.29, 3.08, 1.26]",O=C1CNC(=O)N1,"[0, 1, 2, 3]"
C05147,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1",1,"[8, 9, 10]","[10.62, 1.61]",O[C@H]1CC[NH2+][C@@H]1C(=O)[O-],"[-1, 0, 1]"
C05148,KEGG,"{u'e-': 320, u'H': 48, u'C': 32, u'O': 10}","InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18?,19-,20+,21?,24?,25?,26-,29+,31+,32+/m0/s1",2,"[46, 47, 48]","[11.52, 9.36]",COC(CCC(C)[C@H]1O[C@]23C[C@H](OC(=O)CC(OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)C(C)O)[C@H]1C)c1cc(O)ccc1,"[-2, -1, 0]"
C05149,KEGG,"{u'e-': 486, u'H': 68, u'C': 47, u'O': 17}","InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1",2,"[66, 67, 68]","[11.58, 10.59]",CCC/C=C/C=CC(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O,"[-2, -1, 0]"
C05150,KEGG,"{u'e-': 246, u'H': 41, u'C': 28, u'O': 2, u'N': 3}","InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28-/m0/s1",0,"[41, 42, 43]","[5.32, 3.25]",CC(C)[C@@H]1N(C)c2c3c(C[C@@H](CO)NC1=O)c[nH]c3c1c(c2)[C@@](C)(CC[C@]1(C)C=C)C(C)C,"[0, 1, 2]"
C05151,KEGG,"{u'e-': 336, u'H': 56, u'C': 36, u'O': 8}","InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1",2,"[54, 55, 56]","[13.93, 12.57]",CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO,"[-2, -1, 0]"
C05153,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3",2,"[13, 14, 15, 16]","[9.67, 7.55, 3.53]",CC(=O)c1c2OC3=CC(=C(C(=O)C)C(=O)C3(C)c2c(O)c(C)c1O)[O-],"[-3, -2, -1, 0]"
C05155,KEGG,"{u'e-': 146, u'C': 10, u'Cl': 1, u'H': 7, u'O': 5, u'N': 3}","InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(9(8)17)7(16)3-1-2-6(15)10(18)19/h1-4,15H,12H2,(H,18,19)/b3-1-,6-2+",1,"[6, 7, 8]","[11.01, 3.24]",Nc1c(Cl)c(=O)n(nc1)C(=O)CC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C05156,KEGG,{},,0,[0],[],,[0]
C05157,KEGG,{},,0,[0],[],,[0]
C05158,KEGG,"{u'e-': 172, u'H': 17, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1",2,"[15, 16, 17, 18]","[13.2, 12.2, 3.7]",OC[C@H]1O[C@@H](Oc2ccccc2C=CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C05159,KEGG,{},,0,[0],[],,[0]
C05161,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)",2,"[13, 14, 15, 16]","[10.48, 9.47, 2.74]",CC([NH3+])CCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C05163,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7-",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C05165,KEGG,"{u'e-': 472, u'C': 28, u'H': 39, u'O': 18, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22?,26-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46]","[6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05167,KEGG,{},,0,[0],[],,[0]
C05172,KEGG,"{u'e-': 76, u'P': 1, u'Se': 1, u'O': 3}","InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)",0,"[0, 1]",[0.02],[O-]P(=[Se])([O-])[O-],"[-3, -2]"
C05174,KEGG,"{u'e-': 172, u'H': 19, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1",1,"[18, 19, 20]","[10.12, 5.23]",COc1c(O)cc2[C@@H]3Cc4c(CN3CCc2c1)c1c(OCO1)cc4,"[-1, 0, 1]"
C05175,KEGG,"{u'e-': 170, u'H': 17, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1",0,"[17, 18]",[5.43],C1Oc2c(O1)cc1[C@@H]3Cc4c(CN3CCc1c2)c1c(OCO1)cc4,"[0, 1]"
C05176,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1",3,"[19, 20, 21, 22]","[10.48, 9.87, 8.2]",COc1c(O)cc2[C@H](Cc3ccc(O)cc3)[NH+](C)CCc2c1,"[-2, -1, 0, 1]"
C05177,KEGG,"{u'e-': 318, u'H': 42, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1",5,"[37, 38, 39, 40, 41, 42]","[10.43, 9.85, 8.83, 8.21, 7.62]",COc1c(O)cc2[C@H](Cc3ccc(Oc4c(O)ccc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)c4)cc3)[NH+](C)CCc2c1,"[-3, -2, -1, 0, 1, 2]"
C05178,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1",3,"[21, 22, 23, 24]","[10.37, 9.76, 7.89]",COc1c(O)cc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C05179,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1",2,"[20, 21, 22]","[9.73, 7.41]",COC1=C[C@]23CC[NH+](C)[C@H](Cc4c2c(O)c(OC)cc4)C3=CC1=O,"[-1, 0, 1]"
C05183,KEGG,{},,0,[0],[],,[0]
C05189,KEGG,"{u'e-': 186, u'H': 19, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3",0,"[19, 20]",[4.95],CN1CCc2cc3c(OCO3)cc2C(=O)Cc2c(C1)c1c(OCO1)cc2,"[0, 1]"
C05190,KEGG,"{u'e-': 194, u'H': 19, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3",1,"[18, 19, 20]","[13.41, 3.59]",CN1Cc2c(CC(=O)c3cc4c(OCO4)cc3CC1O)ccc1c2OCO1,"[-1, 0, 1]"
C05191,KEGG,"{u'e-': 174, u'H': 15, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3",0,"[15, 16]",[2.23],CN1Cc2c(ccc3c2OCO3)c2ccc3cc4OCOc4cc3c12,"[0, 1]"
C05193,KEGG,"{u'e-': 198, u'H': 17, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3",1,"[16, 17, 18]","[9.72, 3.07]",COc1cc2c(OCO2)c2c1c1cc(O)c3cc4OCOc4cc3c1N(C)C2,"[-1, 0, 1]"
C05194,KEGG,"{u'e-': 190, u'H': 17, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3",0,"[17, 18]",[1.87],COc1cc2c(OCO2)c2c1c1ccc3cc4OCOc4cc3c1N(C)C2,"[0, 1]"
C05195,KEGG,"{u'e-': 462, u'C': 28, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",1,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[9.31, 6.06, 5.44, 4.85, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)ccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05196,KEGG,{},,0,[0],[],,[0]
C05197,KEGG,{},,0,[0],[],,[0]
C05198,KEGG,"{u'e-': 132, u'H': 13, u'C': 10, u'O': 3, u'N': 5}","InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",1,"[12, 13, 14]","[12.48, 4.99]",C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-1, 0, 1]"
C05199,KEGG,{},,0,[0],[],,[0]
C05200,KEGG,"{u'e-': 308, u'H': 53, u'C': 37, u'O': 4}","InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+",2,"[51, 52, 53, 54]","[12.7, 9.28, 4.13]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=CCc1cc(cc(O)c1O)C(=O)[O-])C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C05201,KEGG,"{u'e-': 120, u'H': 18, u'C': 16, u'N': 1}","InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2",1,"[17, 18]",[9.54],C(C1[NH2+]CCc2ccccc12)c1ccccc1,"[0, 1]"
C05202,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1",4,"[18, 19, 20, 21, 22]","[12.9, 10.21, 9.39, 7.89]",COc1c(O)cc2[C@H](Cc3cc(O)c(O)cc3)[NH+](C)CCc2c1,"[-3, -2, -1, 0, 1]"
C05203,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3",4,"[16, 17, 18, 19, 20]","[12.9, 10.26, 9.51, 8.77]",COc1c(O)cc2C(Cc3cc(O)c(O)cc3)[NH2+]CCc2c1,"[-3, -2, -1, 0, 1]"
C05204,KEGG,"{u'e-': 126, u'H': 18, u'C': 17, u'N': 1}","InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1",1,"[17, 18]",[7.3],C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12,"[0, 1]"
C05205,KEGG,{},,0,[0],[],,[0]
C05206,KEGG,{},,0,[0],[],,[0]
C05207,KEGG,{},,0,[0],[],,[0]
C05208,KEGG,{},,0,[0],[],,[0]
C05209,KEGG,{},,0,[0],[],,[0]
C05210,KEGG,{},,0,[0],[],,[0]
C05212,KEGG,{},,0,[0],[],,[0]
C05217,KEGG,{},,0,[0],[],,[0]
C05218,KEGG,{},,0,[0],[],,[0]
C05220,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1",3,"[21, 22, 23, 24]","[13.54, 9.74, 7.94]",COC1=C[C@]23CC[NH+](C)[C@H](Cc4c2c(O)c(OC)cc4)C3=C[C@@H]1O,"[-2, -1, 0, 1]"
C05223,KEGG,{},,0,[0],[],,[0]
C05226,KEGG,{},,0,[0],[],,[0]
C05227,KEGG,{},,0,[0],[],,[0]
C05229,KEGG,"{u'e-': 182, u'H': 22, u'C': 20, u'O': 5}","InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1",2,"[20, 21, 22]","[10.02, 9.29]",CC(C)(O)CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(O)c2,"[-2, -1, 0]"
C05230,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1",2,"[18, 19, 20]","[9.69, 9.09]",CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(O)c2)C,"[-2, -1, 0]"
C05231,KEGG,"{u'e-': 446, u'C': 25, u'H': 40, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20?,24+/m0/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.56, 6.19, 5.64, 4.91, 3.8, 3.12, 1.9, 0.82]",C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05232,KEGG,{},,0,[0],[],,[0]
C05234,KEGG,{},,0,[0],[],,[0]
C05235,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3",1,"[5, 6]",[13.88],CC(=O)CO,"[-1, 0]"
C05239,KEGG,"{u'e-': 44, u'H': 6, u'C': 3, u'N': 3}","InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)",2,"[4, 5, 6]","[13.84, 8.36]",Nc1c[nH]c[nH+]1,"[-1, 0, 1]"
C05241,KEGG,"{u'e-': 70, u'H': 5, u'C': 3, u'O': 4, u'N': 2}","InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)",1,"[4, 5, 6, 7, 8]","[13.01, 6.15, 4.56, 1.78]",NC(=O)NC(O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05243,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1",3,"[19, 20, 21, 22]","[10.48, 9.87, 8.2]",COc1c(O)cc2[C@@H](Cc3ccc(O)cc3)[NH+](C)CCc2c1,"[-2, -1, 0, 1]"
C05247,KEGG,"{u'e-': 182, u'H': 15, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3",1,"[14, 15, 16]","[9.36, 1.89]",CN1Cc2c(c(O)cc3c2OCO3)c2ccc3cc4OCOc4cc3c12,"[-1, 0, 1]"
C05250,KEGG,{},,0,[0],[],,[0]
C05252,KEGG,"{u'e-': 168, u'H': 15, u'C': 9, u'O': 8, u'N': 5}","InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)",3,"[12, 13, 14, 15]","[13.12, 12.04, 10.25]",Nc1nc(=O)c2c([nH]1)N(O)C(O)C(O)(C(O)C(O)CO)N2O,"[-3, -2, -1, 0]"
C05253,KEGG,"{u'e-': 152, u'H': 15, u'C': 9, u'O': 6, u'N': 5}","InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18)",2,"[13, 14, 15, 16]","[13.18, 12.17, 0.7]",Nc1nc(=O)c2c([nH]1)N(O)C(O)C(N2)C(O)C(O)CO,"[-2, -1, 0, 1]"
C05258,KEGG,"{u'e-': 542, u'C': 37, u'H': 62, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32?,36+/m0/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05259,KEGG,"{u'e-': 540, u'C': 37, u'H': 60, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1",1,"[59, 60, 61, 62, 63, 64, 65, 66, 67]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05260,KEGG,"{u'e-': 526, u'C': 35, u'H': 58, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30?,34+/m0/s1",0,"[58, 59, 60, 61, 62, 63, 64, 65]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05261,KEGG,"{u'e-': 524, u'C': 35, u'H': 56, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30?,34-/m1/s1",1,"[55, 56, 57, 58, 59, 60, 61, 62, 63]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05262,KEGG,"{u'e-': 510, u'C': 33, u'H': 54, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05263,KEGG,"{u'e-': 508, u'C': 33, u'H': 52, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28?,32-/m1/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05264,KEGG,"{u'e-': 494, u'C': 31, u'H': 50, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26?,30+/m0/s1",0,"[50, 51, 52, 53, 54, 55, 56, 57]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05265,KEGG,"{u'e-': 492, u'C': 31, u'H': 48, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1",1,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05266,KEGG,"{u'e-': 478, u'C': 29, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24?,28+/m0/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05267,KEGG,"{u'e-': 476, u'C': 29, u'H': 44, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1",1,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05268,KEGG,"{u'e-': 462, u'C': 27, u'H': 42, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22?,26+/m0/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.43, 5.8, 5.0, 4.24, 3.6, 3.03, 1.89, 0.82]",CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05269,KEGG,"{u'e-': 460, u'C': 27, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05270,KEGG,"{u'e-': 454, u'C': 27, u'H': 42, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.49, 5.83, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05271,KEGG,"{u'e-': 452, u'C': 27, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22?,26-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.47, 5.82, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05272,KEGG,"{u'e-': 532, u'C': 37, u'H': 60, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32?,36-/m1/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05273,KEGG,"{u'e-': 516, u'C': 35, u'H': 56, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30?,34-/m1/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05274,KEGG,"{u'e-': 486, u'C': 31, u'H': 50, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26?,30-/m1/s1",0,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05275,KEGG,"{u'e-': 484, u'C': 31, u'H': 48, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05276,KEGG,"{u'e-': 468, u'C': 29, u'H': 44, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05278,KEGG,{},,0,[0],[],,[0]
C05279,KEGG,"{u'e-': 498, u'C': 33, u'H': 50, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28?,32-/m1/s1",0,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05280,KEGG,"{u'e-': 498, u'C': 33, u'H': 50, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28?,32-/m1/s1",0,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05281,KEGG,"{u'e-': 74, u'H': 5, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)",1,"[4, 5, 6, 7]","[12.83, 3.1, 1.32]",C[C-]1C(=O)NC(=O)NC1=O,"[-2, -1, 0, 1]"
C05282,KEGG,"{u'e-': 146, u'H': 14, u'C': 10, u'O': 7, u'N': 2}","InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",1,"[13, 14, 15, 16, 17, 18, 19]","[9.54, 5.67, 4.26, 3.52, 1.93, 0.93]",[NH3+][C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C05283,KEGG,"{u'e-': 146, u'H': 16, u'C': 10, u'O': 6, u'N': 3}","InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20]","[12.84, 9.54, 5.67, 3.79, 1.96, 1.11]",NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C05284,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1",0,[26],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C05285,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1",0,[24],[],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C05290,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O,[0]
C05291,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15-,16+,17+,18+,19+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C,[0]
C05293,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C05294,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O,[0]
C05295,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O,[0]
C05296,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(=O)CC[C@]31C,[0]
C05297,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CCC2=O,[0]
C05298,KEGG,"{u'e-': 154, u'H': 22, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",2,"[20, 21, 22]","[13.07, 9.67]",C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O,"[-2, -1, 0]"
C05299,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1",1,"[23, 24]",[10.29],COc1c(O)cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2c1,"[-1, 0]"
C05300,KEGG,"{u'e-': 154, u'H': 22, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1",2,"[20, 21, 22]","[13.38, 10.33]",C[C@]12CC[C@@H]3[C@H](CCc4c3ccc(O)c4)[C@H]1C[C@@H](O)C2=O,"[-2, -1, 0]"
C05301,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",2,"[22, 23, 24]","[13.07, 9.67]",C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O,"[-2, -1, 0]"
C05302,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",1,"[25, 26]",[10.29],COc1c(O)cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2c1,"[-1, 0]"
C05305,KEGG,{},,0,[0],[],,[0]
C05306,KEGG,"{u'e-': 472, u'H': 74, u'C': 55, u'O': 5, u'N': 4}","InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1",0,"[74, 75, 76]","[6.92, 2.85]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[0, 1, 2]"
C05307,KEGG,"{u'e-': 478, u'H': 72, u'C': 55, u'O': 6, u'N': 4}","InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1",1,"[71, 72, 73]","[8.96, 0.3]",CCC1=C(CO)C2=CC3=NC(=CC4=NC(=C5C6=NC(=CC1=N2)C(=C6C(=C5C(=O)OC)O)C)[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C(=C3C=C)C,"[-1, 0, 1]"
C05308,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)",1,"[17, 18, 19, 20]","[7.42, 3.18, 1.75]",CC(=CCCC(C)(OP(=O)([O-])OP(=O)(O)[O-])C=C)C,"[-3, -2, -1, 0]"
C05309,KEGG,{},,0,[0],[],,[0]
C05312,KEGG,{},,0,[0],[],,[0]
C05313,KEGG,"{u'e-': 316, u'H': 55, u'C': 38, u'O': 4}","InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+",1,"[54, 55, 56]","[9.95, 4.12]",COc1c(O)c(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)cc(c1)C(=O)[O-],"[-2, -1, 0]"
C05314,KEGG,"{u'e-': 128, u'H': 20, u'C': 17, u'N': 1}","InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3",1,"[19, 20]",[8.66],C[NH+]1CCc2ccccc2C1Cc1ccccc1,"[0, 1]"
C05315,KEGG,"{u'e-': 186, u'H': 22, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1",0,[22],[],COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC,[1]
C05316,KEGG,"{u'e-': 206, u'H': 19, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3",0,"[19, 20]",[2.72],COc1cc2c(OCO2)c2c1c1cc(OC)c3cc4OCOc4cc3c1N(C)C2,"[0, 1]"
C05317,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3",3,"[19, 20, 21, 22]","[10.49, 9.91, 8.88]",COc1c(O)ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)c1,"[-2, -1, 0, 1]"
C05318,KEGG,"{u'e-': 134, u'H': 20, u'C': 18, u'N': 1}","InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1",0,[20],[],C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2,[1]
C05319,KEGG,{},,0,[0],[],,[0]
C05320,KEGG,{},,0,[0],[],,[0]
C05321,KEGG,{},,0,[0],[],,[0]
C05322,KEGG,"{u'e-': 198, u'H': 26, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1",2,"[24, 25, 26]","[9.75, 8.21]",COC1=C[C@]23CC[NH+](C)[C@H](Cc4c2c(O)c(OC)cc4)C3=C[C@@H]1OC(=O)C,"[-1, 0, 1]"
C05324,KEGG,"{u'e-': 162, u'H': 21, u'C': 12, u'O': 6, u'N': 3}","InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[10.83, 8.7, 7.65, 2.24, 1.64, 1.05]",[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C05325,KEGG,"{u'e-': 172, u'C': 10, u'H': 11, u'O': 7, u'N': 4, u'P': 1}","InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1",2,"[9, 10, 11, 12, 13, 14]","[13.98, 12.46, 6.25, 3.77, 1.22]",O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2cncnc12,"[-4, -3, -2, -1, 0, 1]"
C05326,KEGG,{},,0,[0],[],,[0]
C05328,KEGG,"{u'e-': 70, u'H': 13, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1",1,"[12, 13, 14, 15]","[9.61, 5.32, 2.63]",[NH3+][C@@H]1CCCCNC1=O,"[0, 1, 2, 3]"
C05329,KEGG,{},,0,[0],[],,[0]
C05330,KEGG,"{u'e-': 72, u'C': 4, u'H': 9, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",2,"[7, 8, 9, 10]","[10.28, 9.41, 2.46]",[NH3+]C(CCS)C(=O)[O-],"[-2, -1, 0, 1]"
C05332,KEGG,"{u'e-': 66, u'H': 12, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",1,"[11, 12]",[9.79],[NH3+]CCc1ccccc1,"[0, 1]"
C05334,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",2,"[12, 13, 14]","[9.51, 7.87]",COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-2, -1, 0]"
C05335,KEGG,"{u'e-': 98, u'C': 5, u'H': 11, u'O': 2, u'N': 1, u'Se': 1}","InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",1,"[10, 11, 12]","[9.5, 1.56]",C[Se]CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05336,KEGG,{},,0,[0],[],,[0]
C05337,KEGG,"{u'e-': 606, u'C': 45, u'H': 70, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05338,KEGG,"{u'e-': 470, u'C': 29, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[9.5, 6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05339,KEGG,"{u'e-': 32, u'P': 1, u'O': 2}","InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)",0,[0],[],[O-]P=O,[-1]
C05340,KEGG,"{u'e-': 132, u'H': 20, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[12.15, 10.27, 5.53, 3.72, 1.38]",NC(=[NH2+])NCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C05341,KEGG,"{u'e-': 118, u'H': 20, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[10.56, 9.95, 5.7, 3.9, 1.52]",[NH3+]CCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C05342,KEGG,"{u'e-': 156, u'H': 15, u'C': 11, u'O': 5, u'N': 5}","InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",2,"[13, 14, 15, 16]","[13.54, 12.28, 4.96]",Nc1c2ncn(c2ncn1)[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C05343,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1",2,"[5, 6, 7, 8]","[13.71, 9.48, 3.3]",O[C@@H](C(=O)[O-])c1ccc(O)cc1,"[-3, -2, -1, 0]"
C05344,KEGG,"{u'e-': 304, u'C': 16, u'H': 21, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.43, 12.62, 11.85, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05345,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.99, 12.73, 10.28, 6.25, 1.22]",OC[C@@]1(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C05346,KEGG,"{u'e-': 332, u'H': 43, u'C': 25, u'O': 14, u'N': 4}","InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21?,22?,23?,24?/m0/s1",3,"[40, 41, 42, 43, 44, 45, 46, 47]","[13.63, 13.16, 12.65, 6.86, 5.81, 5.23, 1.33]",CN(C)C1=[NH+][C@@H]2[C@@H](O)C(OC3O[C@H](CO)C(OC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(=O)C)[C@@H](O)[C@H]3NC(=O)C)[C@@H](CO)[C@@H]2O1,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05349,KEGG,"{u'e-': 174, u'C': 17, u'F': 1, u'H': 18, u'O': 3, u'N': 3}","InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",1,"[17, 18, 19]","[8.68, 5.76]",[O-]C(=O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,"[-1, 0, 1]"
C05350,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-",2,"[5, 6, 7, 8]","[11.96, 9.31, 3.16]",Oc1ccc(CC(=O)C(=O)[O-])cc1,"[-3, -2, -1, 0]"
C05353,KEGG,"{u'e-': 122, u'C': 6, u'H': 15, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",1,"[14, 15]",[8.06],OCC(CO)(CO)[NH2+]CCS(=O)(=O)[O-],"[-1, 0]"
C05354,KEGG,"{u'e-': 32, u'H': 8, u'C': 4}","InChI=1S/C4H7/c1-4-2-3-4/h4H,1-3H2/q-1",0,[8],[],CC1CC1,[0]
C05356,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1",1,"[30, 31, 32]","[11.71, 4.39]",CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO,"[-2, -1, 0]"
C05357,KEGG,{},,0,[0],[],,[0]
C05358,KEGG,{},,0,[0],[],,[0]
C05359,KEGG,{},,0,[0],[],,[0]
C05360,KEGG,"{u'e-': 16, u'H': 2, u'N': 2}",InChI=1S/H2N2/c1-2/h1-2H,0,"[2, 3]",[1.19],N=N,"[0, 1]"
C05361,KEGG,"{u'e-': 18, u'H': 4, u'N': 2}",InChI=1S/H4N2/c1-2/h1-2H2,0,"[4, 5, 6]","[5.4, 3.71]",NN,"[0, 1, 2]"
C05364,KEGG,"{u'e-': 104, u'H': 3, u'C': 7, u'O': 7}","InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-",0,"[3, 4, 5, 6]","[3.79, 2.83, 2.14]",[O-]C(=O)C=C(CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C05365,KEGG,{},,0,[0],[],,[0]
C05366,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",2,"[20, 21, 22]","[10.21, 9.61]",COc1c(O)ccc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)cc1,"[-2, -1, 0]"
C05370,KEGG,"{u'e-': 544, u'C': 50, u'H': 80, u'O': 15, u'N': 4, u'P': 1}","InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45-,46-,50+/m0/s1",3,"[77, 78, 79, 80, 81, 82]","[13.2, 11.72, 8.44, 6.17, 1.15]",COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(\C)/C(=C/C=CC(=CC#N)C)/C)OC)[C@H](OP(=O)([O-])[O-])C3(C)C)co1)[NH+](C)C,"[-4, -3, -2, -1, 0, 1]"
C05371,KEGG,"{u'e-': 534, u'H': 73, u'C': 49, u'O': 12, u'N': 10}","InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1",1,"[72, 73, 74, 75, 76, 77, 78, 79, 80]","[11.94, 5.74, 5.16, 4.5, 4.07, 3.72, 3.35, 2.89]",CO[C@@H](Cc1ccccc1)[C@@H](C)C=C(C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C05372,KEGG,"{u'e-': 416, u'H': 66, u'C': 41, u'O': 13}","InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1",1,"[65, 66]",[13.52],CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C,"[-1, 0]"
C05375,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 6}","InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)",1,"[3, 4, 5, 6]","[12.03, 3.89, 3.02]",OC1OC(=CC(=C1)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C05376,KEGG,"{u'e-': 234, u'H': 22, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 7.28]",COc1ccc(cc1)c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c2c1O,"[-3, -2, -1, 0]"
C05377,KEGG,"{u'e-': 90, u'H': 8, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",1,"[7, 8]",[12.94],CC1=CC(=O)c2ccccc2C1=O,"[-1, 0]"
C05378,KEGG,"{u'e-': 176, u'H': 10, u'C': 6, u'O': 12, u'P': 2}","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",2,"[8, 9, 10, 11, 12, 13, 14]","[12.75, 10.29, 6.52, 5.92, 1.49, 0.89]",O[C@H]1[C@H](O)[C@@](O)(COP(=O)([O-])[O-])O[C@@H]1COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C05379,KEGG,"{u'e-': 98, u'H': 3, u'C': 6, u'O': 7}","InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)",0,"[3, 4, 5, 6]","[4.99, 3.44, 2.38]",[O-]C(=O)CC(C(=O)[O-])C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C05380,KEGG,"{u'e-': 94, u'H': 7, u'C': 8, u'O': 3, u'N': 2}","InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)",1,"[6, 7, 8, 9, 10]","[7.18, 3.95, 3.07, 0.59]",[O-]C(=O)CNC(=O)c1cnccc1,"[-2, -1, 0, 1, 2]"
C05381,KEGG,"{u'e-': 274, u'C': 16, u'H': 22, u'O': 10, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1",3,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[12.03, 11.39, 7.45, 6.21, 3.74, 3.21, 2.69, 1.74]",Cc1c(CCOP(=O)([O-])OP(=O)(O)[O-])sc(C(O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05382,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1",2,"[11, 12, 13, 14, 15]","[13.29, 9.5, 6.52, 1.49]",OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C05383,KEGG,{},,0,[0],[],,[0]
C05385,KEGG,"{u'e-': 142, u'H': 8, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1",2,"[6, 7, 8, 9, 10, 11]","[13.28, 12.24, 6.31, 3.31, 1.15]",O[C@@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])O[C@@H]([C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C05386,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05392,KEGG,"{u'e-': 184, u'H': 14, u'C': 12, u'O': 12}","InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1",3,"[11, 12, 13, 14, 15, 16]","[13.0, 12.28, 11.28, 3.47, 2.8]",O[C@@H]1OC([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C(=O)[O-])[C@H](O)[C@@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C05394,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1",3,"[7, 8, 9, 10]","[13.05, 11.79, 10.36]",OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O,"[-3, -2, -1, 0]"
C05396,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10?,11?,12?/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.35, 12.81, 12.18, 11.25, 6.25, 1.22]",OC[C@H]1OC(O)[C@H](O)[C@@H](O)C1OC1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C05399,KEGG,"{u'e-': 184, u'H': 24, u'C': 12, u'O': 11}","InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10-,11+,12-/m0/s1",4,"[20, 21, 22, 23, 24]","[13.55, 13.1, 12.62, 12.06]",OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C05400,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11?,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.69, 13.18, 12.69, 12.13, 11.25]",OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C05401,KEGG,"{u'e-': 136, u'H': 18, u'C': 9, u'O': 8}","InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1",3,"[15, 16, 17, 18]","[13.7, 13.08, 12.19]",OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C05402,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.69, 13.18, 12.69, 12.13, 11.25]",OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C05403,KEGG,"{u'e-': 180, u'H': 20, u'C': 12, u'O': 11}","InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10?,11?,12?/m1/s1",4,"[16, 17, 18, 19, 20]","[13.04, 12.44, 11.54, 10.97]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C05404,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.84, 13.31, 12.87, 12.42, 11.96, 11.22]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C05405,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1",2,"[6, 7, 8]","[13.27, 11.63]",O[C@H]1COC(=O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C05406,KEGG,"{u'e-': 76, u'H': 5, u'C': 5, u'O': 5}","InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)",1,"[4, 5, 6]","[8.83, 2.69]",OCC(=O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C05410,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1",3,"[7, 8, 9, 10]","[13.93, 13.17, 11.62]",OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C05411,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C05412,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 6}","InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m0/s1",2,"[7, 8, 9, 10]","[13.71, 12.77, 3.39]",OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C05413,KEGG,"{u'e-': 304, u'H': 64, u'C': 40}","InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[64],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05414,KEGG,"{u'e-': 302, u'H': 62, u'C': 40}","InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[62],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05416,KEGG,"{u'e-': 208, u'H': 46, u'C': 27}","InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05417,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]54CCCC[C@]5(C)[C@H]3CC[C@]12C,[0]
C05418,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]54C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C,[0]
C05421,KEGG,"{u'e-': 304, u'H': 64, u'C': 40}","InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[64],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05422,KEGG,"{u'e-': 90, u'H': 5, u'C': 6, u'O': 6}","InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1",1,"[4, 5, 6]","[12.95, 1.56]",OC[C@H](O)[C-]1OC(=O)C(=O)C1=O,"[-2, -1, 0]"
C05423,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@]54CCCC[C@]5(C)[C@H]3CC[C@]12C,[0]
C05424,KEGG,"{u'e-': 226, u'H': 48, u'C': 27, u'O': 2}","InChI=1S/C27H48O2/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24(28)27(29)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24,28-29H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1",1,"[47, 48]",[13.36],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C05425,KEGG,"{u'e-': 234, u'H': 48, u'C': 27, u'O': 3}","InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1",1,"[47, 48]",[13.29],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C05426,KEGG,{},,0,[0],[],,[0]
C05427,KEGG,"{u'e-': 248, u'H': 40, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18-,19-/m1/s1",1,"[39, 40, 41, 42]","[7.42, 3.2, 1.77]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C,"[-3, -2, -1, 0]"
C05430,KEGG,"{u'e-': 300, u'H': 60, u'C': 40}","InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[60],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05431,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[58],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05432,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C05433,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C1C(=CCCC1(C)C)C,[0]
C05434,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",0,[58],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)/C)C,[0]
C05435,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)/C)C,[0]
C05437,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,[0]
C05439,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25?,26+,27-/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C05440,KEGG,"{u'e-': 218, u'H': 42, u'C': 28, u'O': 1}","InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24?,25?,26?,27+,28-/m1/s1",0,[42],[],CC(C)C(=C)/C=C/[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C05441,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",0,[44],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C,[0]
C05442,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[48],[],CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C05443,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C,[0]
C05444,KEGG,"{u'e-': 234, u'H': 48, u'C': 27, u'O': 3}","InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[48],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05445,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[46],[],CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O,[0]
C05446,KEGG,"{u'e-': 242, u'H': 48, u'C': 27, u'O': 4}","InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[48],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C05447,KEGG,"{u'e-': 628, u'C': 48, u'H': 74, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81]","[6.16, 5.61, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05448,KEGG,"{u'e-': 638, u'C': 48, u'H': 76, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83]","[6.15, 5.58, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05449,KEGG,"{u'e-': 636, u'C': 48, u'H': 74, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05450,KEGG,"{u'e-': 646, u'C': 48, u'H': 76, u'O': 21, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83]","[6.15, 5.58, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05451,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05452,KEGG,"{u'e-': 226, u'H': 48, u'C': 27, u'O': 2}","InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05453,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C05454,KEGG,"{u'e-': 234, u'H': 48, u'C': 27, u'O': 3}","InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C05455,KEGG,"{u'e-': 222, u'H': 44, u'C': 27, u'O': 2}","InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05458,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C05460,KEGG,"{u'e-': 636, u'C': 48, u'H': 74, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25?,27-,28+,29?,30?,31?,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81]","[6.16, 5.61, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05463,KEGG,"{u'e-': 272, u'C': 26, u'H': 44, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17?,18-,19?,20?,21?,22?,23+,25+,26-/m1/s1",0,"[44, 45, 46]","[6.15, 4.09]",CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,"[-1, 0, 1]"
C05464,KEGG,"{u'e-': 246, u'H': 42, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",0,"[42, 43, 44, 45]","[5.99, 3.84, 1.96]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0, 1, 2]"
C05465,KEGG,"{u'e-': 272, u'C': 26, u'H': 44, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1",0,"[44, 45, 46]","[6.12, 4.06]",C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1]"
C05466,KEGG,"{u'e-': 246, u'H': 42, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",0,"[42, 43, 44, 45]","[5.96, 3.84, 1.91]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1, 2]"
C05467,KEGG,"{u'e-': 644, u'C': 48, u'H': 74, u'O': 21, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29-,30-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)[C@H]3C[C@H](O)C12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05468,KEGG,"{u'e-': 290, u'H': 47, u'C': 27, u'S': 1, u'O': 8}","InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1",0,[47],[],CC(CCCC(CO)COS(=O)(=O)[O-])C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,[-1]
C05469,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1",2,"[28, 29, 30]","[13.9, 12.58]",C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05470,KEGG,"{u'e-': 198, u'H': 32, u'C': 21, u'O': 5}","InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1",2,"[30, 31, 32]","[13.9, 12.58]",C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05471,KEGG,"{u'e-': 198, u'H': 32, u'C': 21, u'O': 5}","InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1",2,"[30, 31, 32]","[13.87, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05472,KEGG,"{u'e-': 200, u'H': 34, u'C': 21, u'O': 5}","InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1",2,"[32, 33, 34]","[13.87, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05473,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3",1,"[29, 30]",[13.82],CC12CCC(=O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O,"[-1, 0]"
C05474,KEGG,"{u'e-': 198, u'H': 32, u'C': 21, u'O': 5}","InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16-,17+,19-,20+,21-/m1/s1",1,"[31, 32]",[13.82],C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O,"[-1, 0]"
C05475,KEGG,"{u'e-': 190, u'H': 32, u'C': 21, u'O': 4}","InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3",1,"[31, 32]",[13.86],CC12CC(O)C3C(CCC4CC(=O)CCC34C)C1CCC2C(=O)CO,"[-1, 0]"
C05476,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1",1,"[33, 34]",[13.86],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C05477,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1",1,"[29, 30]",[13.86],C[C@]12CC(=O)[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO,"[-1, 0]"
C05478,KEGG,"{u'e-': 190, u'H': 32, u'C': 21, u'O': 4}","InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,19?,20?,21?/m1/s1",1,"[31, 32]",[13.86],CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(=O)CO,"[-1, 0]"
C05479,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05480,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16?,17?,18?,19?,20?,21?/m1/s1",0,[34],[],CC(=O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C,[0]
C05481,KEGG,"{u'e-': 200, u'H': 34, u'C': 21, u'O': 5}","InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1",1,"[33, 34]",[12.99],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO,"[-1, 0]"
C05482,KEGG,"{u'e-': 202, u'H': 36, u'C': 21, u'O': 5}","InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1",1,"[35, 36]",[12.99],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO,"[-1, 0]"
C05483,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18?,19?,20?,21?/m1/s1",0,[34],[],CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(O)CO,[0]
C05484,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1",0,[36],[],C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05485,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14?,15-,16-,17-,18+,20-,21-/m0/s1",1,"[31, 32]",[13.86],C[C@]12CC[C@H]3[C@@H](CC=C4CC(O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C05487,KEGG,"{u'e-': 190, u'H': 32, u'C': 21, u'O': 4}","InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1",2,"[30, 31, 32]","[13.91, 12.59]",C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05488,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1",2,"[28, 29, 30]","[13.91, 12.59]",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05489,KEGG,"{u'e-': 198, u'H': 32, u'C': 21, u'O': 5}","InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13?,14?,15?,16?,18?,19?,20?,21-/m0/s1",2,"[30, 31, 32]","[13.87, 12.58]",CC12CC(O)C3C(CC=C4CC(O)CCC34C)C1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C05490,KEGG,"{u'e-': 186, u'H': 28, u'C': 21, u'O': 4}","InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3",1,"[27, 28]",[13.86],CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO,"[-1, 0]"
C05497,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17?,18+,19-,20-,21-/m0/s1",1,"[29, 30]",[12.69],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@]12C,"[-1, 0]"
C05498,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C05499,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26-,27+/m0/s1",1,"[45, 46]",[13.25],CC(C)CCC[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C05500,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1",0,[46],[],CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05501,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1",1,"[45, 46]",[13.61],CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C05502,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1",0,[46],[],CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C05503,KEGG,"{u'e-': 240, u'H': 31, u'C': 24, u'O': 8}","InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",2,"[29, 30, 31, 32]","[13.27, 12.22, 3.3]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c4)[C@@H]1CC[C@@H]2O,"[-3, -2, -1, 0]"
C05504,KEGG,"{u'e-': 248, u'H': 31, u'C': 24, u'O': 9}","InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1",4,"[27, 28, 29, 30, 31, 32]","[13.84, 13.17, 12.22, 10.32, 3.46]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])[C@@H]2O,"[-5, -4, -3, -2, -1, 0]"
C05512,KEGG,"{u'e-': 132, u'H': 12, u'C': 10, u'O': 4, u'N': 4}","InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",2,"[10, 11, 12]","[13.89, 11.68]",OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-2, -1, 0]"
C05513,KEGG,"{u'e-': 156, u'H': 12, u'C': 10, u'O': 7, u'N': 4}","InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1",3,"[9, 10, 11, 12, 13, 14]","[13.93, 12.55, 9.82, 6.88, 0.63]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2c([nH]c(=O)[nH]2)c(=O)[nH]c1=O,"[-3, -2, -1, 0, 1, 2]"
C05515,KEGG,"{u'e-': 88, u'H': 5, u'C': 5, u'O': 3, u'N': 4}","InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",1,"[4, 5, 6, 7]","[9.19, 6.91, 1.51]",NC(=O)Nc1c([nH]cn1)C(=O)[O-],"[-2, -1, 0, 1]"
C05516,KEGG,"{u'e-': 66, u'H': 5, u'C': 4, u'O': 2, u'N': 3}","InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)",1,"[4, 5, 6]","[7.49, 2.12]",Nc1c([nH]c[nH+]1)C(=O)[O-],"[-1, 0, 1]"
C05519,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",1,"[8, 9, 10]","[9.0, 2.21]",C[C@H](O)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05520,KEGG,"{u'e-': 92, u'H': 8, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)",2,"[6, 7, 8, 9, 10]","[13.02, 7.24, 4.04, 1.58]",[NH3+]C(C(=O)[O-])C(=O)CCC(=O)[O-],"[-3, -2, -1, 0, 1]"
C05524,KEGG,{},,0,[0],[],,[0]
C05526,KEGG,"{u'e-': 224, u'C': 13, u'H': 21, u'O': 8, u'N': 4, u'S': 2}","InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1",2,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[9.66, 8.92, 5.62, 4.16, 3.31, 1.97, 1.51, 1.09]",[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C05527,KEGG,"{u'e-': 78, u'H': 2, u'C': 3, u'S': 1, u'O': 5}","InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)",0,"[2, 3, 4]","[2.5, 1.71]",[O-]C(=O)C(=O)CS(=O)[O-],"[-2, -1, 0]"
C05528,KEGG,"{u'e-': 86, u'H': 2, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)",0,"[2, 3]",[2.06],[O-]C(=O)C(=O)CS(=O)(=O)[O-],"[-2, -1]"
C05529,KEGG,"{u'e-': 58, u'H': 1, u'S': 2, u'O': 3}","InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)",1,"[0, 1, 2]","[8.3, 2.7]",OS(=O)(=S)[O-],"[-2, -1, 0]"
C05533,KEGG,"{u'e-': 106, u'H': 5, u'C': 7, u'O': 7}","InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)",0,"[5, 6, 7, 8]","[4.07, 3.38, 2.5]",[O-]C(=O)CCC(C(=O)[O-])C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C05535,KEGG,{},,0,[0],[],,[0]
C05537,KEGG,"{u'e-': 152, u'H': 12, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)",0,"[12, 13, 14, 15, 16, 17]","[5.61, 4.31, 3.53, 2.77, 0.84]",[O-]C(=O)CCC(=O)NC(CCCC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C05539,KEGG,"{u'e-': 122, u'H': 11, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1",0,"[11, 12, 13, 14, 15]","[5.84, 3.77, 2.9, 1.05]",CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05544,KEGG,{},,0,[0],[],,[0]
C05545,KEGG,{},,0,[0],[],,[0]
C05546,KEGG,{},,0,[0],[],,[0]
C05548,KEGG,"{u'e-': 100, u'H': 12, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)",0,"[12, 13, 14, 15]","[6.49, 4.51, 3.16]",CC(=O)NCCCCC(=O)C(=O)[O-],"[-1, 0, 1, 2]"
C05551,KEGG,"{u'e-': 176, u'C': 16, u'H': 17, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",0,"[17, 18, 19, 20]","[5.27, 3.5, 0.68]",CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C05552,KEGG,"{u'e-': 200, u'C': 16, u'H': 28, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12-,14?/m0/s1",1,"[27, 28, 29, 30, 31]","[9.53, 6.51, 4.42, 2.13]",[NH3+][C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C05554,KEGG,"{u'e-': 300, u'H': 33, u'C': 22, u'O': 13, u'N': 4}","InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1",3,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.92, 8.71, 8.11, 5.4, 4.79, 4.0, 3.53, 3.01]",CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)C)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05556,KEGG,"{u'e-': 194, u'C': 14, u'H': 24, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9?,11+/m0/s1",2,"[22, 23, 24, 25, 26, 27, 28, 29]","[10.2, 9.42, 5.93, 4.46, 3.59, 2.08, 1.57]",CC(C)[C@@H](NC(=O)C(CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C05557,KEGG,"{u'e-': 190, u'C': 14, u'H': 20, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1",1,"[19, 20, 21, 22, 23, 24]","[9.53, 5.65, 3.58, 1.83, 0.66]",CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05560,KEGG,"{u'e-': 256, u'C': 16, u'H': 22, u'O': 10, u'N': 6, u'P': 1}","InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8+,11+,12+,15+/m0/s1",3,"[19, 20, 21, 22, 23, 24, 25]","[13.98, 12.46, 9.53, 4.99, 1.88, 0.77]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)CCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1, 2]"
C05562,KEGG,"{u'e-': 52, u'H': 6, u'C': 4, u'O': 1, u'N': 2}","InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",1,"[5, 6, 7]","[12.32, 6.49]",OCc1c[nH]cn1,"[-1, 0, 1]"
C05565,KEGG,"{u'e-': 90, u'H': 7, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)",0,"[7, 8, 9, 10, 11]","[4.5, 3.79, 2.85, 0.73]",[O-]C(=O)CCC1NC(=O)NC1=O,"[-1, 0, 1, 2, 3]"
C05568,KEGG,"{u'e-': 82, u'H': 7, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)",1,"[6, 7, 8, 9]","[12.89, 6.74, 3.39]",OC(Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1]"
C05570,KEGG,"{u'e-': 122, u'C': 9, u'H': 15, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1",1,"[14, 15, 16, 17]","[7.85, 5.31, 1.88]",C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],"[-1, 0, 1, 2]"
C05571,KEGG,"{u'e-': 88, u'C': 6, u'H': 5, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/b2-1+",1,"[4, 5, 6, 7]","[7.81, 5.39, 3.51]",[O-]C(=O)C=Cc1c[nH]c(=S)[nH]1,"[-2, -1, 0, 1]"
C05572,KEGG,"{u'e-': 76, u'H': 6, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)",1,"[5, 6, 7]","[13.59, 3.91]",NC(=O)C(=O)CCC(=O)[O-],"[-2, -1, 0]"
C05574,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)",1,"[7, 8, 9, 10]","[10.64, 3.96, 3.18]",[NH3+]C(CC(=O)[O-])CC(=O)[O-],"[-2, -1, 0, 1]"
C05575,KEGG,"{u'e-': 106, u'H': 15, u'C': 9, u'O': 2, u'N': 3}","InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1",1,"[14, 15, 16, 17]","[12.82, 6.7, 2.03]",C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)[O-],"[-1, 0, 1, 2]"
C05576,KEGG,"{u'e-': 90, u'H': 10, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2",3,"[7, 8, 9, 10]","[13.92, 12.63, 9.21]",OCC(O)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C05577,KEGG,"{u'e-': 88, u'H': 8, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H",3,"[5, 6, 7, 8]","[13.28, 12.48, 9.2]",OC(C=O)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C05578,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H",2,"[5, 6, 7]","[12.02, 8.72]",Oc1c(O)cc2cc[nH]c2c1,"[-2, -1, 0]"
C05579,KEGG,"{u'e-': 76, u'H': 5, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H",0,[5],[],O=C1C=c2[nH]ccc2=CC1=O,[0]
C05580,KEGG,"{u'e-': 96, u'H': 7, u'C': 8, u'O': 5}","InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)",3,"[4, 5, 6, 7, 8]","[13.84, 12.63, 9.22, 2.98]",OC(C(=O)[O-])c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C05581,KEGG,"{u'e-': 88, u'H': 10, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3",1,"[9, 10]",[9.94],COc1c(O)ccc(CC=O)c1,"[-1, 0]"
C05582,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",1,"[8, 9, 10]","[9.95, 3.74]",COc1c(O)ccc(CC(=O)[O-])c1,"[-2, -1, 0]"
C05583,KEGG,"{u'e-': 96, u'H': 10, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3",2,"[8, 9, 10]","[12.95, 9.9]",COc1c(O)ccc(c1)C(O)C=O,"[-2, -1, 0]"
C05584,KEGG,"{u'e-': 104, u'H': 9, u'C': 9, u'O': 5}","InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)",2,"[7, 8, 9, 10]","[13.65, 9.91, 3.11]",COc1c(O)ccc(c1)C(O)C(=O)[O-],"[-3, -2, -1, 0]"
C05585,KEGG,"{u'e-': 72, u'H': 6, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",2,"[4, 5, 6]","[10.79, 8.76]",Oc1cc(C=O)c(O)cc1,"[-2, -1, 0]"
C05587,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",2,"[12, 13, 14]","[10.39, 9.64]",COc1c(O)ccc(CC[NH3+])c1,"[-1, 0, 1]"
C05588,KEGG,"{u'e-': 106, u'H': 16, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1",2,"[14, 15, 16]","[10.05, 9.25]",C[NH2+]C[C@H](O)c1cc(OC)c(O)cc1,"[-1, 0, 1]"
C05589,KEGG,"{u'e-': 98, u'H': 14, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1",2,"[12, 13, 14]","[9.99, 9.06]",COc1c(O)ccc(c1)[C@@H](O)C[NH3+],"[-1, 0, 1]"
C05590,KEGG,"{u'I': 1, u'e-': 54}",InChI=1S/HI/h1H,0,[0],[],[I-],[-1]
C05592,KEGG,"{u'e-': 104, u'H': 5, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+,5-3-",0,"[5, 6, 7, 8]","[4.63, 4.02, 3.41]",[O-]C(=O)C/C(=C\C(=O)[O-])/C=C/C(=O)[O-],"[-3, -2, -1, 0]"
C05593,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",1,"[6, 7, 8]","[9.47, 4.0]",Oc1cccc(CC(=O)[O-])c1,"[-2, -1, 0]"
C05594,KEGG,"{u'e-': 98, u'H': 12, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3",2,"[10, 11, 12]","[13.74, 9.91]",COc1c(O)ccc(c1)C(O)CO,"[-2, -1, 0]"
C05595,KEGG,"{u'e-': 148, u'H': 13, u'C': 13, u'O': 6, u'N': 1}","InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",1,"[12, 13, 14, 15, 16, 17]","[9.51, 5.21, 4.13, 3.36, 0.83]",Oc1ccc(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,"[-3, -2, -1, 0, 1, 2]"
C05596,KEGG,"{u'e-': 110, u'H': 10, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)",1,"[9, 10, 11, 12, 13]","[9.51, 5.2, 3.58, 1.33]",Oc1ccc(CC(=O)NCC(=O)[O-])cc1,"[-2, -1, 0, 1, 2]"
C05598,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",0,"[10, 11, 12, 13]","[5.51, 4.01, 1.68]",[O-]C(=O)CNC(=O)Cc1ccccc1,"[-1, 0, 1, 2]"
C05600,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-",1,"[5, 6, 7, 8]","[11.87, 4.23, 3.36]",[O-]C(=O)CCC=CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C05601,KEGG,"{u'e-': 100, u'H': 8, u'C': 7, u'O': 6}","InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)",0,"[8, 9, 10]","[4.01, 2.84]",OC(CCC(=O)[O-])CC(=O)C(=O)[O-],"[-2, -1, 0]"
C05604,KEGG,"{u'e-': 102, u'H': 8, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1",2,"[6, 7, 8, 9, 10]","[13.3, 9.71, 5.27, 1.99]",Oc1c(O)cc2N[C@@H](Cc2c1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05606,KEGG,{},,0,[0],[],,[0]
C05607,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",0,"[9, 10]",[4.02],O[C@H](Cc1ccccc1)C(=O)[O-],"[-1, 0]"
C05608,KEGG,"{u'e-': 78, u'H': 8, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",1,"[7, 8]",[9.05],Oc1ccc(C=CC=O)cc1,"[-1, 0]"
C05610,KEGG,"{u'e-': 110, u'H': 12, u'C': 11, u'O': 4}","InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",1,"[11, 12]",[8.94],COc1cc(C=CC=O)cc(OC)c1O,"[-1, 0]"
C05613,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2",0,[8],[],O=COCc1ccccc1,[0]
C05615,KEGG,{},,0,[0],[],,[0]
C05616,KEGG,"{u'e-': 96, u'H': 7, u'C': 8, u'O': 5}","InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)",2,"[5, 6, 7, 8]","[13.24, 9.59, 3.94]",COc1cc(cc(O)c1O)C(=O)[O-],"[-3, -2, -1, 0]"
C05618,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 2, u'Cl': 1}","InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H",2,"[3, 4, 5]","[11.84, 8.12]",Oc1cccc(Cl)c1O,"[-2, -1, 0]"
C05619,KEGG,"{u'e-': 110, u'H': 9, u'C': 10, u'O': 5}","InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+",2,"[7, 8, 9, 10]","[13.11, 9.48, 3.49]",COc1cc(C=CC(=O)[O-])cc(O)c1O,"[-3, -2, -1, 0]"
C05620,KEGG,"{u'e-': 110, u'H': 12, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,1,7H2,(H,14,15)/t10-/m1/s1",1,"[11, 12, 13, 14]","[9.84, 6.25, 3.19]",CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C05622,KEGG,"{u'e-': 340, u'H': 29, u'C': 29, u'O': 17}","InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25?,26+,27-,28?,29-/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.31, 12.66, 11.81, 8.74, 7.3, 3.37]",OC[C@@]1(O)COC(OC2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@H]2Oc2cc(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C05623,KEGG,"{u'e-': 242, u'H': 19, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.23, 12.42, 11.84, 8.66, 7.87, 6.37]",OC[C@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C05625,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.63, 12.67, 12.21, 11.73, 8.66, 7.87, 6.37]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(=O)cc([O-])c4c3O)c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C05627,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2",1,"[7, 8]",[9.56],Oc1ccc(C=C)cc1,"[-1, 0]"
C05629,KEGG,"{u'e-': 80, u'H': 9, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",0,"[9, 10]",[4.73],[O-]C(=O)CCc1ccccc1,"[-1, 0]"
C05631,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",4,"[8, 9, 10, 11, 12]","[12.66, 9.69, 9.05, 7.85]",Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C05634,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2",1,"[8, 9]",[9.55],Oc1ccc2[nH]cc(CC=O)c2c1,"[-1, 0]"
C05635,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H9NO3/c12-8-1-2-9-6(4-8)3-7(11-9)5-10(13)14/h1-4,11-12H,5H2,(H,13,14)",1,"[7, 8, 9]","[9.57, 4.2]",Oc1ccc2[nH]c(CC(=O)[O-])cc2c1,"[-2, -1, 0]"
C05636,KEGG,"{u'e-': 96, u'H': 13, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2",2,"[11, 12, 13, 14]","[9.98, 9.33, 2.76]",Nc1c(cccc1O)C(=O)CC[NH3+],"[-1, 0, 1, 2]"
C05637,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)",2,"[5, 6, 7, 8]","[11.67, 9.14, 3.5]",Oc1cccc2c1[nH]ccc2=O,"[-2, -1, 0, 1]"
C05638,KEGG,"{u'e-': 96, u'H': 13, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2",2,"[11, 12, 13, 14]","[10.01, 9.34, 3.53]",Nc1c(cc(O)cc1)C(=O)CC[NH3+],"[-1, 0, 1, 2]"
C05639,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)",2,"[5, 6, 7, 8]","[11.65, 9.3, 1.85]",Oc1cc2c([nH]ccc2=O)cc1,"[-2, -1, 0, 1]"
C05640,KEGG,"{u'e-': 154, u'H': 6, u'C': 14, u'O': 6, u'N': 2}","InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)",0,"[6, 7, 8]","[3.88, 2.37]",Nc1c(C(=O)[O-])c2nc3c(cccc3oc2cc1=O)C(=O)[O-],"[-2, -1, 0]"
C05641,KEGG,"{u'e-': 130, u'H': 5, u'C': 10, u'O': 7, u'N': 1}","InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1-",2,"[3, 4, 5, 6, 7, 8]","[11.64, 9.76, 3.85, 1.77, 0.33]",Oc1c(C=CC(=O)C(=O)[O-])c(=O)[nH]c(c1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C05642,KEGG,"{u'e-': 140, u'H': 16, u'C': 13, u'O': 4, u'N': 2}","InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)",0,"[16, 17, 18, 19, 20]","[5.97, 4.07, 3.13, 0.22]",COc1cc(C(=O)CCNC(=O)C)c(NC=O)cc1,"[0, 1, 2, 3, 4]"
C05643,KEGG,"{u'e-': 132, u'H': 16, u'C': 13, u'O': 3, u'N': 2}","InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)",1,"[15, 16, 17, 18]","[9.29, 6.3, 4.21]",COc1c(O)cc2[nH]cc(CCNC(=O)C)c2c1,"[-1, 0, 1, 2]"
C05644,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)",0,"[10, 11]",[3.55],CC(C(=O)C(=O)[O-])c1c[nH]c2ccccc12,"[-1, 0]"
C05645,KEGG,"{u'e-': 116, u'H': 8, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)",2,"[6, 7, 8, 9, 10]","[10.2, 9.35, 3.34, 1.9]",Nc1c(cccc1O)C(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05646,KEGG,"{u'e-': 114, u'H': 8, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)",1,"[7, 8, 9]","[9.55, 3.14]",Oc1ccc2[nH]cc(CC(=O)C(=O)[O-])c2c1,"[-2, -1, 0]"
C05647,KEGG,"{u'e-': 110, u'H': 13, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)",2,"[11, 12, 13, 14, 15]","[9.91, 9.29, 3.64, 0.31]",[NH3+]CCC(=O)c1c(NC=O)ccc(O)c1,"[-1, 0, 1, 2, 3]"
C05648,KEGG,"{u'e-': 132, u'H': 12, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1",2,"[10, 11, 12, 13, 14, 15]","[9.77, 8.89, 3.57, 1.32, 0.25]",[NH3+][C@@H](CC(=O)c1c(NC=O)ccc(O)c1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05649,KEGG,"{u'e-': 70, u'H': 6, u'C': 6, u'N': 4}","InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2",0,"[6, 7]",[2.46],C1CN=c2ncncc2=N1,"[0, 1]"
C05650,KEGG,"{u'e-': 72, u'H': 8, u'C': 6, u'N': 4}","InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)",0,"[8, 9, 10]","[6.39, 2.47]",C1CNc2ncncc2N1,"[0, 1, 2]"
C05651,KEGG,"{u'e-': 118, u'H': 12, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1",2,"[10, 11, 12, 13, 14]","[9.89, 8.91, 4.14, 0.98]",Nc1c(cc(O)cc1)C(=O)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05652,KEGG,"{u'e-': 116, u'H': 8, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)",2,"[6, 7, 8, 9, 10]","[10.21, 9.34, 4.03, 1.98]",Nc1c(cc(O)cc1)C(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05653,KEGG,"{u'e-': 86, u'H': 6, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)",0,"[6, 7, 8]","[4.45, 3.28]",[O-]C(=O)c1ccccc1NC=O,"[-1, 0, 1]"
C05654,KEGG,"{u'e-': 110, u'H': 8, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)",2,"[6, 7, 8, 9, 10]","[12.11, 10.09, 3.66, 0.29]",Oc1c(CCC=O)c(=O)[nH]c(c1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05655,KEGG,"{u'e-': 118, u'H': 7, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)",2,"[5, 6, 7, 8, 9, 10]","[12.12, 10.1, 3.92, 2.73, 0.29]",Oc1c(CCC(=O)[O-])c(=O)[nH]c(c1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C05656,KEGG,"{u'e-': 132, u'H': 7, u'C': 10, u'O': 7, u'N': 1}","InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)",2,"[5, 6, 7, 8, 9, 10]","[12.11, 10.09, 3.84, 1.83, 0.27]",Oc1c(CCC(=O)C(=O)[O-])c(=O)[nH]c(c1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C05657,KEGG,"{u'e-': 116, u'H': 10, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)",1,"[9, 10, 11]","[9.52, 3.77]",OC(Cc1c[nH]c2cc(O)ccc12)C(=O)[O-],"[-2, -1, 0]"
C05658,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H",1,"[6, 7]",[9.15],Oc1c[nH]c2ccccc12,"[-1, 0]"
C05659,KEGG,"{u'e-': 102, u'H': 15, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",1,"[14, 15]",[9.76],COc1ccc2[nH]cc(CC[NH3+])c2c1,"[0, 1]"
C05660,KEGG,"{u'e-': 108, u'H': 10, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",0,"[10, 11]",[4.3],COc1ccc2[nH]cc(CC(=O)[O-])c2c1,"[-1, 0]"
C05662,KEGG,"{u'e-': 108, u'H': 7, u'C': 7, u'O': 7}","InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1",0,"[7, 8, 9, 10]","[5.2, 3.93, 3.12]",O[C@H]([C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C05663,KEGG,"{u'e-': 106, u'H': 6, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)",2,"[4, 5, 6, 7]","[10.7, 9.26, 2.85]",Oc1ccc2nc(cc(O)c2c1)C(=O)[O-],"[-3, -2, -1, 0]"
C05665,KEGG,"{u'e-': 40, u'H': 8, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2",1,"[7, 8]",[9.68],[NH3+]CCC=O,"[0, 1]"
C05668,KEGG,"{u'e-': 438, u'C': 24, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCO,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05669,KEGG,"{u'e-': 62, u'H': 4, u'C': 3, u'O': 4, u'N': 1}","InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)",1,"[3, 4, 5]","[8.91, 3.3]",[O-]C(=O)CCN(=O)=O,"[-2, -1, 0]"
C05670,KEGG,"{u'e-': 38, u'H': 7, u'C': 3, u'N': 2}","InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",1,"[6, 7]",[7.85],[NH3+]CCC#N,"[0, 1]"
C05672,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)",2,"[5, 6, 7, 8, 9]","[9.83, 8.23, 2.3, 1.4]",[NH3+]C(CP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05673,KEGG,"{u'e-': 224, u'C': 11, u'H': 19, u'O': 10, u'N': 4, u'P': 2}","InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1",2,"[17, 18, 19, 20, 21, 22, 23]","[12.58, 11.0, 5.92, 3.33, 2.52, 1.67]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CC[NH3+])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C05674,KEGG,"{u'e-': 256, u'C': 14, u'H': 25, u'O': 11, u'N': 4, u'P': 2}","InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1",1,"[24, 25, 26, 27, 28, 29]","[12.57, 5.92, 3.33, 2.54, 1.76]",C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,"[-2, -1, 0, 1, 2, 3]"
C05675,KEGG,{},,0,[0],[],,[0]
C05676,KEGG,{},,0,[0],[],,[0]
C05677,KEGG,{},,0,[0],[],,[0]
C05678,KEGG,"{u'e-': 74, u'C': 2, u'H': 8, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)",2,"[6, 7, 8, 9]","[9.87, 7.63, 1.01]",[NH3+]CC(O)P(=O)(O)[O-],"[-2, -1, 0, 1]"
C05679,KEGG,"{u'e-': 74, u'C': 3, u'H': 10, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)",2,"[8, 9, 10, 11]","[10.59, 7.86, 1.29]",C[NH2+]CCP(=O)(O)[O-],"[-2, -1, 0, 1]"
C05680,KEGG,"{u'e-': 82, u'C': 4, u'H': 12, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)",2,"[10, 11, 12, 13]","[9.85, 7.75, 1.2]",C[NH+](C)CCP(=O)(O)[O-],"[-2, -1, 0, 1]"
C05681,KEGG,{},,0,[0],[],,[0]
C05682,KEGG,"{u'e-': 72, u'H': 3, u'C': 2, u'O': 5, u'P': 1}","InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",1,"[2, 3, 4, 5]","[8.46, 4.18, 1.64]",OP(=O)([O-])CC(=O)[O-],"[-3, -2, -1, 0]"
C05683,KEGG,"{u'e-': 280, u'C': 26, u'H': 45, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21?,22+,24+,25+,26-/m1/s1",1,"[44, 45, 46, 47, 48]","[8.33, 6.45, 4.35, 1.46]",C[C@H](CCC(=O)NCCP(=O)(O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-2, -1, 0, 1, 2]"
C05684,KEGG,"{u'e-': 60, u'Se': 1, u'O': 3}","InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2",0,"[0, 1, 2]","[6.8, 1.2]",[O-][Se](=O)[O-],"[-2, -1, 0]"
C05686,KEGG,"{u'e-': 238, u'C': 10, u'H': 12, u'O': 10, u'N': 5, u'P': 1, u'Se': 1}","InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14]","[13.98, 12.46, 4.99, 2.63]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])O[Se](=O)(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0]"
C05688,KEGG,"{u'e-': 82, u'C': 3, u'H': 7, u'O': 2, u'N': 1, u'Se': 1}","InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",2,"[5, 6, 7, 8]","[10.08, 8.4, 1.27]",[NH3+][C@@H](C[SeH])C(=O)[O-],"[-2, -1, 0, 1]"
C05689,KEGG,"{u'e-': 90, u'C': 4, u'H': 9, u'O': 2, u'N': 1, u'Se': 1}","InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",1,"[8, 9, 10]","[8.4, 1.46]",C[Se]C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05690,KEGG,"{u'e-': 106, u'C': 6, u'H': 14, u'O': 2, u'N': 1, u'Se': 1}","InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1",1,"[13, 14, 15]","[9.41, 2.04]",C[Se+](C)CC[C@H]([NH3+])C(=O)[O-],"[0, 1, 2]"
C05691,KEGG,"{u'e-': 228, u'C': 15, u'H': 23, u'O': 5, u'N': 6, u'Se': 1}","InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1",3,"[20, 21, 22, 23, 24, 25]","[13.95, 12.44, 9.41, 4.99, 1.6]",C[Se+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-2, -1, 0, 1, 2, 3]"
C05692,KEGG,"{u'e-': 220, u'C': 14, u'H': 20, u'O': 5, u'N': 6, u'Se': 1}","InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10?,13-/m0/s1",2,"[18, 19, 20, 21, 22]","[12.47, 9.5, 4.99, 1.31]",Nc1c2ncn([C@H]3O[C@H](C[Se]CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)C3O)c2ncn1,"[-2, -1, 0, 1, 2]"
C05693,KEGG,{},,0,[0],[],,[0]
C05694,KEGG,{},,0,[0],[],,[0]
C05695,KEGG,"{u'e-': 158, u'C': 9, u'H': 15, u'O': 5, u'N': 2, u'Se': 1}","InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6?/m0/s1",1,"[14, 15, 16, 17, 18, 19]","[9.54, 5.33, 3.36, 1.3, 0.36]",C[Se]CC(NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05696,KEGG,"{u'e-': 278, u'C': 10, u'H': 11, u'O': 13, u'N': 5, u'P': 2, u'Se': 1}","InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1",1,"[10, 11, 12, 13, 14, 15]","[12.61, 5.94, 4.94, 2.64, 0.85]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])O[Se](=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0]"
C05697,KEGG,"{u'e-': 68, u'Se': 1, u'O': 4}","InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)",0,"[0, 1]",[1.8],[O-][Se](=O)(=O)[O-],"[-2, -1]"
C05698,KEGG,"{u'e-': 90, u'C': 4, u'H': 9, u'O': 2, u'N': 1, u'Se': 1}","InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",2,"[7, 8, 9, 10]","[10.28, 9.41, 1.41]",[NH3+][C@@H](CC[SeH])C(=O)[O-],"[-2, -1, 0, 1]"
C05699,KEGG,"{u'e-': 136, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'Se': 1}","InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",2,"[12, 13, 14, 15, 16]","[9.54, 8.36, 1.9, 1.2]",[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05702,KEGG,"{u'e-': 104, u'C': 4, u'H': 8, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)",1,"[7, 8, 9, 10, 11]","[9.46, 6.89, 2.28, 1.52]",[NH3+]C(CCOP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05703,KEGG,"{u'e-': 44, u'H': 4, u'C': 1, u'Se': 1}","InChI=1S/CH4Se/c1-2/h2H,1H3",1,"[3, 4]",[10.34],C[SeH],"[-1, 0]"
C05704,KEGG,"{u'e-': 162, u'C': 6, u'H': 12, u'O': 4, u'N': 2, u'Se': 2}","InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",2,"[10, 11, 12, 13, 14]","[8.61, 8.01, 1.32, 0.64]",[NH3+][C@@H](C[Se][Se]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05705,KEGG,"{u'e-': 98, u'C': 3, u'H': 6, u'O': 4, u'N': 1, u'Se': 1}","InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",1,"[5, 6, 7, 8]","[8.88, 1.64, 0.89]",[NH3+][C@@H](C[Se](=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C05706,KEGG,"{u'e-': 112, u'C': 6, u'H': 11, u'O': 3, u'N': 1, u'Se': 1}","InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1",1,"[10, 11, 12]","[8.23, 1.72]",CC=C[Se](=O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05707,KEGG,"{u'e-': 178, u'C': 8, u'H': 16, u'O': 4, u'N': 2, u'Se': 2}","InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18]","[9.8, 9.2, 1.35, 0.74]",[NH3+][C@@H](CC[Se][Se]CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05708,KEGG,"{u'e-': 106, u'C': 5, u'H': 11, u'O': 3, u'N': 1, u'Se': 1}","InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1",1,"[10, 11, 12]","[9.11, 1.6]",C[Se](=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05710,KEGG,{},,0,[0],[],,[0]
C05711,KEGG,"{u'e-': 128, u'H': 12, u'C': 9, u'O': 5, u'N': 3}","InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1",1,"[11, 12, 13, 14, 15, 16]","[9.54, 5.38, 2.36, 1.36, 0.27]",[NH3+][C@@H](CCC(=O)N[C@@H](CC#N)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05712,KEGG,{},,0,[0],[],,[0]
C05713,KEGG,{},,0,[0],[],,[0]
C05714,KEGG,"{u'e-': 38, u'H': 6, u'C': 3, u'N': 2}","InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3",0,"[6, 7]",[6.64],CC(N)C#N,"[0, 1]"
C05715,KEGG,"{u'e-': 68, u'H': 8, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)",0,"[8, 9, 10]","[6.71, 2.2]",[NH3+]C(CCC(=O)[O-])C#N,"[0, 1, 2]"
C05717,KEGG,"{u'e-': 68, u'H': 8, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)",1,"[7, 8, 9]","[8.8, 0.32]",[NH3+]C(CCC#N)C(=O)[O-],"[-1, 0, 1]"
C05718,KEGG,{},,0,[0],[],,[0]
C05720,KEGG,"{u'e-': 138, u'C': 12, u'Cl': 2, u'H': 8, u'O': 2, u'N': 1}","InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H",1,"[7, 8, 9, 10]","[9.98, 6.95, 2.72]",Oc1ccc(Nc2cc(Cl)c([O-])c(Cl)c2)cc1,"[-2, -1, 0, 1]"
C05721,KEGG,"{u'e-': 152, u'H': 19, u'C': 16, u'S': 1, u'N': 3}","InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3",0,"[19, 20, 21]","[5.25, 4.63]",CN(C)c1cc2c(Nc3c(S2)cc(cc3)N(C)C)cc1,"[0, 1, 2]"
C05723,KEGG,{},,0,[0],[],,[0]
C05726,KEGG,{},,0,[0],[],,[0]
C05727,KEGG,{},,0,[0],[],,[0]
C05729,KEGG,{},,0,[0],[],,[0]
C05730,KEGG,"{u'e-': 234, u'C': 17, u'H': 36, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1",4,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[10.89, 10.35, 9.9, 9.34, 5.79, 4.64, 3.66, 1.87]",[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C05731,KEGG,"{u'e-': 180, u'H': 20, u'C': 12, u'O': 11}","InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.95, 13.43, 12.72, 12.02, 10.91]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C05737,KEGG,{},,0,[0],[],,[0]
C05744,KEGG,{},,0,[0],[],,[0]
C05745,KEGG,{},,0,[0],[],,[0]
C05746,KEGG,{},,0,[0],[],,[0]
C05747,KEGG,{},,0,[0],[],,[0]
C05748,KEGG,{},,0,[0],[],,[0]
C05749,KEGG,{},,0,[0],[],,[0]
C05750,KEGG,{},,0,[0],[],,[0]
C05751,KEGG,{},,0,[0],[],,[0]
C05752,KEGG,{},,0,[0],[],,[0]
C05753,KEGG,{},,0,[0],[],,[0]
C05754,KEGG,{},,0,[0],[],,[0]
C05755,KEGG,{},,0,[0],[],,[0]
C05756,KEGG,{},,0,[0],[],,[0]
C05757,KEGG,{},,0,[0],[],,[0]
C05758,KEGG,{},,0,[0],[],,[0]
C05759,KEGG,{},,0,[0],[],,[0]
C05760,KEGG,{},,0,[0],[],,[0]
C05761,KEGG,{},,0,[0],[],,[0]
C05762,KEGG,{},,0,[0],[],,[0]
C05763,KEGG,{},,0,[0],[],,[0]
C05764,KEGG,{},,0,[0],[],,[0]
C05765,KEGG,"{u'e-': 118, u'C': 5, u'H': 8, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1",1,"[7, 8, 9, 10, 11]","[7.46, 6.3, 3.77, 1.18]",[NH3+][C@@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C05766,KEGG,"{u'e-': 440, u'H': 36, u'C': 40, u'O': 16, u'N': 4}","InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)",0,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[5.15, 4.78, 4.52, 4.31, 4.1, 3.89, 3.64, 3.27]",[O-]C(=O)CCc1c2Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc4c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc5c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc([nH]2)c1CC(=O)[O-])[nH]5)[nH]4)[nH]3,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C05767,KEGG,"{u'e-': 434, u'H': 30, u'C': 40, u'O': 16, u'N': 4}","InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-",0,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[5.04, 4.67, 4.42, 4.2, 4.0, 3.79, 3.53, 3.16]",[O-]C(=O)CCc1c(CC(=O)[O-])c2=Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]3)C=C3N=C(C=C4N=C(C=c1[nH]2)C(=C4CCC(=O)[O-])CC(=O)[O-])C(=C3CCC(=O)[O-])CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C05768,KEGG,"{u'e-': 352, u'H': 40, u'C': 36, u'O': 8, u'N': 4}","InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",0,"[40, 41, 42, 43, 44]","[5.05, 4.62, 4.27, 3.85]",Cc1c2Cc3c(CCC(=O)[O-])c(C)c(Cc4c(CCC(=O)[O-])c(C)c(Cc5c(CCC(=O)[O-])c(C)c(Cc([nH]2)c1CCC(=O)[O-])[nH]5)[nH]4)[nH]3,"[-4, -3, -2, -1, 0]"
C05769,KEGG,"{u'e-': 346, u'H': 34, u'C': 36, u'O': 8, u'N': 4}","InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-",0,"[34, 35, 36, 37, 38, 39, 40]","[5.18, 4.78, 4.49, 4.23, 3.95, 3.56]",Cc1c(CCC(=O)[O-])c2=Cc3c(C)c(CCC(=O)[O-])c([nH]3)C=C3N=C(C=C4N=C(C=c1[nH]2)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C05770,KEGG,"{u'e-': 346, u'H': 34, u'C': 36, u'O': 8, u'N': 4}","InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",0,"[34, 35, 36, 37, 38, 39, 40]","[5.16, 4.76, 4.47, 4.2, 3.92, 3.52]",Cc1c(CCC(=O)[O-])c2=CC3=NC(=CC4=NC(=Cc5c(CCC(=O)[O-])c(C)c([nH]5)C=c1[nH]2)C(=C4CCC(=O)[O-])C)C(=C3CCC(=O)[O-])C,"[-4, -3, -2, -1, 0, 1, 2]"
C05771,KEGG,"{u'e-': 42, u'H': 10, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",1,"[9, 10]",[9.6],CC(O)C[NH3+],"[0, 1]"
C05772,KEGG,"{u'e-': 464, u'H': 42, u'C': 43, u'O': 16, u'N': 4}","InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[5.13, 4.76, 4.5, 4.28, 4.07, 3.86, 3.6, 3.23]",CC1c2c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]3)C=C3N=C(C=C4N=C1[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[nH]2,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C05773,KEGG,"{u'e-': 470, u'H': 55, u'C': 45, u'O': 14, u'N': 4}","InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1",1,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[8.71, 5.13, 4.75, 4.49, 4.26, 4.03, 3.76, 3.39]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05774,KEGG,"{u'e-': 502, u'H': 75, u'C': 48, u'O': 8, u'N': 11}","InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;/m1./s1",2,"[73, 74, 75, 76, 77, 78, 79, 80, 81]","[9.07, 8.01, 6.56, 6.18, 5.9, 5.64, 5.36, 4.97]",C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C05775,KEGG,"{u'e-': 148, u'H': 18, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1",2,"[16, 17, 18, 19]","[13.89, 12.46, 6.0]",Cc1c(C)cc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C05776,KEGG,{},,0,[0],[],,[0]
C05777,KEGG,"{u'e-': 450, u'H': 48, u'C': 42, u'O': 13, u'N': 6}","InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1",1,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[8.11, 6.12, 5.32, 4.71, 4.35, 4.06, 3.76, 3.36]",C[C@]1(CC(=O)N)[C@H](CCC(=O)[O-])[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(=O)[O-])C(=Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c([nH]3)C3=C5N[C@H](CC1=N2)[C@@H](CC(=O)[O-])[C@@H]5CCC3=O)[NH2+]4,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05778,KEGG,"{u'e-': 454, u'H': 38, u'C': 42, u'O': 16, u'N': 4}","InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[4.97, 4.6, 4.34, 4.12, 3.91, 3.69, 3.43, 3.06]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c([nH]3)C=c3[nH]c(=CC4=NC(=CC1=N2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C05779,KEGG,{},,0,[0],[],,[0]
C05780,KEGG,{},,0,[0],[],,[0]
C05781,KEGG,{},,0,[0],[],,[0]
C05782,KEGG,{},,0,[0],[],,[0]
C05783,KEGG,{},,0,[0],[],,[0]
C05784,KEGG,{},,0,[0],[],,[0]
C05785,KEGG,{},,0,[0],[],,[0]
C05786,KEGG,"{u'e-': 312, u'H': 36, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.22, 5.68, 5.2, 4.48, 4.06, 3.68, 3.23]",CCC1=C(C)C(=CC2=NC(=Cc3c(CCC(=O)[O-])c(C)c([nH]3)C=C3NC(=O)[C@H](C)C3=CC)C(=C2C)CCC(=O)[O-])NC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05787,KEGG,"{u'e-': 494, u'H': 50, u'C': 45, u'O': 18, u'N': 4}","InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1",0,"[50, 51, 52, 53, 54, 55, 56]","[6.3, 5.66, 4.4, 3.89, 3.4, 2.9]",CC1=C(C=C)C(=Cc2c(C)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c(Cc3c(CCC(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])c(C)c([nH]3)C=C3NC(=O)C(=C3C)C=C)[nH]2)NC1=O,"[-2, -1, 0, 1, 2, 3, 4]"
C05789,KEGG,"{u'e-': 322, u'H': 46, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",0,"[46, 47, 48, 49, 50, 51, 52]","[6.34, 5.76, 4.71, 4.29, 3.93, 3.49]",CCC1C(C)C(=O)NC1Cc1c(C)c(CCC(=O)[O-])c(Cc2c(CCC(=O)[O-])c(C)c(CC3NC(=O)C(CC)C3C)[nH]2)[nH]1,"[-2, -1, 0, 1, 2, 3, 4]"
C05790,KEGG,"{u'e-': 318, u'H': 42, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",1,"[41, 42, 43, 44, 45, 46, 47]","[7.08, 6.2, 4.67, 4.23, 3.78, 3.33]",CCC1=C(C)C(=O)NC1Cc1c(C)c(CCC(=O)[O-])c(Cc2c(CCC(=O)[O-])c(C)c(CC3NC(=O)C(=C3C)CC)[nH]2)[nH]1,"[-3, -2, -1, 0, 1, 2, 3]"
C05791,KEGG,"{u'e-': 316, u'H': 40, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",1,"[39, 40, 41, 42, 43, 44, 45]","[7.12, 6.34, 4.66, 4.21, 3.74, 3.28]",CCC1=C(C)C(=O)NC1Cc1c(C)c(CCC(=O)[O-])c(Cc2c(CCC(=O)[O-])c(C)c(CC3NC(=O)C(=C3C)C=C)[nH]2)[nH]1,"[-3, -2, -1, 0, 1, 2, 3]"
C05793,KEGG,"{u'e-': 320, u'H': 44, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+",0,"[44, 45, 46, 47, 48, 49, 50, 51]","[6.47, 5.96, 5.48, 4.54, 4.13, 3.77, 3.34]",CCC1C(Cc2c(C)c(CCC(=O)[O-])c([nH]2)C=C2N=C(CC3NC(=O)C(CC)C3C)C(=C2CCC(=O)[O-])C)NC(=O)C1C,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05794,KEGG,"{u'e-': 316, u'H': 40, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.56, 6.08, 5.62, 4.49, 4.05, 3.65, 3.19]",CCC1=C(C)C(=O)NC1Cc1c(C)c(CCC(=O)[O-])c([nH]1)C=C1N=C(CC2NC(=O)C(=C2C)CC)C(=C1CCC(=O)[O-])C,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05795,KEGG,"{u'e-': 314, u'H': 38, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.63, 6.14, 5.66, 4.48, 4.03, 3.62, 3.13]",CCC1=C(C)C(=O)NC1Cc1c(C)c(CCC(=O)[O-])c([nH]1)C=C1N=C(CC2NC(=O)C(=C2C)C=C)C(=C1CCC(=O)[O-])C,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05796,KEGG,{},,0,[0],[],,[0]
C05797,KEGG,"{u'e-': 472, u'H': 74, u'C': 55, u'O': 5, u'N': 4}","InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1",1,"[73, 74, 75, 76]","[7.09, 4.6, 2.63]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-1, 0, 1, 2]"
C05798,KEGG,"{u'e-': 490, u'H': 80, u'C': 56, u'O': 6, u'N': 4}","InChI=1S/C56H78N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,52,58,60H,13-23,25-27H2,1-12H3/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+,52-/m1/s1",3,"[77, 78, 79, 80]","[13.58, 10.2, 7.08]",CC[C@@H]1[C@@H](C)C2=Cc3c(C(=O)C)c(C)c([nH]3)C=C3[NH+]=C([C@@H](CCC(=O)OCC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=C1[NH2+]2)c4C,"[-1, 0, 1, 2]"
C05799,KEGG,{},,0,[0],[],,[0]
C05800,KEGG,"{u'e-': 278, u'H': 54, u'C': 36, u'O': 1}","InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+",1,"[53, 54]",[9.33],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/C)C,"[-1, 0]"
C05801,KEGG,"{u'e-': 134, u'H': 22, u'C': 16, u'O': 2}","InChI=1S/C16H22O2/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(17)16(14)18/h5-6,8-10,17-18H,4,7,11H2,1-3H3/b13-10+",2,"[20, 21, 22]","[12.66, 9.21]",CC(=CCCC(=CCc1c(O)c(O)ccc1)C)C,"[-2, -1, 0]"
C05802,KEGG,"{u'e-': 294, u'H': 56, u'C': 37, u'O': 2}","InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+",1,"[55, 56]",[9.79],COc1cccc(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)c1O,"[-1, 0]"
C05803,KEGG,"{u'e-': 300, u'H': 54, u'C': 37, u'O': 3}","InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+",0,[54],[],COC1=CC(=O)C=C(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O,[0]
C05804,KEGG,"{u'e-': 308, u'H': 56, u'C': 38, u'O': 3}","InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+",0,[56],[],COC1=CC(=O)C(C)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O,[0]
C05805,KEGG,"{u'e-': 316, u'H': 55, u'C': 38, u'O': 4}","InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+",0,"[55, 56]",[5.81],CO[C-]1C(=O)C(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C)C(=O)C1=O,"[-1, 0]"
C05807,KEGG,"{u'e-': 126, u'H': 22, u'C': 16, u'O': 1}","InChI=1S/C16H22O/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17/h4-5,7,9-11,17H,6,8,12H2,1-3H3/b14-11+",1,"[21, 22]",[9.33],CC(=CCC/C(=C/Cc1ccccc1O)/C)C,"[-1, 0]"
C05808,KEGG,"{u'e-': 134, u'H': 22, u'C': 16, u'O': 2}","InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-9-10-15(17)11-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+",2,"[20, 21, 22]","[10.62, 9.14]",CC(=CCC/C(=C/Cc1c(O)cc(O)cc1)/C)C,"[-2, -1, 0]"
C05809,KEGG,"{u'e-': 376, u'H': 69, u'C': 47, u'O': 3}","InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+",1,"[68, 69, 70]","[9.48, 4.35]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(O)ccc(c1)C(=O)[O-])/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C05810,KEGG,"{u'e-': 354, u'H': 70, u'C': 46, u'O': 1}","InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+",1,"[69, 70]",[9.33],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/C)/C)/C)/C)C,"[-1, 0]"
C05811,KEGG,"{u'e-': 362, u'H': 70, u'C': 46, u'O': 2}","InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+",2,"[68, 69, 70]","[12.66, 9.21]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=CCc1c(O)c(O)ccc1)C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C05812,KEGG,"{u'e-': 370, u'H': 72, u'C': 47, u'O': 2}","InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+",1,"[71, 72]",[9.79],COc1cccc(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)c1O,"[-1, 0]"
C05813,KEGG,"{u'e-': 376, u'H': 70, u'C': 47, u'O': 3}","InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+",0,[70],[],COC1=CC(=O)C=C(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O,[0]
C05814,KEGG,"{u'e-': 384, u'H': 72, u'C': 48, u'O': 3}","InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+",0,[72],[],COC1=CC(=O)C(C)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=O,[0]
C05815,KEGG,"{u'e-': 392, u'H': 71, u'C': 48, u'O': 4}","InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+",0,"[71, 72]",[5.81],COC1=C([O-])C(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C)C(=O)C1=O,"[-1, 0]"
C05817,KEGG,"{u'e-': 126, u'H': 10, u'C': 11, u'O': 6}","InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1",0,"[10, 11, 12]","[4.34, 3.63]",O[C@@H]1C=CC=C([C@H]1C(=O)[O-])C(=O)CCC(=O)[O-],"[-2, -1, 0]"
C05818,KEGG,"{u'e-': 158, u'H': 22, u'C': 20, u'O': 2}","InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3/b15-11+",1,"[21, 22]",[12.48],CC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C,"[-1, 0]"
C05819,KEGG,"{u'e-': 168, u'H': 26, u'C': 21, u'O': 2}","InChI=1S/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12+",2,"[24, 25, 26]","[11.3, 9.38]",CC(=CCCC(=CCc1c(O)c2ccccc2c(O)c1C)C)C,"[-2, -1, 0]"
C05820,KEGG,"{u'e-': 226, u'C': 13, u'H': 19, u'O': 9, u'N': 6, u'P': 1}","InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1",2,"[17, 18, 19, 20, 21, 22]","[13.93, 12.46, 6.83, 4.98, 0.76]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)[C@H]([NH3+])CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1, 2, 3]"
C05821,KEGG,"{u'e-': 348, u'H': 27, u'C': 30, u'O': 15, u'N': 3}","InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1",6,"[21, 22, 23, 24, 25, 26, 27, 28, 29]","[13.15, 12.55, 10.09, 9.59, 9.1, 7.48, 6.94, 6.39]",Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2c(O)c(O)ccc2)NC(=O)c2c(O)c(O)ccc2)c1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05822,KEGG,"{u'e-': 168, u'C': 9, u'H': 12, u'O': 8, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",1,"[11, 12, 13, 14, 15, 16]","[12.76, 6.23, 5.57, 2.39, 0.74]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C05823,KEGG,"{u'e-': 64, u'H': 5, u'C': 3, u'S': 1, u'O': 3}","InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1",1,"[4, 5, 6]","[9.95, 3.73]",O[C@@H](CS)C(=O)[O-],"[-2, -1, 0]"
C05824,KEGG,"{u'e-': 104, u'C': 3, u'H': 6, u'O': 5, u'N': 1, u'S': 2}","InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",1,"[5, 6, 7]","[8.99, 1.17]",[NH3+][C@@H](CSS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C05825,KEGG,"{u'e-': 78, u'H': 11, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)",1,"[10, 11, 12]","[9.11, 2.25]",CC(=O)CCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C05827,KEGG,"{u'e-': 66, u'H': 8, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3",1,"[7, 8, 9]","[13.33, 6.28]",Cn1cnc(CC=O)c1,"[-1, 0, 1]"
C05828,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)",0,"[7, 8, 9]","[6.45, 3.68]",Cn1cnc(CC(=O)[O-])c1,"[-1, 0, 1]"
C05829,KEGG,"{u'e-': 100, u'H': 8, u'C': 6, u'O': 5, u'N': 2}","InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1",0,"[8, 9, 10]","[4.35, 3.59]",NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C05830,KEGG,"{u'e-': 114, u'H': 8, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)",1,"[7, 8, 9, 10]","[10.48, 3.85, 0.63]",COc1c2nc(cc(O)c2ccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C05831,KEGG,"{u'e-': 88, u'H': 8, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",0,"[8, 9, 10]","[4.78, 1.9]",COc1cccc(C(=O)[O-])c1N,"[-1, 0, 1]"
C05832,KEGG,"{u'e-': 122, u'H': 10, u'C': 12, u'O': 4, u'N': 1}","InChI=1S/C12H11NO4/c14-10-2-1-7-3-9(4-8(7)5-10)12(17)13-6-11(15)16/h1-2,4-5,14H,3,6H2,(H,13,17)(H,15,16)",1,"[9, 10, 11]","[9.36, 3.49]",Oc1cc2c(CC(=C2)C(=O)NCC(=O)[O-])cc1,"[-2, -1, 0]"
C05834,KEGG,"{u'e-': 86, u'H': 9, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)",1,"[8, 9, 10]","[13.43, 2.82]",CC1(O)C(=O)Nc2ccccc12,"[-1, 0, 1]"
C05835,KEGG,"{u'e-': 108, u'H': 8, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)",0,"[8, 9, 10]","[3.9, 3.2]",[O-]C(=O)CC(=O)c1ccccc1NC=O,"[-1, 0, 1]"
C05837,KEGG,"{u'e-': 234, u'C': 16, u'H': 19, u'O': 9, u'N': 2, u'S': 2}","InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1",2,"[17, 18, 19]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C05838,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-",1,"[6, 7, 8]","[9.35, 3.54]",Oc1ccccc1C=CC(=O)[O-],"[-2, -1, 0]"
C05839,KEGG,"{u'e-': 172, u'H': 17, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1",2,"[15, 16, 17, 18]","[13.2, 12.2, 3.2]",OC[C@H]1O[C@@H](Oc2ccccc2C=CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C05840,KEGG,"{u'e-': 68, u'H': 4, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)",0,"[4, 5, 6, 7]","[3.98, 3.28, 2.48]",[NH3+]C(=CC(=O)[O-])C(=O)[O-],"[-1, 0, 1, 2]"
C05841,KEGG,"{u'e-': 134, u'H': 13, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",2,"[11, 12, 13, 14]","[13.67, 11.72, 2.76]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(=O)[O-],"[-2, -1, 0, 1]"
C05842,KEGG,"{u'e-': 80, u'H': 8, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)",1,"[7, 8, 9]","[12.21, 0.58]",Cn1cc(ccc1=O)C(=O)N,"[-1, 0, 1]"
C05843,KEGG,"{u'e-': 80, u'H': 8, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)",1,"[7, 8]",[11.94],Cn1ccc(=O)c(c1)C(=O)N,"[-1, 0]"
C05844,KEGG,"{u'e-': 134, u'C': 7, u'H': 13, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1",1,"[12, 13, 14, 15, 16]","[9.54, 5.72, 3.72, 1.46]",[NH3+][C@@H](CCC(=O)NCCS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05845,KEGG,"{u'e-': 544, u'C': 54, u'H': 85, u'O': 12, u'N': 1, u'P': 2}","InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/b39-17+,40-19-,41-21-,42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-/t50-,51-,52+,53-,54-/m1/s1",1,"[84, 85, 86, 87, 88, 89]","[12.9, 5.66, 3.18, 1.88, 1.2]",CC(=CCC/C(=C/C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\C/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0, 1, 2]"
C05847,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+",1,"[17, 18, 19, 20]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)C,"[-3, -2, -1, 0]"
C05848,KEGG,"{u'e-': 148, u'H': 21, u'C': 17, u'O': 3}","InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+",1,"[20, 21, 22]","[9.48, 4.35]",CC(=CCC/C(=C/Cc1c(O)ccc(c1)C(=O)[O-])/C)C,"[-2, -1, 0]"
C05849,KEGG,"{u'e-': 256, u'H': 46, u'C': 31, u'O': 3}","InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+",0,[46],[],CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12OC1(C)C(=O)c1ccccc1C2=O)/C,[0]
C05850,KEGG,{},,0,[0],[],,[0]
C05851,KEGG,"{u'e-': 76, u'H': 6, u'C': 9, u'O': 2}",InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,0,[6],[],O=c1oc2ccccc2cc1,[0]
C05852,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",1,"[6, 7, 8]","[9.38, 4.0]",Oc1ccccc1CC(=O)[O-],"[-2, -1, 0]"
C05853,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",0,[10],[],OCCc1ccccc1,[0]
C05855,KEGG,"{u'e-': 166, u'H': 20, u'C': 15, u'O': 7}","InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",2,"[18, 19, 20]","[13.19, 12.2]",OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-2, -1, 0]"
C05856,KEGG,"{u'e-': 138, u'C': 12, u'H': 15, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1",2,"[13, 14, 15, 16, 17]","[11.59, 9.37, 6.24, 2.9]",Cc1c(CC=O)sc[n+]1Cc1cnc(C)nc1N,"[-1, 0, 1, 2, 3]"
C05859,KEGG,"{u'e-': 280, u'H': 42, u'C': 25, u'O': 7, u'P': 2}","InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-",1,"[41, 42, 43, 44]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C05860,KEGG,"{u'e-': 584, u'C': 47, u'H': 80, u'O': 22, u'N': 2, u'P': 2}","InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/b27-15+,28-17+,29-19-/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43?,44?,45?,46-,47?/m1/s1",3,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.58, 13.01, 12.18, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C05861,KEGG,"{u'e-': 670, u'C': 53, u'H': 90, u'O': 27, u'N': 2, u'P': 2}","InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19-/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47?,48?,49?,50?,51-,52?,53?/m1/s1",4,"[86, 87, 88, 89, 90, 91, 92, 93, 94]","[13.99, 13.2, 12.52, 11.98, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)C(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05864,KEGG,"{u'e-': 928, u'C': 71, u'H': 120, u'O': 42, u'N': 2, u'P': 2}","InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19-/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60?,61?,62?,63?,64?,65?,66-,67+,68?,69?,70?,71?/m1/s1",4,"[116, 117, 118, 119, 120, 121, 122, 123, 124]","[13.22, 12.7, 12.31, 11.86, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)C(OC4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05868,KEGG,"{u'e-': 1272, u'C': 95, u'H': 160, u'O': 62, u'N': 2, u'P': 2}","InChI=1S/C95H162N2O62P2/c1-34(2)13-9-14-35(3)15-10-16-36(4)17-11-18-37(5)19-12-20-38(6)21-22-138-160(132,133)159-161(134,135)158-86-53(97-40(8)108)64(119)77(49(31-106)147-86)150-85-52(96-39(7)107)63(118)78(48(30-105)146-85)151-91-76(131)80(153-94-84(71(126)60(115)46(28-103)144-94)157-95-83(70(125)59(114)47(29-104)145-95)156-90-74(129)67(122)56(111)43(25-100)141-90)62(117)51(149-91)32-136-87-75(130)79(152-93-82(69(124)58(113)45(27-102)143-93)155-89-73(128)66(121)55(110)42(24-99)140-89)61(116)50(148-87)33-137-92-81(68(123)57(112)44(26-101)142-92)154-88-72(127)65(120)54(109)41(23-98)139-88/h13,15,17,19,38,41-95,98-106,109-131H,9-12,14,16,18,20-33H2,1-8H3,(H,96,107)(H,97,108)(H,132,133)(H,134,135)/b35-15+,36-17+,37-19-/t38?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77?,78?,79?,80?,81?,82?,83?,84?,85?,86-,87+,88?,89?,90?,91?,92+,93?,94?,95?/m1/s1",4,"[156, 157, 158, 159, 160, 161, 162, 163, 164]","[12.97, 12.54, 12.19, 11.76, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)C5OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)C(OC5O[C@H](CO)[C@@H](O)[C@H](O)C5OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)C(OC4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C05869,KEGG,{},,0,[0],[],,[0]
C05892,KEGG,"{u'e-': 530, u'C': 34, u'H': 52, u'O': 24, u'N': 7, u'P': 2}","InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[10.21, 5.82, 4.38, 3.87, 3.49, 3.12, 2.69, 1.7]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05893,KEGG,"{u'e-': 1014, u'C': 94, u'H': 153, u'O': 26, u'N': 8, u'P': 2}","InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85?,86-,93?,94-/m1/s1",0,"[153, 154, 155, 156, 157, 158, 159, 160, 161]","[4.81, 4.32, 3.93, 3.61, 3.32, 3.01, 2.61, 1.69]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C05894,KEGG,"{u'e-': 1014, u'C': 94, u'H': 155, u'O': 25, u'N': 9, u'P': 2}","InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85?,86-,93?,94-/m1/s1",0,"[155, 156, 157, 158, 159, 160, 161, 162, 163]","[4.92, 4.43, 4.04, 3.71, 3.4, 3.08, 2.68, 1.7]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)N)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C05895,KEGG,"{u'e-': 1164, u'C': 104, u'H': 170, u'O': 30, u'N': 14, u'P': 2}","InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95?,96-,103?,104-/m1/s1",0,"[170, 171, 172, 173, 174, 175, 176, 177, 178]","[4.78, 4.3, 3.98, 3.7, 3.42, 3.11, 2.71, 1.7]",C[C@@H](O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=[NH+][C@@H](C)C(=[NH+][C@H](CCC(=[NH+][C@@H](CCCCNC(=O)C[NH+]=C([O-])C[NH+]=C([O-])C[NH+]=C([O-])C[NH+]=C([O-])C[NH3+])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])[O-])C(=O)N)[O-])[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C05896,KEGG,{},,0,[0],[],,[0]
C05897,KEGG,"{u'e-': 928, u'C': 87, u'H': 139, u'O': 23, u'N': 7, u'P': 2}","InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1",0,"[139, 140, 141, 142, 143, 144, 145, 146, 147]","[4.8, 4.33, 3.99, 3.69, 3.4, 3.1, 2.7, 1.7]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05898,KEGG,"{u'e-': 1036, u'C': 95, u'H': 152, u'O': 28, u'N': 8, u'P': 2}","InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85?,86-,94?,95-/m1/s1",0,"[152, 153, 154, 155, 156, 157, 158, 159, 160]","[4.84, 4.37, 4.01, 3.7, 3.4, 3.08, 2.68, 1.7]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05901,KEGG,"{u'e-': 128, u'H': 12, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",4,"[8, 9, 10, 11, 12]","[12.68, 10.62, 9.49, 8.91]",Oc1cc(C=Cc2cc(O)c(O)cc2)cc(O)c1,"[-4, -3, -2, -1, 0]"
C05902,KEGG,"{u'e-': 156, u'H': 11, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3",2,"[9, 10, 11, 12]","[8.65, 7.88, 6.38]",COc1c(oc2cc(=O)cc([O-])c2c1O)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C05903,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",3,"[6, 7, 8, 9, 10]","[10.63, 8.63, 7.86, 6.38]",Oc1ccc(cc1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C05904,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1",2,"[7, 8, 9, 10, 11]","[8.72, 7.81, 6.84, 6.03]",Oc1ccc(cc1)c1[o+]c2cc(O)cc([O-])c2cc1[O-],"[-3, -2, -1, 0, 1]"
C05905,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",3,"[6, 7, 8, 9, 10, 11]","[11.75, 8.39, 7.72, 6.81, 6.01]",Oc1cc([O-])c2cc([O-])c([o+]c2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1]"
C05906,KEGG,"{u'e-': 160, u'H': 14, u'C': 15, u'O': 7}","InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1",5,"[9, 10, 11, 12, 13, 14]","[13.11, 12.47, 10.85, 9.55, 8.95]",O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C05907,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1",4,"[10, 11, 12, 13, 14]","[12.66, 10.87, 9.56, 8.96]",OC1C[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C05908,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1",4,"[5, 6, 7, 8, 9, 10, 11]","[13.42, 10.76, 8.14, 7.56, 6.77, 5.98]",Oc1cc([O-])c2cc([O-])c([o+]c2c1)c1cc(O)c(O)c(O)c1,"[-5, -4, -3, -2, -1, 0, 1]"
C05909,KEGG,"{u'e-': 168, u'H': 14, u'C': 15, u'O': 8}","InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1",5,"[9, 10, 11, 12, 13, 14]","[12.9, 11.25, 10.64, 9.41, 8.7]",O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1,"[-5, -4, -3, -2, -1, 0]"
C05911,KEGG,"{u'e-': 158, u'H': 12, u'C': 15, u'O': 7}","InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1",4,"[8, 9, 10, 11, 12]","[11.06, 9.58, 8.79, 7.82]",Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1,"[-4, -3, -2, -1, 0]"
C05912,KEGG,"{u'e-': 312, u'H': 36, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,28-15-/t19-,26-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.51, 5.96, 5.37, 4.46, 4.01, 3.6, 3.12]",CC=C1[C@@H](C)C(=O)NC1=Cc1c(C)c(CCC(=O)[O-])c([nH]1)C=C1N=C(C[C@H]2NC(=O)C(=C2C)C=C)C(=C1CCC(=O)[O-])C,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05913,KEGG,"{u'e-': 310, u'H': 34, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.24, 5.74, 5.26, 4.47, 4.05, 3.67, 3.21]",CC=C1[C@@H](C)C(=O)NC1=Cc1c(C)c(CCC(=O)[O-])c([nH]1)C=C1N=C(C=C2NC(=O)C(=C2C)C=C)C(=C1CCC(=O)[O-])C,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C05914,KEGG,{},,0,[0],[],,[0]
C05915,KEGG,{},,0,[0],[],,[0]
C05916,KEGG,{},,0,[0],[],,[0]
C05917,KEGG,{},,0,[0],[],,[0]
C05918,KEGG,"{u'e-': 154, u'H': 26, u'C': 20, u'O': 1}","InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",0,[26],[],CC(=CC=O)/C=C/C=C(\C)/C=C/C1=C(C)C=CCC1(C)C,[0]
C05919,KEGG,"{u'e-': 154, u'H': 26, u'C': 20, u'O': 1}","InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+",0,[26],[],CC(=CC=O)/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C,[0]
C05920,KEGG,{},,0,[0],[],,[0]
C05921,KEGG,"{u'e-': 300, u'C': 20, u'H': 27, u'O': 9, u'N': 7, u'P': 1, u'S': 1}","InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1",2,"[25, 26, 27, 28, 29]","[13.94, 12.46, 4.99, 0.83]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C05922,KEGG,"{u'e-': 278, u'C': 10, u'H': 15, u'O': 15, u'N': 5, u'P': 3}","InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1",3,"[12, 13, 14, 15, 16, 17, 18]","[9.08, 7.68, 7.08, 3.3, 2.53, 0.9]",Nc1nc(=O)c(NC=O)c(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)[nH]1,"[-6, -5, -4, -3, -2, -1, 0]"
C05923,KEGG,"{u'e-': 264, u'C': 9, u'H': 15, u'O': 14, u'N': 5, u'P': 3}","InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[10.29, 7.42, 3.37, 2.77, 2.25, 0.89]",Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1]"
C05924,KEGG,"{u'e-': 204, u'C': 10, u'H': 12, u'O': 6, u'N': 5, u'P': 1, u'S': 2}","InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1",1,"[11, 12, 13, 14, 15, 16]","[9.77, 6.65, 6.08, 5.38, 1.19]",Nc1nc(=O)c2c(N[C@@H]3O[C@H](COP(=O)([O-])[O-])C(S)C(=S)[C@@H]3N2)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C05925,KEGG,"{u'e-': 174, u'C': 9, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1",1,"[11, 12, 13, 14, 15]","[12.8, 6.61, 2.95, 1.5]",Nc1nc(=O)c2c(NCC(=N2)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]1,"[-3, -2, -1, 0, 1]"
C05926,KEGG,"{u'e-': 132, u'H': 11, u'C': 9, u'O': 4, u'N': 5}","InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1",2,"[9, 10, 11, 12]","[12.48, 7.25, 2.14]",Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO,"[-2, -1, 0, 1]"
C05927,KEGG,"{u'e-': 408, u'C': 30, u'H': 40, u'O': 16, u'N': 6, u'P': 1}","InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45]","[12.37, 4.38, 3.84, 3.23, 2.48, 1.69]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)[nH]c(N)nc2=O,"[-4, -3, -2, -1, 0, 1, 2]"
C05928,KEGG,"{u'e-': 316, u'H': 27, u'C': 25, u'O': 10, u'N': 8}","InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,27,31,32,39)",1,"[26, 27, 28, 29, 30, 31]","[7.01, 5.45, 3.97, 3.32, 2.73]",Nc1nc(=O)c2c(NCC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])N2)[nH]1,"[-4, -3, -2, -1, 0, 1]"
C05929,KEGG,"{u'e-': 384, u'H': 33, u'C': 30, u'O': 13, u'N': 9}","InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)",0,"[33, 34, 35, 36, 37, 38, 39, 40]","[5.89, 5.22, 4.01, 3.51, 3.12, 2.73, 2.22]",Nc1nc(=O)c2c(NCC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])N2)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C05931,KEGG,"{u'e-': 130, u'H': 10, u'C': 9, u'O': 7, u'N': 1}","InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1",0,"[10, 11, 12, 13, 14, 15]","[5.65, 4.39, 3.77, 3.16, 0.83]",[O-]C(=O)CC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C05932,KEGG,"{u'e-': 122, u'H': 11, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1",0,"[11, 12, 13, 14, 15]","[5.66, 4.18, 3.41, 0.94]",[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C05933,KEGG,"{u'e-': 102, u'H': 14, u'C': 6, u'O': 3, u'N': 4}","InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)",2,"[12, 13, 14, 15]","[10.48, 9.1, 2.2]",NC(NCCCC([NH3+])C(=O)[O-])N=O,"[-2, -1, 0, 1]"
C05936,KEGG,"{u'e-': 70, u'H': 11, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)",0,"[11, 12, 13]","[6.72, 4.8]",CC(=O)NCCCC=O,"[0, 1, 2]"
C05938,KEGG,"{u'e-': 78, u'H': 9, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1",2,"[7, 8, 9, 10]","[13.59, 8.74, 1.88]",[NH3+][C@@H](C[C@@H](O)C=O)C(=O)[O-],"[-2, -1, 0, 1]"
C05939,KEGG,"{u'e-': 138, u'H': 16, u'C': 10, u'O': 5, u'N': 3}","InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1",1,"[15, 16, 17, 18, 19, 20]","[9.54, 5.61, 3.98, 2.06, 1.51]",[NH3+][C@@H](CCC(=O)NN1CCC[C@@H]1C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05941,KEGG,"{u'e-': 78, u'H': 9, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1",1,"[8, 9, 10]","[9.18, 2.86]",[NH3+]C[C@H](O)CC(=O)C(=O)[O-],"[-1, 0, 1]"
C05942,KEGG,"{u'e-': 58, u'H': 4, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",0,"[4, 5]",[3.62],[O-]C(=O)c1ccc[nH]1,"[-1, 0]"
C05944,KEGG,"{u'e-': 112, u'H': 19, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",2,"[17, 18, 19]","[13.93, 12.31]",CC(C)(CO)[C@@H](O)C(=O)NCCCO,"[-2, -1, 0]"
C05945,KEGG,"{u'e-': 134, u'C': 6, u'H': 14, u'O': 5, u'N': 4, u'P': 1}","InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1",2,"[12, 13, 14, 15, 16]","[11.54, 9.22, 3.91, 2.14]",[NH3+][C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C05946,KEGG,"{u'e-': 84, u'H': 4, u'C': 5, u'O': 6}","InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1",0,"[4, 5, 6]","[3.33, 2.45]",O[C@H](CC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C05947,KEGG,"{u'e-': 86, u'H': 8, u'C': 5, u'O': 5, u'N': 1}","InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1",1,"[7, 8, 9, 10]","[9.16, 3.61, 1.68]",[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C05949,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1",0,"[29, 30]",[4.65],CCCCCCC=CC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C05950,KEGG,"{u'e-': 198, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1",0,"[28, 29, 30]","[4.93, 4.33]",O[C@@H](CCCC(=O)[O-])/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(=O)[O-],"[-2, -1, 0]"
C05951,KEGG,"{u'e-': 268, u'C': 25, u'H': 39, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1",1,"[38, 39, 40, 41, 42, 43]","[9.2, 4.59, 3.91, 3.23, 0.39]",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C05952,KEGG,"{u'e-': 238, u'C': 23, u'H': 36, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1",1,"[35, 36, 37, 38]","[9.13, 4.46, 2.39]",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0, 1]"
C05953,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1",0,"[29, 30]",[4.4],CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C05954,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1",0,"[29, 30]",[4.25],CCCCC[C@H](O)C=CC1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1,"[-1, 0]"
C05955,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1",0,"[29, 30]",[4.33],CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C05956,KEGG,"{u'e-': 200, u'H': 31, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",1,"[30, 31, 32]","[11.71, 4.36]",CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C05957,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1",0,"[29, 30]",[4.68],CCCCC[C@H](O)C=C[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O,"[-1, 0]"
C05958,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1",0,"[29, 30]",[4.66],CCCCC[C@H](O)CC=C1[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O,"[-1, 0]"
C05959,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1",0,"[33, 34]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C05960,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1",0,"[31, 32]",[4.36],CCCCCC(=O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C05961,KEGG,"{u'e-': 202, u'H': 33, u'C': 20, u'O': 6}","InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1",0,"[33, 34]",[4.14],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)[O-],"[-1, 0]"
C05962,KEGG,"{u'e-': 200, u'H': 31, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1",0,"[31, 32]",[4.1],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-],"[-1, 0]"
C05963,KEGG,"{u'e-': 202, u'H': 33, u'C': 20, u'O': 6}","InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1",1,"[32, 33, 34]","[12.37, 4.27]",CCCCC[C@H](O)/C=C/[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C05964,KEGG,"{u'e-': 200, u'H': 31, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1",0,"[31, 32]",[4.27],CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C05965,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1",1,"[30, 31, 32]","[11.71, 4.89]",CCCCC/C=C\C[C@H](OO)/C=C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C05966,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1",1,"[30, 31, 32]","[11.71, 4.82]",CCCCC[C@H](OO)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C05973,KEGG,{},,0,[0],[],,[0]
C05974,KEGG,{},,0,[0],[],,[0]
C05976,KEGG,{},,0,[0],[],,[0]
C05977,KEGG,{},,0,[0],[],,[0]
C05979,KEGG,"{u'e-': 34, u'H': 8, u'C': 3, u'O': 1}","InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",0,[8],[],CCCO,[0]
C05980,KEGG,{},,0,[0],[],,[0]
C05981,KEGG,{},,0,[0],[],,[0]
C05983,KEGG,"{u'e-': 210, u'C': 13, u'H': 17, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1",2,"[15, 16, 17, 18, 19]","[13.98, 12.46, 4.99, 0.83]",CCC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1]"
C05984,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",0,"[7, 8]",[3.99],CC[C@H](O)C(=O)[O-],"[-1, 0]"
C05985,KEGG,"{u'e-': 28, u'H': 2, u'C': 3, u'O': 1}","InChI=1S/C3H2O/c1-2-3-4/h1,3H",0,[2],[],O=CC#C,[0]
C05986,KEGG,"{u'e-': 30, u'H': 4, u'C': 3, u'O': 1}","InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",1,"[3, 4]",[13.65],OCC#C,"[-1, 0]"
C05989,KEGG,"{u'e-': 436, u'C': 24, u'H': 34, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1",1,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[9.44, 6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C05990,KEGG,"{u'e-': 242, u'H': 21, u'C': 22, u'O': 11}","InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1",4,"[17, 18, 19, 20, 21, 22]","[13.48, 12.59, 9.22, 7.74, 6.14]",COc1c(O)ccc(c1)c1cc(O)c2c(=O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1,"[-5, -4, -3, -2, -1, 0]"
C05993,KEGG,"{u'e-': 202, u'C': 12, u'H': 15, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1",2,"[13, 14, 15, 16, 17]","[13.98, 12.46, 4.99, 0.83]",CC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1]"
C05994,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m0/s1",1,"[9, 10, 11, 12]","[13.91, 5.57, 3.63]",CCC[C@](O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C05995,KEGG,"{u'e-': 172, u'H': 16, u'C': 12, u'O': 7, u'N': 4}","InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1",3,"[13, 14, 15, 16, 17]","[13.96, 12.86, 7.8, 4.25]",Cc1c(O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2nc(=O)[n-]c(=O)c2[nH+]1,"[-3, -2, -1, 0, 1]"
C05996,KEGG,{},,0,[0],[],,[0]
C05997,KEGG,"{u'e-': 448, u'C': 26, u'H': 42, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20?,24-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.61, 5.86, 5.05, 4.4, 3.67, 3.07, 1.89, 0.82]",CC(C)(O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05998,KEGG,"{u'e-': 454, u'C': 26, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.43, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C05999,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3",0,[6],[],CC(O)C=O,[0]
C06000,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19?,23+/m0/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.9, 3.79, 3.12, 1.9, 0.82]",C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06001,KEGG,"{u'e-': 56, u'H': 7, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",0,"[7, 8]",[4.37],C[C@@H](CO)C(=O)[O-],"[-1, 0]"
C06002,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1",0,"[5, 6]",[3.98],C[C@@H](C=O)C(=O)[O-],"[-1, 0]"
C06006,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1",1,"[8, 9, 10]","[12.23, 3.6]",CC[C@](O)(C(=O)C)C(=O)[O-],"[-2, -1, 0]"
C06007,KEGG,"{u'e-': 80, u'H': 11, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1",1,"[10, 11, 12]","[13.11, 3.93]",CC[C@@](C)(O)[C@@H](O)C(=O)[O-],"[-2, -1, 0]"
C06008,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1",0,"[9, 10]",[3.52],CC[C@@H](C)C(=O)C(=O)[O-],"[-1, 0]"
C06010,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1",1,"[6, 7, 8]","[12.42, 3.45]",CC(=O)[C@](C)(O)C(=O)[O-],"[-2, -1, 0]"
C06011,KEGG,"{u'e-': 90, u'C': 6, u'H': 6, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1",0,[6],[],[O-]S(=O)(=O)Nc1ccccc1,[-1]
C06016,KEGG,{},,0,[0],[],,[0]
C06017,KEGG,"{u'e-': 300, u'C': 16, u'H': 21, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10-,11+,12-,15+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.28, 12.23, 7.62, 3.56, 2.91, 1.72]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C06018,KEGG,"{u'e-': 308, u'C': 18, u'H': 27, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1",3,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.81, 12.37, 7.63, 5.91, 3.23, 2.31, 1.55]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)C,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C06019,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.1, 10.43, 6.5, 1.48]",OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C06020,KEGG,{},,0,[0],[],,[0]
C06021,KEGG,{},,0,[0],[],,[0]
C06022,KEGG,"{u'e-': 420, u'C': 29, u'H': 50, u'O': 18, u'N': 3, u'P': 2}","InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1",5,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.99, 13.12, 12.43, 8.42, 7.52, 3.17, 1.72]",CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06023,KEGG,"{u'e-': 268, u'H': 38, u'C': 18, u'O': 13, u'N': 3}","InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14?,15?,16-,17?,18?/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.72, 13.25, 12.73, 11.71, 8.87, 8.36, 7.85]",[NH3+][C@H]1[C@H](O)O[C@H](CO)C(OC2O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06024,KEGG,"{u'e-': 882, u'C': 76, u'H': 137, u'O': 30, u'N': 2, u'P': 2}","InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53?,54?,55?,56?,57-,58-,59-,60-,65-,66-,67?,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1",1,"[136, 137, 138, 139, 140, 141, 142, 143, 144]","[13.08, 6.35, 5.78, 5.21, 4.68, 2.8, 1.2, 0.55]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)C(O)[C@H](O2)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06025,KEGG,"{u'e-': 998, u'C': 84, u'H': 148, u'O': 37, u'N': 2, u'P': 2}","InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55?,56?,57?,58?,59-,60-,61-,62?,63-,64-,69-,70-,71?,72?,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1",0,"[148, 149, 150, 151, 152, 153, 154, 155, 156]","[6.35, 5.78, 5.21, 4.69, 3.09, 2.46, 1.19, 0.55]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(CC(O[C@@]4(C[C@@H](O)C(O)[C@H](O4)[C@H](O)CO)C(=O)[O-])C(O)[C@H](O3)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(O)CCCCCCCCCCC)[C@H]2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06026,KEGG,"{u'e-': 1218, u'C': 110, u'H': 196, u'O': 39, u'N': 2, u'P': 2}","InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79?,80?,81?,82?,83-,84-,85-,86?,87-,88-,95-,96-,97?,98?,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1",0,"[196, 197, 198, 199, 200, 201, 202, 203, 204]","[6.35, 5.78, 5.21, 4.69, 3.09, 2.46, 1.19, 0.55]",CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(CC(O[C@@]3(C[C@@H](O)C(O)[C@H](O3)[C@H](O)CO)C(=O)[O-])C(O)[C@H](O2)[C@H](O)CO)C(=O)[O-])[C@H]1OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06027,KEGG,"{u'e-': 468, u'C': 26, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13-,16+,17-,18-,19?,23-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.12, 5.55, 4.9, 3.91, 3.4, 2.92, 1.88, 0.82]",C[C@H]([C@H](O)C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06028,KEGG,"{u'e-': 458, u'C': 26, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20?,24-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.9, 3.88, 3.35, 2.86, 1.87, 0.82]",CC(=CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06029,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1",0,"[6, 7, 8]","[5.26, 3.39]",C[C@@H]([C@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C06030,KEGG,"{u'e-': 76, u'H': 4, u'C': 5, u'O': 5}","InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1",0,"[4, 5, 6]","[3.74, 2.61]",C[C@H](C(=O)[O-])C(=O)C(=O)[O-],"[-2, -1, 0]"
C06031,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1",0,"[6, 7, 8]","[5.26, 3.39]",C[C@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C06032,KEGG,"{u'e-': 78, u'H': 6, u'C': 5, u'O': 5}","InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1",0,"[6, 7, 8]","[5.26, 3.39]",C[C@@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C06033,KEGG,"{u'e-': 92, u'H': 6, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)",1,"[5, 6, 7, 8]","[13.95, 3.46, 2.61]",CC(O)(CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C06034,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1",1,"[9, 10, 11, 12]","[9.15, 3.69, 1.82]",C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C06035,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 5}","InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)",0,"[4, 5, 6]","[4.01, 2.76]",CC(=CC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C06036,KEGG,{},,0,[0],[],,[0]
C06037,KEGG,{},,0,[0],[],,[0]
C06038,KEGG,{},,0,[0],[],,[0]
C06040,KEGG,{},,0,[0],[],,[0]
C06041,KEGG,{},,0,[0],[],,[0]
C06042,KEGG,{},,0,[0],[],,[0]
C06044,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",1,"[9, 10]",[10.2],OCCc1ccc(O)cc1,"[-1, 0]"
C06046,KEGG,"{u'e-': 160, u'H': 20, u'C': 14, u'O': 7}","InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",3,"[17, 18, 19, 20]","[13.2, 12.21, 10.2]",OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06047,KEGG,"{u'e-': 118, u'H': 8, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/t5-/m0/s1",1,"[7, 8, 9, 10]","[9.46, 3.4, 1.6]",[NH3+][C@@H](Cc1cc(=O)oc(c1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C06048,KEGG,"{u'e-': 118, u'H': 8, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/t5-/m0/s1",1,"[7, 8, 9, 10]","[9.46, 3.41, 1.6]",[NH3+][C@@H](Cc1ccc(oc1=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C06049,KEGG,{},,0,[0],[],,[0]
C06050,KEGG,"{u'e-': 94, u'H': 6, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)",1,"[5, 6, 7, 8]","[11.59, 4.29, 2.65]",Cc1ncc(C=O)c(C(=O)[O-])c1O,"[-2, -1, 0, 1]"
C06051,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3",1,"[8, 9, 10]","[9.02, 4.78]",Cc1ncc(C=O)c(CO)c1O,"[-1, 0, 1]"
C06052,KEGG,"{u'e-': 86, u'H': 7, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3",1,"[6, 7, 8]","[7.92, 4.16]",Cc1ncc2C(=O)OCc2c1O,"[-1, 0, 1]"
C06054,KEGG,"{u'e-': 110, u'H': 4, u'C': 4, u'O': 8, u'P': 1}","InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1",1,"[3, 4, 5, 6, 7]","[12.77, 6.5, 2.78, 1.34]",O[C@H](COP(=O)([O-])[O-])C(=O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C06055,KEGG,"{u'e-': 112, u'C': 4, u'H': 8, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1",2,"[6, 7, 8, 9, 10, 11]","[13.87, 8.93, 6.65, 2.07, 1.31]",[NH3+][C@@H]([C@H](O)COP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C06056,KEGG,"{u'e-': 72, u'H': 9, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1",2,"[7, 8, 9, 10]","[13.8, 8.62, 1.92]",[NH3+][C@@H]([C@H](O)CO)C(=O)[O-],"[-2, -1, 0, 1]"
C06057,KEGG,"{u'e-': 50, u'H': 10, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1",1,"[9, 10]",[9.22],[NH3+]C[C@H](O)CO,"[0, 1]"
C06058,KEGG,{},,0,[0],[],,[0]
C06059,KEGG,{},,0,[0],[],,[0]
C06060,KEGG,{},,0,[0],[],,[0]
C06062,KEGG,{},,0,[0],[],,[0]
C06066,KEGG,"{u'e-': 100, u'H': 16, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3",0,[16],[],CC(=O)CCC1CC(=O)OC1(C)C,[0]
C06067,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)",1,"[19, 20, 21]","[9.39, 2.33]",CC(=CCc1c2c(CC([NH3+])C(=O)[O-])c[nH]c2ccc1)C,"[-1, 0, 1]"
C06068,KEGG,"{u'e-': 136, u'H': 19, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1",1,"[18, 19]",[7.97],C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)CO,"[0, 1]"
C06069,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8+,9+,10-/m0/s1",0,[16],[],C[C@H](C=O)[C@H]1CC[C@H](C)[C@@H]1C=O,[0]
C06070,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1",1,"[13, 14]",[8.85],C[C@H]1CC[C@@H]([C@@H]1C=O)C(=CO)C=O,"[-1, 0]"
C06071,KEGG,"{u'e-': 200, u'H': 26, u'C': 17, u'O': 9}","InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1",2,"[24, 25, 26]","[13.2, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12,"[-2, -1, 0]"
C06074,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3",0,[16],[],CC(=CCCC(=C)C=C)C,[0]
C06075,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",0,[16],[],CC(=C1CCC(=CC1)C)C,[0]
C06076,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3",0,[16],[],CC1(C)C2CCC(C2)C1=C,[0]
C06077,KEGG,{},,0,[0],[],,[0]
C06078,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",0,[16],[],CC(=C)C1CCC(=CC1)C,[0]
C06079,KEGG,"{u'e-': 170, u'H': 20, u'C': 17, u'O': 6}","InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1",0,[20],[],C[C@H]1[C@@H](OC(=O)C)[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]12C)O[C@]3(C)C=O,[0]
C06080,KEGG,"{u'e-': 166, u'H': 20, u'C': 15, u'O': 7}","InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1",2,"[18, 19, 20]","[13.12, 12.23]",CC1C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]43CO4)[C@@]2(CO)C(=O)C1=O,"[-2, -1, 0]"
C06081,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+",0,[26],[],CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C,[0]
C06082,KEGG,"{u'e-': 142, u'H': 19, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",1,"[18, 19, 20]","[13.4, 4.74]",CC(=CC(=O)[O-])C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-2, -1, 0]"
C06083,KEGG,"{u'e-': 240, u'H': 52, u'C': 30, u'O': 1}","InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1",0,[52],[],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C,[0]
C06084,KEGG,{},,0,[0],[],,[0]
C06085,KEGG,{},,0,[0],[],,[0]
C06086,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1",0,[32],[],CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C=C)C=C3CC[C@@H]12,[0]
C06087,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",0,"[29, 30]",[4.59],CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1,"[-1, 0]"
C06088,KEGG,"{u'e-': 186, u'H': 34, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14?,15-,16+,17-,18-,19-,20-/m0/s1",1,"[33, 34]",[13.63],C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1CC3C[C@]21CC[C@]3(O)CO,"[-1, 0]"
C06089,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",C/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C,"[-3, -2, -1, 0]"
C06090,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20?/m1/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4CC3(CC4=C)CC[C@H]12,[0]
C06091,KEGG,"{u'e-': 346, u'H': 48, u'C': 34, u'O': 11, u'N': 1}","InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21?,22-,23?,24?,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1",3,"[45, 46, 47, 48]","[13.23, 12.53, 9.74]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]3OC)C(C[C@H]2O)OC,"[-2, -1, 0, 1]"
C06092,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15?,16-,17-,18-,19-,20-,21?,22-/m0/s1",1,"[33, 34]",[7.73],C[C@]12CCC[C@@]3([C@@H]4OCC[NH+]4C1)[C@H]1CCC4CC1(CC[C@@H]23)[C@@H](O)C4=C,"[0, 1]"
C06093,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16?,18+,19-,20-/m1/s1",0,"[27, 28]",[4.62],C[C@@]12CCC[C@](C)(C1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-1, 0]"
C06094,KEGG,"{u'e-': 188, u'H': 26, u'C': 20, u'O': 5}","InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1",0,"[26, 27, 28]","[4.78, 4.11]",C[C@@]12CCC[C@](C)([C@H]1[C@H](C(=O)[O-])[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)[O-],"[-2, -1, 0]"
C06095,KEGG,"{u'e-': 196, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",0,"[26, 27, 28]","[4.68, 4.02]",C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C06096,KEGG,"{u'e-': 186, u'H': 23, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1",0,"[23, 24]",[4.2],C[C@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C06098,KEGG,"{u'e-': 312, u'H': 56, u'C': 40, u'O': 2}","InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,[0]
C06099,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1",0,[16],[],CC(=C)[C@@H]1CCC(=CC1)C,[0]
C06102,KEGG,"{u'e-': 70, u'H': 9, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)",0,"[9, 10]",[4.48],[O-]C(=O)CCCCC=O,"[-1, 0]"
C06103,KEGG,"{u'e-': 72, u'H': 11, u'C': 6, u'O': 3}","InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)",0,"[11, 12]",[4.71],OCCCCCC(=O)[O-],"[-1, 0]"
C06104,KEGG,"{u'e-': 78, u'H': 8, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",0,"[8, 9, 10]","[4.7, 3.92]",[O-]C(=O)CCCCC(=O)[O-],"[-2, -1, 0]"
C06105,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}",InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2,0,[8],[],O=C1CCCCC1=O,[0]
C06108,KEGG,"{u'e-': 40, u'H': 2, u'C': 2, u'O': 2, u'F': 1}","InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",0,"[2, 3]",[3.13],[O-]C(=O)CF,"[-1, 0]"
C06109,KEGG,{},,0,[0],[],,[0]
C06110,KEGG,{},,0,[0],[],,[0]
C06111,KEGG,"{u'e-': 204, u'H': 26, u'C': 15, u'O': 7, u'P': 2}","InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+",1,"[25, 26, 27, 28]","[7.42, 3.18, 1.75]",CC(=CCC/C(=C/CCC(C)(OP(=O)([O-])OP(=O)(O)[O-])C=C)/C)C,"[-3, -2, -1, 0]"
C06112,KEGG,{},,0,[0],[],,[0]
C06113,KEGG,{},,0,[0],[],,[0]
C06114,KEGG,"{u'e-': 106, u'H': 13, u'C': 8, u'O': 3, u'N': 3}","InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1",1,"[12, 13, 14, 15, 16]","[9.54, 5.8, 3.82, 1.5]",[NH3+][C@@H](CCC(=O)NCCC#N)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C06115,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1",2,"[8, 9, 10]","[12.9, 11.31]",OC[C@@H]1OC(O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C06118,KEGG,"{u'e-': 184, u'H': 14, u'C': 12, u'O': 12}","InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7?,8-,11+,12?/m0/s1",3,"[11, 12, 13, 14, 15, 16]","[13.0, 12.28, 11.28, 3.47, 2.8]",O[C@@H]1O[C@@H](C(OC2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C06121,KEGG,"{u'e-': 166, u'H': 35, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1",1,"[34, 35]",[7.47],CCCCCCCCCCCCCCCC(=O)C(=N)CO,"[-1, 0]"
C06123,KEGG,"{u'e-': 134, u'H': 30, u'C': 16, u'O': 1}","InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+",0,[30],[],CCCCCCCCCCCCC/C=C/C=O,[0]
C06124,KEGG,"{u'e-': 208, u'C': 18, u'H': 37, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1",1,"[36, 37, 38, 39]","[9.7, 6.54, 1.51]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C06125,KEGG,{},,0,[0],[],,[0]
C06126,KEGG,{},,0,[0],[],,[0]
C06127,KEGG,{},,0,[0],[],,[0]
C06128,KEGG,{},,0,[0],[],,[0]
C06129,KEGG,{},,0,[0],[],,[0]
C06130,KEGG,{},,0,[0],[],,[0]
C06131,KEGG,{},,0,[0],[],,[0]
C06132,KEGG,{},,0,[0],[],,[0]
C06133,KEGG,{},,0,[0],[],,[0]
C06134,KEGG,{},,0,[0],[],,[0]
C06135,KEGG,{},,0,[0],[],,[0]
C06136,KEGG,{},,0,[0],[],,[0]
C06138,KEGG,{},,0,[0],[],,[0]
C06139,KEGG,{},,0,[0],[],,[0]
C06140,KEGG,{},,0,[0],[],,[0]
C06141,KEGG,{},,0,[0],[],,[0]
C06142,KEGG,"{u'e-': 42, u'H': 10, u'C': 4, u'O': 1}","InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",0,[10],[],CCCCO,[0]
C06143,KEGG,{},,0,[0],[],,[0]
C06144,KEGG,"{u'e-': 44, u'H': 3, u'C': 4, u'O': 2}","InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)",0,"[3, 4]",[3.91],[O-]C(=O)CC#C,"[-1, 0]"
C06145,KEGG,"{u'e-': 36, u'H': 4, u'C': 4, u'O': 1}","InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2",0,[4],[],O=CCC#C,[0]
C06146,KEGG,"{u'e-': 38, u'H': 6, u'C': 4, u'O': 1}","InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2",0,[6],[],OCCC#C,[0]
C06148,KEGG,"{u'e-': 264, u'C': 9, u'H': 15, u'O': 14, u'N': 5, u'P': 3}","InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)",2,"[13, 14, 15, 16, 17, 18, 19]","[10.48, 7.42, 3.38, 2.79, 2.27, 0.89]",Nc1nc(=O)c(N)c(NCC(=O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[nH]1,"[-5, -4, -3, -2, -1, 0, 1]"
C06149,KEGG,"{u'e-': 270, u'C': 11, u'H': 17, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C11H20N5O13P3/c1-4-7(14-6-8(13-4)15-10(12)16-9(6)18)11(2,19)5(17)3-27-31(23,24)29-32(25,26)28-30(20,21)22/h4-5,17,19H,3H2,1-2H3,(H,23,24)(H,25,26)(H2,20,21,22)(H4,12,13,15,16,18)",2,"[15, 16, 17, 18, 19, 20]","[12.65, 7.42, 3.35, 2.57, 0.9]",CC1Nc2c(N=C1C(C)(O)C(O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])c(=O)nc(N)[nH]2,"[-5, -4, -3, -2, -1, 0]"
C06150,KEGG,{},,0,[0],[],,[0]
C06151,KEGG,{},,0,[0],[],,[0]
C06152,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+",3,"[9, 10, 11, 12]","[13.6, 12.91, 12.29]",O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06153,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-",3,"[9, 10, 11, 12]","[13.6, 12.91, 12.29]",O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06155,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+",3,"[8, 9, 10, 11, 12, 13]","[13.73, 13.01, 12.37, 6.19, 1.16]",O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C06156,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1",2,"[11, 12, 13, 14, 15]","[12.9, 8.69, 6.24, 1.18]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C06157,KEGG,{},,0,[0],[],,[0]
C06158,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4-,5+/m1/s1",2,"[8, 9, 10]","[13.63, 11.63]",C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C06159,KEGG,"{u'e-': 86, u'H': 9, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1",1,"[8, 9, 10]","[13.89, 3.06]",C[C@@H](O)[C@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C06160,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1",4,"[14, 15, 16, 17, 18]","[12.83, 10.34, 9.55, 8.75]",Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-3, -2, -1, 0, 1]"
C06161,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",3,"[17, 18, 19, 20]","[10.51, 9.92, 8.91]",COc1c(O)cc2[C@H](Cc3ccc(O)cc3)[NH2+]CCc2c1,"[-2, -1, 0, 1]"
C06162,KEGG,"{u'e-': 172, u'H': 14, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1",0,[14],[],C[n+]1cc2c3OCOc3ccc2c2c1c1cc3c(OCO3)cc1cc2,[1]
C06163,KEGG,"{u'e-': 178, u'H': 20, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21?/m0/s1",0,[20],[],C[N+]12CCc3cc4c(OCO4)cc3[C@@H]1Cc1c(C2)c2c(OCO2)cc1,[1]
C06165,KEGG,"{u'e-': 204, u'H': 18, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1",0,[18],[],COc1cc2c(c3cc4c(OCO4)cc13)[n+](C)cc1c3OCOc3cc(OC)c21,[1]
C06167,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1",2,"[20, 21, 22]","[10.08, 9.46]",COc1c(O)cc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1,"[-1, 0, 1]"
C06171,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",1,"[19, 20]",[8.47],COc1c2O[C@H]3C(=O)C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[0, 1]"
C06172,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17?,18+/m1/s1",2,"[18, 19, 20]","[13.73, 7.66]",COc1c2OC3C(=O)CC=C4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-1, 0, 1]"
C06173,KEGG,"{u'e-': 166, u'H': 22, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1",1,"[21, 22]",[8.38],COC1=CC=C2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3C)c(OC)cc4,"[0, 1]"
C06174,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",2,"[20, 21, 22]","[13.78, 9.19]",COc1c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-1, 0, 1]"
C06175,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1",2,"[18, 19, 20]","[10.07, 8.38]",COC1=CC=C2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3C)c(O)cc4,"[-1, 0, 1]"
C06176,KEGG,"{u'e-': 180, u'H': 26, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1",2,"[24, 25, 26]","[12.37, 7.14]",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C06177,KEGG,"{u'e-': 84, u'H': 14, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1",1,"[13, 14]",[8.05],OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12,"[0, 1]"
C06178,KEGG,"{u'e-': 46, u'H': 10, u'C': 5, u'N': 1}","InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1",0,[10],[],C[N+]1=CCCC1,[1]
C06179,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1",1,"[15, 16]",[9.27],C[NH+]1CCC[C@@H]1CC(=O)C,"[0, 1]"
C06180,KEGG,"{u'e-': 88, u'H': 15, u'C': 10, u'N': 2}","InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2",1,"[14, 15, 16]","[9.29, 3.13]",C1CCC([NH2+]C1)c1cnccc1,"[0, 1, 2]"
C06181,KEGG,"{u'e-': 46, u'H': 10, u'C': 5, u'N': 1}","InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2",1,"[9, 10]",[10.21],C1CC[NH+]=CC1,"[0, 1]"
C06182,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3",1,"[15, 16]",[9.86],CC(=O)CC1CCCC[NH2+]1,"[0, 1]"
C06183,KEGG,"{u'e-': 124, u'H': 26, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m0/s1",2,"[24, 25, 26]","[10.16, 9.56]",O=C(C[C@@H]1CCCC[NH2+]1)C[C@@H]1CCCC[NH2+]1,"[0, 1, 2]"
C06184,KEGG,"{u'e-': 86, u'H': 18, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3",1,"[17, 18]",[9.11],C[NH+]1CCCCC1CC(=O)C,"[0, 1]"
C06185,KEGG,"{u'e-': 108, u'H': 20, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1",2,"[18, 19, 20]","[9.82, 7.14]",CC(=O)O[C@H]1CC[NH+]2C[C@@H]([NH3+])CCC12,"[0, 1, 2]"
C06186,KEGG,"{u'e-': 144, u'H': 16, u'C': 12, u'O': 7}","InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",3,"[13, 14, 15, 16]","[13.2, 12.2, 9.82]",OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06187,KEGG,"{u'e-': 184, u'H': 15, u'C': 12, u'O': 10, u'P': 1}","InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1",3,"[12, 13, 14, 15, 16, 17]","[13.21, 12.2, 9.82, 6.25, 1.22]",O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H](Oc2ccc(O)cc2)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C06188,KEGG,"{u'e-': 192, u'H': 17, u'C': 13, u'O': 10, u'P': 1}","InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1",2,"[15, 16, 17, 18, 19]","[13.2, 12.2, 6.25, 1.22]",OCc1ccccc1O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C06189,KEGG,"{u'e-': 126, u'H': 3, u'C': 3, u'O': 9, u'P': 2}","InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)",0,"[3, 4, 5, 6]","[3.72, 3.01, 1.79]",[O-]C(=O)C1COP(=O)([O-])OP(=O)([O-])O1,"[-3, -2, -1, 0]"
C06192,KEGG,"{u'e-': 306, u'C': 16, u'H': 23, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26]","[13.93, 12.75, 12.11, 4.99, 3.17, 1.73]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C06193,KEGG,"{u'e-': 188, u'C': 10, u'H': 12, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",1,"[11, 12, 13, 14, 15, 16, 17]","[12.61, 6.37, 5.72, 4.88, 0.95, 0.11]",Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1,"[-3, -2, -1, 0, 1, 2, 3]"
C06194,KEGG,"{u'e-': 178, u'C': 10, u'H': 11, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",0,"[11, 12, 13, 14, 15]","[6.07, 4.93, 1.77, 0.18]",Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3OP(=O)([O-])O[C@@H]23)c(=O)[nH]1,"[-1, 0, 1, 2, 3]"
C06195,KEGG,"{u'e-': 44, u'H': 4, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)",0,[4],[],O=C1CN=CN1,[0]
C06196,KEGG,"{u'e-': 172, u'C': 10, u'H': 11, u'O': 7, u'N': 4, u'P': 1}","InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.99, 11.68, 6.26, 1.25]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O,"[-4, -3, -2, -1, 0]"
C06197,KEGG,"{u'e-': 390, u'C': 20, u'H': 24, u'O': 16, u'N': 10, u'P': 3}","InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",0,"[24, 25, 26, 27, 28, 29]","[5.29, 4.7, 3.34, 2.62, 0.9]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2]"
C06198,KEGG,"{u'e-': 406, u'C': 18, u'H': 22, u'O': 23, u'N': 4, u'P': 4}","InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.04, 12.44, 7.89, 7.29, 3.39, 2.79, 1.73, 0.59]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06199,KEGG,"{u'e-': 90, u'H': 16, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",2,"[14, 15, 16]","[10.31, 9.19]",C[NH+](C)CCc1ccc(O)cc1,"[-1, 0, 1]"
C06201,KEGG,"{u'e-': 100, u'H': 8, u'C': 7, u'O': 6}","InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/b5-3-",1,"[7, 8, 9, 10]","[11.41, 4.17, 3.3]",OC(CCC(=O)[O-])CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C06202,KEGG,"{u'e-': 64, u'H': 6, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",1,"[5, 6]",[8.4],Oc1ccccc1C=O,"[-1, 0]"
C06203,KEGG,"{u'e-': 100, u'H': 7, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+",1,"[6, 7, 8]","[8.87, 2.93]",Oc1ccccc1C=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C06204,KEGG,"{u'e-': 100, u'H': 7, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)",1,"[6, 7, 8]","[10.65, 2.85]",OC1(Oc2ccccc2C=C1)C(=O)[O-],"[-2, -1, 0]"
C06205,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H",1,"[9, 10]",[13.2],OC1C=Cc2ccccc2C1O,"[-1, 0]"
C06206,KEGG,"{u'e-': 104, u'H': 5, u'C': 7, u'O': 5, u'P': 1}","InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",0,"[5, 6, 7]","[6.23, 1.19]",[O-]P(=O)([O-])OC(=O)c1ccccc1,"[-2, -1, 0]"
C06207,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",2,"[5, 6, 7, 8]","[10.58, 9.11, 3.59]",Oc1cccc(O)c1CC(=O)[O-],"[-3, -2, -1, 0]"
C06210,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2-,6-4+",1,"[6, 7, 8]","[11.8, 3.68]",CC(=O)C=CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C06212,KEGG,"{u'e-': 102, u'H': 15, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3",2,"[13, 14, 15]","[10.44, 9.45]",C[NH2+]CCc1c[nH]c2ccc(O)cc12,"[-1, 0, 1]"
C06213,KEGG,"{u'e-': 94, u'H': 15, u'C': 11, u'N': 2}","InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3",1,"[14, 15]",[10.31],C[NH2+]CCc1c[nH]c2ccccc12,"[0, 1]"
C06215,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.72, 13.33, 12.79, 12.27, 11.76, 10.27]",OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C06216,KEGG,"{u'e-': 612, u'H': 72, u'C': 42, u'O': 36}","InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30?,31?,32?,33?,34?,35?,36-,37?,38?,39?,40?,41?,42?/m1/s1",8,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[13.52, 13.03, 12.73, 12.48, 12.25, 12.0, 11.68, 11.13]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)C(OC4[C@H](O)[C@@H](O)C(OC5[C@H](O)[C@@H](O)C(OC6[C@H](O)[C@@H](O)C(OC7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06217,KEGG,"{u'e-': 526, u'H': 62, u'C': 36, u'O': 31}","InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?/m1/s1",7,"[55, 56, 57, 58, 59, 60, 61, 62]","[13.39, 12.93, 12.61, 12.34, 12.07, 11.73, 11.15]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)C(OC4[C@H](O)[C@@H](O)C(OC5[C@H](O)[C@@H](O)C(OC6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06218,KEGG,"{u'e-': 440, u'H': 52, u'C': 30, u'O': 26}","InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23?,24?,25?,26-,27?,28?,29?,30?/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.75, 13.27, 12.81, 12.47, 12.16, 11.79, 11.17]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)C(OC4[C@H](O)[C@@H](O)C(OC5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06219,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16-,17?,18?/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.83, 13.3, 12.86, 12.41, 11.96, 11.22]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)C(OC3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C06222,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[13.83, 12.98, 12.1, 6.21, 1.18]",OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C06224,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2",2,"[6, 7, 8]","[12.72, 9.3]",Oc1c(O)cc(C=C)cc1,"[-2, -1, 0]"
C06227,KEGG,{},,0,[0],[],,[0]
C06228,KEGG,"{u'e-': 366, u'H': 45, u'C': 27, u'O': 12, u'N': 9}","InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1",2,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[8.71, 8.11, 5.08, 4.55, 4.16, 3.81, 3.44, 2.98]",CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)CNC(=O)CNC(=O)CNC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C06229,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-6",1,"[4, 5, 6, 7, 8]","[13.92, 5.39, 4.67, 3.05]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C06230,KEGG,"{u'e-': 348, u'H': 27, u'C': 30, u'O': 15, u'N': 3}","InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1",6,"[21, 22, 23, 24, 25, 26, 27, 28, 29]","[13.15, 12.55, 10.09, 9.59, 9.1, 7.48, 6.94, 6.39]",Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2c(O)c(O)ccc2)NC(=O)c2c(O)c(O)ccc2)c1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06231,KEGG,"{u'e-': 76, u'H': 10, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",1,"[9, 10, 11]","[10.52, 2.87]",CC1=[NH+][C@@H](CCN1)C(=O)[O-],"[-1, 0, 1]"
C06232,KEGG,{},,0,[0],[],,[0]
C06234,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1",1,"[9, 10, 11, 12]","[9.53, 4.35, 2.01]",CC(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C06238,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m0/s1",2,"[7, 8, 9, 10, 11]","[13.41, 12.26, 6.22, 1.16]",O[C@H]1COC(OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C06239,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1",2,"[7, 8, 9, 10, 11]","[13.41, 12.26, 6.22, 1.16]",O[C@H]1CO[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C06240,KEGG,"{u'e-': 322, u'C': 17, u'H': 22, u'O': 18, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.33, 12.61, 7.59, 5.59, 3.6, 2.94, 1.72]",CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06241,KEGG,"{u'e-': 204, u'C': 11, u'H': 17, u'O': 12, u'N': 1, u'P': 1}","InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6?,7+,8-,9+,11?/m0/s1",2,"[15, 16, 17, 18, 19, 20, 21, 22]","[12.94, 11.12, 6.75, 5.6, 3.02, 2.19, 1.34]",CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@@H](O)C(O)COP(=O)([O-])[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C06244,KEGG,"{u'e-': 32, u'H': 5, u'C': 2, u'O': 1, u'N': 1}","InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",0,"[5, 6]",[0.14],CC(=O)N,"[0, 1]"
C06246,KEGG,{},,0,[0],[],,[0]
C06247,KEGG,{},,0,[0],[],,[0]
C06248,KEGG,"{u'e-': 152, u'H': 10, u'C': 5, u'O': 10, u'P': 2}","InChI=1S/C5H12O10P2/c6-2-4-3(7)1-5(13-4)14-17(11,12)15-16(8,9)10/h3-7H,1-2H2,(H,11,12)(H2,8,9,10)/t3-,4+,5?/m0/s1",2,"[8, 9, 10, 11, 12]","[13.87, 7.42, 3.1, 1.68]",OC[C@H]1OC(C[C@@H]1O)OP(=O)([O-])OP(=O)(O)[O-],"[-4, -3, -2, -1, 0]"
C06249,KEGG,{},,0,[0],[],,[0]
C06250,KEGG,{},,0,[0],[],,[0]
C06251,KEGG,"{u'e-': 1100, u'C': 96, u'H': 170, u'O': 38, u'N': 2, u'P': 2}","InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66?,67?,68?,69?,70-,71-,72-,73?,74-,75-,81-,82-,83?,84?,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1",0,"[170, 171, 172, 173, 174, 175, 176, 177, 178]","[6.35, 5.78, 5.22, 4.69, 3.09, 2.46, 1.19, 0.55]",CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(CC(O[C@@]4(C[C@@H](O)C(O)[C@H](O4)[C@H](O)CO)C(=O)[O-])C(O)[C@H](O3)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(O)CCCCCCCCCCC)[C@H]2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06254,KEGG,{},,0,[0],[],,[0]
C06255,KEGG,"{u'e-': 62, u'H': 7, u'C': 5, u'O': 3}","InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)",0,"[7, 8]",[3.38],CCCC(=O)C(=O)[O-],"[-1, 0]"
C06257,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1",1,"[9, 10]",[12.25],CC(=O)[C@@H](O)[C@H](O)CO,"[-1, 0]"
C06258,KEGG,{},,0,[0],[],,[0]
C06259,KEGG,{},,0,[0],[],,[0]
C06260,KEGG,{},,0,[0],[],,[0]
C06262,KEGG,{},,0,[0],[],,[0]
C06263,KEGG,{},,0,[0],[],,[0]
C06264,KEGG,{},,0,[0],[],,[0]
C06265,KEGG,{},,0,[0],[],,[0]
C06266,KEGG,{},,0,[0],[],,[0]
C06267,KEGG,{},,0,[0],[],,[0]
C06268,KEGG,"{u'e-': 24, u'Cr': 1}",InChI=1S/Cr,0,[0],[],[Cr],[0]
C06269,KEGG,"{u'e-': 36, u'H': 3, u'As': 1}",InChI=1S/AsH3/h1H3,0,[3],[],[AsH3],[0]
C06272,KEGG,{},,0,[0],[],,[0]
C06273,KEGG,{},,0,[0],[],,[0]
C06297,KEGG,{},,0,[0],[],,[0]
C06299,KEGG,{},,0,[0],[],,[0]
C06300,KEGG,{},,0,[0],[],,[0]
C06302,KEGG,{},,0,[0],[],,[0]
C06304,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1",0,[16],[],CC1(C)[C@@H]2CC[C@@H](C2)C1=C,[0]
C06305,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1",0,[16],[],CC1(C)[C@H]2CC[C@H](C2)C1=C,[0]
C06306,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1",0,[16],[],CC1=CC[C@@H]2C[C@H]1C2(C)C,[0]
C06307,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1",0,[16],[],CC1(C)[C@@H]2C[C@H]1C(=C)CC2,[0]
C06308,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1",0,[16],[],CC1=CC[C@H]2C[C@@H]1C2(C)C,[0]
C06309,KEGG,"{u'e-': 240, u'H': 52, u'C': 30, u'O': 1}","InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21?,22-,23+,24+,27-,28-,29+,30+/m0/s1",0,[52],[],CC(C)(O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,[0]
C06310,KEGG,"{u'e-': 230, u'H': 50, u'C': 30}","InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1",0,[50],[],CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,[0]
C06311,KEGG,"{u'e-': 138, u'H': 13, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1",2,"[11, 12, 13, 14, 15]","[13.4, 12.59, 6.52, 1.49]",OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C06312,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1",3,"[8, 9, 10, 11, 12, 13]","[13.99, 12.73, 10.28, 6.25, 1.22]",OCC1(O)O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C06313,KEGG,"{u'e-': 124, u'H': 11, u'C': 9, u'O': 3, u'N': 5}","InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)",2,"[9, 10, 11, 12]","[12.65, 7.3, 2.14]",CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1,"[-2, -1, 0, 1]"
C06314,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1",1,"[30, 31, 32]","[13.66, 4.48]",CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0]"
C06315,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1",1,"[30, 31, 32]","[13.66, 4.65]",CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0]"
C06316,KEGG,"{u'e-': 76, u'H': 5, u'C': 5, u'O': 5}","InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1",1,"[4, 5, 6]","[11.22, 4.43]",OC[C@H]1OC(=O)C(=C1[O-])O,"[-2, -1, 0]"
C06317,KEGG,"{u'e-': 82, u'H': 10, u'C': 8, u'O': 3}","InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",1,"[9, 10]",[9.92],COc1c(O)ccc(CO)c1,"[-1, 0]"
C06318,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1",1,"[5, 6, 7, 8]","[12.49, 4.02, 3.11]",O[C@H]1C=C(C=C[C@]1(O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C06319,KEGG,"{u'e-': 476, u'H': 48, u'C': 44, u'O': 16, u'N': 4}","InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,25+,39?,40-,41+,42+,43+,44+/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[5.13, 4.77, 4.51, 4.3, 4.1, 3.88, 3.63, 3.26]",C[C@@]1(CCC(=O)[O-])[C@@H](CC(=O)[O-])C2N=C1CC1=N[C@@](C)(CC3=NC(=CC4=N[C@]2(C)[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])C3CCC(=O)[O-])C(=C1CCC(=O)[O-])CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06320,KEGG,"{u'e-': 474, u'H': 46, u'C': 44, u'O': 16, u'N': 4}","InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[5.12, 4.75, 4.49, 4.28, 4.08, 3.86, 3.61, 3.24]",C[C@]1(CC(=O)[O-])C(CCC(=O)[O-])C2=NC1=CC1=N[C@@](C)(C3=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N3)CC3=N[C@@](C)(C2)C(=C3CCC(=O)[O-])CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06321,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1",1,"[6, 7, 8]","[12.5, 3.55]",O[C@H]1C=CC=C[C@]1(O)C(=O)[O-],"[-2, -1, 0]"
C06322,KEGG,"{u'e-': 456, u'C': 28, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.44, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06323,KEGG,"{u'e-': 68, u'H': 7, u'C': 9, u'N': 1}",InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,0,"[7, 8]",[5.26],c1ccc2cnccc2c1,"[0, 1]"
C06324,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",1,"[6, 7, 8]","[11.86, 2.89]",O=c1[nH]ccc2ccccc12,"[-1, 0, 1]"
C06325,KEGG,"{u'e-': 90, u'H': 6, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",0,"[6, 7, 8]","[4.89, 1.07]",[O-]C(=O)c1nc2ccccc2cc1,"[-1, 0, 1]"
C06326,KEGG,"{u'e-': 102, u'H': 14, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1",1,"[13, 14, 15, 16]","[8.83, 3.49, 2.76]",CCC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C06327,KEGG,"{u'e-': 188, u'H': 16, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1",0,[16],[],COc1c2c(c[n+](C)c3c2ccc2cc4c(OCO4)cc32)c2OCOc2c1,[1]
C06328,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'O': 3, u'Cl': 1}","InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H",3,"[2, 3, 4, 5]","[12.79, 10.42, 8.44]",Oc1cc(Cl)c(O)c(O)c1,"[-3, -2, -1, 0]"
C06329,KEGG,"{u'e-': 98, u'H': 3, u'C': 6, u'O': 5, u'Cl': 1}","InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+",0,"[3, 4, 5]","[3.56, 2.01]",[O-]C(=O)CC(=O)C=C(Cl)C(=O)[O-],"[-2, -1, 0]"
C06330,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)",2,"[5, 6, 7]","[12.66, 9.6]",Oc1c(O)c2ccccc2nc1,"[-2, -1, 0]"
C06331,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)",2,"[7, 8, 9]","[12.78, 9.8]",Cc1nc2ccccc2c(O)c1O,"[-2, -1, 0]"
C06332,KEGG,"{u'e-': 94, u'H': 8, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",0,"[8, 9, 10]","[5.61, 3.8]",CC(=O)Nc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C06333,KEGG,"{u'e-': 90, u'C': 6, u'H': 6, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",0,"[6, 7]",[2.33],Nc1ccccc1S(=O)(=O)[O-],"[-1, 0]"
C06334,KEGG,"{u'e-': 90, u'C': 6, u'H': 6, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",0,"[6, 7]",[3.27],Nc1cc(ccc1)S(=O)(=O)[O-],"[-1, 0]"
C06335,KEGG,"{u'e-': 90, u'C': 6, u'H': 6, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",0,"[6, 7]",[2.92],Nc1ccc(cc1)S(=O)(=O)[O-],"[-1, 0]"
C06336,KEGG,"{u'e-': 98, u'H': 5, u'C': 6, u'S': 1, u'O': 5}","InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",2,"[3, 4, 5]","[13.85, 9.2]",Oc1c(O)c(ccc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C06337,KEGG,"{u'e-': 86, u'H': 4, u'C': 8, u'O': 4}","InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",0,"[4, 5, 6]","[4.56, 3.32]",[O-]C(=O)c1ccc(cc1)C(=O)[O-],"[-2, -1, 0]"
C06338,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",1,"[6, 7, 8]","[11.89, 1.83]",O=c1[nH]c2ccccc2cc1,"[-1, 0, 1]"
C06339,KEGG,"{u'e-': 94, u'H': 9, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)",2,"[7, 8, 9, 10]","[13.17, 11.19, 1.71]",OC1C=Cc2c(ccc(=O)[nH]2)C1O,"[-2, -1, 0, 1]"
C06341,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[46],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C06342,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)",2,"[5, 6, 7, 8]","[13.07, 9.17, 2.09]",Oc1cccc2c1[nH]c(=O)cc2,"[-2, -1, 0, 1]"
C06343,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",1,"[6, 7, 8]","[11.36, 0.82]",O=c1cc[nH]c2ccccc12,"[-1, 0, 1]"
C06344,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)",2,"[7, 8, 9, 10]","[13.52, 9.27, 2.6]",Cc1cc2c([nH]c1=O)c(O)ccc2,"[-2, -1, 0, 1]"
C06345,KEGG,"{u'e-': 84, u'H': 9, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)",1,"[8, 9, 10]","[12.33, 2.3]",Cc1cc2ccccc2[nH]c1=O,"[-1, 0, 1]"
C06346,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2",4,"[14, 15, 16, 17, 18]","[12.83, 10.34, 9.55, 8.75]",Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-3, -2, -1, 0, 1]"
C06347,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1",4,"[14, 15, 16, 17, 18]","[12.83, 10.34, 9.55, 8.75]",Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-3, -2, -1, 0, 1]"
C06348,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3",3,"[17, 18, 19, 20]","[10.51, 9.92, 8.91]",COc1c(O)cc2C(Cc3ccc(O)cc3)[NH2+]CCc2c1,"[-2, -1, 0, 1]"
C06349,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1",3,"[17, 18, 19, 20]","[10.51, 9.92, 8.91]",COc1c(O)cc2[C@@H](Cc3ccc(O)cc3)[NH2+]CCc2c1,"[-2, -1, 0, 1]"
C06350,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2",5,"[13, 14, 15, 16, 17, 18]","[13.16, 12.56, 9.89, 9.3, 8.65]",Oc1c(O)cc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-4, -3, -2, -1, 0, 1]"
C06351,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1",5,"[13, 14, 15, 16, 17, 18]","[13.16, 12.56, 9.89, 9.3, 8.65]",Oc1c(O)cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1,"[-4, -3, -2, -1, 0, 1]"
C06352,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06353,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06354,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}",InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,0,[10],[],O=C(c1ccccc1)c1ccccc1,[0]
C06355,KEGG,"{u'e-': 128, u'H': 9, u'C': 13, u'O': 5}","InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H",3,"[6, 7, 8, 9, 10]","[9.66, 8.88, 8.13, 6.96]",Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-],"[-4, -3, -2, -1, 0]"
C06356,KEGG,"{u'e-': 120, u'H': 9, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H",2,"[7, 8, 9, 10]","[9.59, 8.21, 6.97]",Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1,"[-3, -2, -1, 0]"
C06357,KEGG,{},,0,[0],[],,[0]
C06358,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+",0,[10],[],COC(=O)C=Cc1ccccc1,[0]
C06359,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+",0,[12],[],CCOC(=O)C=Cc1ccccc1,[0]
C06360,KEGG,"{u'e-': 102, u'H': 14, u'C': 12, u'O': 2}","InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+",0,[14],[],CCCOC(=O)C=Cc1ccccc1,[0]
C06361,KEGG,{},,0,[0],[],,[0]
C06362,KEGG,{},,0,[0],[],,[0]
C06363,KEGG,{},,0,[0],[],,[0]
C06364,KEGG,{},,0,[0],[],,[0]
C06365,KEGG,{},,0,[0],[],,[0]
C06366,KEGG,"{u'e-': 90, u'H': 24, u'C': 8, u'N': 3}","InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2",3,"[21, 22, 23, 24]","[10.94, 10.36, 9.83]",[NH3+]CCCC[NH2+]CCCC[NH3+],"[0, 1, 2, 3]"
C06367,KEGG,"{u'e-': 100, u'H': 2, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)",0,"[2, 3, 4]","[3.82, 3.08]",[O-]C(=O)C(=C)OP(=O)([O-])C(=O)[O-],"[-3, -2, -1]"
C06368,KEGG,"{u'e-': 78, u'H': 3, u'C': 3, u'O': 5, u'P': 1}","InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)",0,"[3, 4, 5]","[3.26, 2.03]",[O-]C(=O)C(=O)CP(=O)[O-],"[-2, -1, 0]"
C06369,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1",2,"[9, 10, 11, 12, 13]","[13.18, 12.3, 6.25, 1.22]",OC1C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1,"[-4, -3, -2, -1, 0]"
C06370,KEGG,{},,0,[0],[],,[0]
C06371,KEGG,"{u'e-': 376, u'H': 45, u'C': 26, u'O': 21, u'N': 1}","InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20?,21-,22+,23?,24+,25+,26?/m1/s1",6,"[39, 40, 41, 42, 43, 44, 45, 46]","[13.88, 13.31, 12.87, 12.44, 11.99, 11.22, 5.48]",CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(OC3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06372,KEGG,"{u'e-': 204, u'H': 25, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27]","[13.47, 12.93, 12.27, 11.6, 5.56, 1.34]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C06374,KEGG,{},,0,[0],[],,[0]
C06376,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[12.99, 11.71, 6.47, 5.57, 1.61, 1.0]",CC(=O)N[C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C06377,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[12.98, 11.73, 8.23, 6.24, 1.22]",[NH3+][C@H]1C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C06378,KEGG,{},,0,[0],[],,[0]
C06379,KEGG,{},,0,[0],[],,[0]
C06380,KEGG,{},,0,[0],[],,[0]
C06381,KEGG,"{u'e-': 70, u'H': 8, u'C': 3, u'O': 2, u'N': 4}","InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)",0,[8],[],NC(=O)NCNC(=O)N,[0]
C06382,KEGG,"{u'e-': 70, u'H': 6, u'C': 3, u'O': 3, u'N': 3}","InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)",0,"[6, 7]",[3.87],NC(=O)NCNC(=O)[O-],"[-1, 0]"
C06383,KEGG,"{u'e-': 48, u'H': 8, u'C': 2, u'O': 1, u'N': 3}","InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)",1,"[7, 8]",[7.96],NC(=O)NC[NH3+],"[0, 1]"
C06384,KEGG,"{u'e-': 48, u'H': 6, u'C': 2, u'O': 2, u'N': 2}","InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)",0,[6],[],NC(=O)NCO,[0]
C06385,KEGG,"{u'e-': 108, u'H': 12, u'C': 5, u'O': 3, u'N': 6}","InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)",0,"[12, 13, 14]","[5.91, 4.48]",NC(=O)NCNC(=O)NCNC(=O)N,"[0, 1, 2]"
C06386,KEGG,"{u'e-': 146, u'H': 16, u'C': 7, u'O': 4, u'N': 8}","InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)",0,"[16, 17, 18, 19, 20]","[6.24, 5.67, 4.74, 4.18]",NC(=O)NCNC(=O)NCNC(=O)NCNC(=O)N,"[0, 1, 2, 3, 4]"
C06387,KEGG,"{u'e-': 470, u'C': 28, u'Cl': 1, u'H': 35, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42]","[6.08, 5.48, 4.86, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06388,KEGG,{},,0,[0],[],,[0]
C06389,KEGG,{},,0,[0],[],,[0]
C06390,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17?,18+,19-,20-,21-/m0/s1",0,[32],[],CC(=O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C06391,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1",1,"[29, 30]",[11.85],CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C06392,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18?,19-,20-,21+/m0/s1",0,[30],[],CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C06393,KEGG,"{u'e-': 56, u'H': 8, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",1,"[7, 8, 9, 10]","[9.57, 6.59, 2.1]",NC(C[NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C06394,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CCC(=C2CCC(=C[C@@H]12)C)C,[0]
C06395,KEGG,{},,0,[0],[],,[0]
C06396,KEGG,{},,0,[0],[],,[0]
C06397,KEGG,"{u'e-': 322, u'C': 17, u'H': 25, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 4.99, 3.17, 1.73]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C06398,KEGG,"{u'e-': 322, u'C': 17, u'H': 25, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 4.99, 3.17, 1.73]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C06399,KEGG,"{u'e-': 470, u'H': 55, u'C': 45, u'O': 14, u'N': 4}","InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1",1,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[8.71, 5.13, 4.75, 4.49, 4.26, 4.03, 3.76, 3.38]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06400,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)16(30-4)33-15-6(3-21)32-18(14(29)11(15)26)34-17-13(28)10(25)8(23)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.94, 13.42, 13.01, 12.58, 12.2, 11.75]",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C06403,KEGG,{},,0,[0],[],,[0]
C06404,KEGG,{},,0,[0],[],,[0]
C06406,KEGG,"{u'e-': 472, u'H': 43, u'C': 43, u'O': 17, u'N': 4}","InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1",1,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[8.79, 4.92, 4.55, 4.28, 4.05, 3.82, 3.56, 3.18]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=NC1=CC1=N[C@]3(OC(=O)C[C@@]3(C)[C@@H]1CCC(=O)[O-])[C@@](C)(O)c1c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c(C2)[nH]3)[nH]1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06407,KEGG,"{u'e-': 480, u'H': 44, u'C': 44, u'O': 17, u'N': 4}","InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[5.06, 4.7, 4.45, 4.23, 4.03, 3.82, 3.57, 3.2]",CC(=O)C12N=C(C=C3N=C(Cc4c(CC(=O)[O-])c(CCC(=O)[O-])c(CC5=NC1=C(CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])[nH]4)C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06408,KEGG,"{u'e-': 470, u'H': 53, u'C': 45, u'O': 14, u'N': 4}","InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21-,25+,26+,27-,40?,41+,42-,43-,44-,45-/m0/s1",0,"[53, 54, 55, 56, 57, 58, 59, 60, 61]","[5.82, 5.02, 4.68, 4.42, 4.19, 3.96, 3.7, 3.32]",C[C@H]1C2=N[C@@](C)(CC3=NC(=C(C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])C(=C2CCC(=O)[O-])C,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06409,KEGG,{},,0,[0],[],,[0]
C06410,KEGG,{},,0,[0],[],,[0]
C06412,KEGG,{},,0,[0],[],,[0]
C06413,KEGG,"{u'e-': 68, u'H': 7, u'C': 9, u'N': 1}",InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,0,"[7, 8]",[4.5],c1ccc2ncccc2c1,"[0, 1]"
C06414,KEGG,"{u'e-': 90, u'H': 6, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)",0,"[6, 7, 8]","[3.61, 1.86]",[O-]C(=O)c1ccnc2ccccc12,"[-1, 0, 1]"
C06415,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",1,"[6, 7, 8]","[11.89, 1.83]",O=c1[nH]c2ccccc2cc1,"[-1, 0, 1]"
C06416,KEGG,"{u'e-': 488, u'H': 49, u'C': 46, u'O': 16, u'N': 4}","InChI=1S/C46H56N4O16/c1-22(51)19-44(5)26(9-12-36(57)58)30-18-33-43(4,21-40(65)66)25(8-11-35(55)56)31(47-33)20-45(6)27(15-38(61)62)24(7-10-34(53)54)29(49-45)17-32-42(3,14-13-37(59)60)28(16-39(63)64)41(48-32)46(44,50-30)23(2)52/h18,26,50H,7-17,19-21H2,1-6H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b30-18-/t26-,42-,43+,44+,45+,46?/m1/s1",1,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[9.08, 4.97, 4.6, 4.34, 4.11, 3.88, 3.61, 3.24]",CC(=O)C[C@@]1(C)[C@H](CCC(=O)[O-])C2=NC1(C(=O)C)C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N1)CC1=N[C@@](C)(CC3=NC(=C2)[C@@](C)(CC(=O)[O-])C3CCC(=O)[O-])C(=C1CCC(=O)[O-])CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06417,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",1,"[10, 11, 12]","[9.6, 2.72]",CC(C)[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C06418,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",1,"[12, 13, 14]","[9.59, 2.79]",CC[C@@H](C)[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C06419,KEGG,"{u'e-': 82, u'H': 9, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",2,"[7, 8, 9, 10, 11]","[12.94, 9.44, 6.61, 1.85]",[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06420,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",2,"[9, 10, 11, 12]","[9.79, 9.19, 2.0]",[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C06421,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,11+,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C06422,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,11-,12?/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C06423,KEGG,"{u'e-': 80, u'H': 15, u'C': 8, u'O': 2}","InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",0,"[15, 16]",[5.19],CCCCCCCC(=O)[O-],"[-1, 0]"
C06424,KEGG,"{u'e-': 128, u'H': 27, u'C': 14, u'O': 2}","InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",0,"[27, 28]",[4.95],CCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C06425,KEGG,"{u'e-': 176, u'H': 39, u'C': 20, u'O': 2}","InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",0,"[39, 40]",[4.95],CCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C06426,KEGG,"{u'e-': 154, u'H': 29, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",0,"[29, 30]",[4.92],CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-],"[-1, 0]"
C06427,KEGG,"{u'e-': 154, u'H': 29, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",0,"[29, 30]",[4.99],CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C06428,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",0,"[29, 30]",[4.82],CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C06429,KEGG,"{u'e-': 180, u'H': 31, u'C': 22, u'O': 2}","InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",0,"[31, 32]",[4.89],CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-],"[-1, 0]"
C06430,KEGG,"{u'e-': 92, u'H': 8, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1",3,"[5, 6, 7, 8]","[13.82, 12.51, 11.57]",O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06432,KEGG,"{u'e-': 568, u'C': 37, u'H': 57, u'O': 25, u'N': 8, u'P': 2}","InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1",1,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[10.21, 4.61, 4.13, 3.76, 3.44, 3.1, 2.69, 1.7]",C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06433,KEGG,"{u'e-': 234, u'C': 17, u'H': 17, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1",2,"[15, 16, 17, 18, 19]","[13.98, 12.46, 4.99, 0.78]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)c4ccccc4)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C06435,KEGG,"{u'e-': 218, u'C': 14, u'H': 18, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C14H19N4O9P/c1-2-3-8(19)27-28(23,24)25-4-7-10(20)11(21)14(26-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,23,24)(H,15,16,22)/t7-,10-,11-,14-/m1/s1",3,"[15, 16, 17, 18, 19]","[13.98, 12.52, 11.61, 0.87]",CCCC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-4, -3, -2, -1, 0]"
C06436,KEGG,"{u'e-': 206, u'C': 13, u'H': 18, u'O': 10, u'N': 2, u'P': 1}","InChI=1S/C13H19N2O10P/c1-2-3-9(17)25-26(21,22)23-6-7-10(18)11(19)12(24-7)15-5-4-8(16)14-13(15)20/h4-5,7,10-12,18-19H,2-3,6H2,1H3,(H,21,22)(H,14,16,20)/t7-,10-,11-,12-/m1/s1",2,"[16, 17, 18, 19]","[12.56, 7.59, 0.83]",CCCC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C06437,KEGG,{},,0,[0],[],,[0]
C06438,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1",0,"[33, 34]",[4.45],CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)CC1=O,"[-1, 0]"
C06439,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1",0,"[29, 30]",[4.3],CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C06440,KEGG,"{u'e-': 92, u'H': 7, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-9H,1H2/t2-,3-,4+/m1/s1",2,"[5, 6, 7]","[13.86, 9.31]",OC[C@H]1OC(=O)C(=C([O-])[C@@H]1O)O,"[-3, -2, -1]"
C06441,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-3-1-12-5(8,4(3)7)2-13-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/t3-,4+,5?/m0/s1",2,"[7, 8, 9, 10, 11]","[12.86, 10.3, 6.19, 1.16]",O[C@H]1COC(O)(COP(=O)([O-])[O-])[C@@H]1O,"[-4, -3, -2, -1, 0]"
C06442,KEGG,"{u'e-': 86, u'H': 12, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1",1,"[11, 12, 13, 14, 15]","[9.51, 6.56, 4.6, 2.02]",CC(=O)NCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C06443,KEGG,{},,0,[0],[],,[0]
C06446,KEGG,"{u'e-': 220, u'H': 21, u'C': 20, u'O': 8, u'N': 2}","InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22, 23, 24]","[13.16, 12.56, 9.81, 9.22, 7.61, 6.91, 3.99, 3.07]",Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2c(O)c(O)ccc2)C(=O)[O-])c1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06447,KEGG,"{u'e-': 220, u'H': 23, u'C': 20, u'O': 7, u'N': 3}","InChI=1S/C20H23N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,24-27H,1-2,7,10H2,(H2,21,28)(H,22,29)(H,23,30)/t13-/m0/s1",7,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.18, 12.61, 11.72, 9.82, 9.23, 7.74, 7.04]",NC(=O)[C@H](CCCCNC(=O)c1c(O)c(O)ccc1)NC(=O)c1c(O)c(O)ccc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06450,KEGG,"{u'e-': 284, u'H': 29, u'C': 27, u'O': 9, u'N': 3}","InChI=1S/C27H29N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,31-36H,1-2,6,13-14H2,(H,28,37)(H,29,38)(H,30,39)/t15-/m0/s1",7,"[22, 23, 24, 25, 26, 27, 28, 29, 30]","[13.16, 12.56, 10.12, 9.62, 9.13, 7.78, 7.25, 6.68]",Oc1cccc(C(=O)NCCCC[C@@H](CNC(=O)c2c(O)c(O)ccc2)NC(=O)c2c(O)c(O)ccc2)c1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06451,KEGG,"{u'e-': 66, u'H': 6, u'C': 2, u'O': 4, u'P': 1}","InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)",1,"[5, 6, 7]","[8.26, 1.77]",OCCP(=O)(O)[O-],"[-2, -1, 0]"
C06452,KEGG,"{u'e-': 74, u'H': 8, u'C': 3, u'O': 4, u'P': 1}","InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)",1,"[7, 8, 9]","[8.26, 1.77]",CC(O)CP(=O)(O)[O-],"[-2, -1, 0]"
C06453,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;;/m1../s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C06454,KEGG,"{u'e-': 72, u'H': 6, u'C': 3, u'O': 4, u'P': 1}","InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1",1,"[5, 6, 7]","[7.82, 1.25]",C[C@@H]1O[C@@H]1P(=O)(O)[O-],"[-2, -1, 0]"
C06455,KEGG,"{u'e-': 58, u'H': 4, u'C': 1, u'O': 4, u'P': 1}","InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)",1,"[3, 4, 5]","[7.91, 1.36]",OCP(=O)(O)[O-],"[-2, -1, 0]"
C06456,KEGG,"{u'e-': 64, u'H': 1, u'C': 1, u'O': 5, u'P': 1}","InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)",0,"[1, 2, 3]","[6.26, 3.5]",OP(=O)([O-])C(=O)[O-],"[-2, -1, 0]"
C06457,KEGG,"{u'e-': 172, u'C': 11, u'H': 21, u'O': 6, u'N': 3, u'P': 1}","InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[9.62, 4.57, 3.93, 3.35, 2.02, 1.03]",C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCP(=O)(C)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C06459,KEGG,"{u'e-': 90, u'C': 5, u'H': 14, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",1,"[13, 14, 15]","[8.2, 1.7]",C[N+](C)(C)CCP(=O)(O)[O-],"[-1, 0, 1]"
C06461,KEGG,{},,0,[0],[],,[0]
C06462,KEGG,"{u'e-': 306, u'C': 28, u'H': 42, u'O': 8, u'N': 2, u'S': 1}","InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1",1,"[41, 42, 43, 44, 45, 46, 47]","[9.54, 5.78, 4.53, 3.85, 1.79, 0.88]",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C06463,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'O': 4}","InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1",2,"[6, 7, 8]","[13.05, 11.32]",O[C@@H]1COC(O)[C@H]1O,"[-2, -1, 0]"
C06464,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06465,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06466,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06467,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06468,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C06469,KEGG,"{u'e-': 142, u'H': 17, u'C': 9, u'O': 8, u'N': 1}","InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4?,5+,6-,7+,9?/m0/s1",3,"[14, 15, 16, 17, 18]","[12.9, 11.11, 8.25, 2.72]",[NH3+][C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@@H](O)C(O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C06470,KEGG,"{u'e-': 134, u'H': 17, u'C': 9, u'O': 7, u'N': 1}","InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3?,4-,5-,6-,7-,9?/m1/s1",3,"[14, 15, 16, 17, 18]","[13.1, 11.74, 8.12, 3.33]",CC(O[C@@H]1[C@@H]([NH3+])C(O)O[C@H](CO)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C06471,KEGG,"{u'e-': 80, u'H': 12, u'C': 6, u'O': 4}","InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1",2,"[10, 11, 12]","[13.87, 11.43]",C[C@H]1OC(O)[C@H](O)C[C@H]1O,"[-2, -1, 0]"
C06472,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C06473,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1",2,"[7, 8, 9, 10]","[13.58, 11.71, 2.67]",OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C06474,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1",2,"[8, 9, 10]","[13.09, 12.34]",O[C@@H](C=O)[C@H]1OC[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C06475,KEGG,"{u'e-': 196, u'H': 35, u'C': 20, u'O': 5}","InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1",0,"[35, 36]",[4.41],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C06476,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",0,"[31, 32]",[4.36],CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C06477,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4+,6?/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",OC1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C06478,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1",2,"[8, 9, 10]","[13.09, 12.34]",O[C@@H](C=O)[C@H]1OC[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C06479,KEGG,{},,0,[0],[],,[0]
C06481,KEGG,{},,0,[0],[],,[0]
C06482,KEGG,{},,0,[0],[],,[0]
C06483,KEGG,{},,0,[0],[],,[0]
C06484,KEGG,"{u'e-': 80, u'H': 8, u'C': 4, u'S': 2, u'O': 2}","InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+",1,"[7, 8]",[13.48],O[C@H]1CSSC[C@H]1O,"[-1, 0]"
C06485,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1",2,"[8, 9, 10]","[13.92, 11.27]",OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C06488,KEGG,"{u'e-': 398, u'C': 41, u'H': 38, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,44,50)(H,45,51)/t33-,34-,35+,36+/m1/s1",1,"[37, 38, 39, 40, 41]","[13.23, 5.11, 4.5, 0.31]",O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cc(ccc2)C(=O)Nc2nccs2)C(=O)N(Cc2cc(ccc2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1,"[-1, 0, 1, 2, 3]"
C06489,KEGG,"{u'e-': 184, u'C': 18, u'Cl': 1, u'H': 21, u'O': 3, u'N': 2}","InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3",0,"[21, 22, 23]","[3.29, 1.64]",Cc1noc(CCCCCOc2c(Cl)cc(cc2)C2=NCCO2)c1,"[0, 1, 2]"
C06490,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 3, u'N': 2}","InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3",0,"[22, 23, 24]","[3.99, 1.65]",Cc1noc(CCCCCOc2ccc(cc2)C2=NCCO2)c1,"[0, 1, 2]"
C06491,KEGG,"{u'e-': 248, u'C': 21, u'Cl': 2, u'H': 26, u'O': 6, u'N': 2}","InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2",0,"[26, 27]",[2.73],OCCOCOCc1noc(CCCCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)c1,"[0, 1]"
C06492,KEGG,"{u'e-': 208, u'C': 21, u'Cl': 1, u'H': 27, u'O': 3, u'N': 2}","InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3",0,"[27, 28, 29]","[3.06, 1.64]",CC1COC(=N1)c1cc(Cl)c(OCCCCCCCc2cc(C)no2)cc1,"[0, 1, 2]"
C06493,KEGG,"{u'e-': 200, u'C': 18, u'Cl': 2, u'H': 20, u'O': 3, u'N': 2}","InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3",0,"[20, 21, 22]","[2.77, 1.62]",Cc1noc(CCCCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)c1,"[0, 1, 2]"
C06494,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3",0,"[24, 25, 26]","[3.73, 1.65]",CC1COC(=N1)c1ccc(OCCCCCc2cc(C)no2)cc1,"[0, 1, 2]"
C06495,KEGG,"{u'e-': 200, u'H': 30, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3",0,"[30, 31, 32]","[3.72, 1.65]",CCC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1,"[0, 1, 2]"
C06496,KEGG,"{u'e-': 184, u'H': 26, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3",0,"[26, 27, 28]","[3.99, 1.65]",Cc1noc(CCCCCCCOc2ccc(cc2)C2=NCCO2)c1,"[0, 1, 2]"
C06497,KEGG,"{u'e-': 192, u'H': 28, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3",0,"[28, 29, 30]","[3.73, 1.65]",CC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1,"[0, 1, 2]"
C06499,KEGG,"{u'e-': 184, u'C': 16, u'Cl': 2, u'H': 16, u'O': 3, u'N': 2}","InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3",0,"[16, 17, 18]","[2.66, 1.54]",Cc1noc(CCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)c1,"[0, 1, 2]"
C06500,KEGG,"{u'e-': 268, u'C': 11, u'H': 15, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",2,"[13, 14, 15, 16, 17, 18, 19, 20, 21]","[12.6, 8.19, 6.13, 4.94, 3.32, 2.1, 1.4, 0.17]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)(O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06501,KEGG,"{u'e-': 136, u'C': 9, u'H': 10, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",1,"[9, 10, 11, 12, 13]","[9.46, 6.93, 2.21, 1.38]",[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C06502,KEGG,"{u'e-': 80, u'H': 8, u'C': 5, u'O': 1, u'N': 5}","InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)",1,"[7, 8, 9]","[10.08, 5.58]",Nc1c(NC=O)c(N)[nH+]cn1,"[0, 1, 2]"
C06503,KEGG,"{u'e-': 470, u'H': 59, u'C': 45, u'O': 12, u'N': 6}","InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1",1,"[58, 59, 60, 61, 62, 63, 64, 65, 66]","[8.76, 6.08, 5.54, 4.89, 4.53, 4.24, 3.94, 3.54]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06504,KEGG,"{u'e-': 470, u'H': 59, u'C': 45, u'O': 12, u'N': 6}","InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1",2,"[57, 58, 59, 60, 61, 62, 63, 64, 65]","[8.94, 7.88, 5.79, 4.9, 4.52, 4.22, 3.92, 3.52]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06505,KEGG,"{u'e-': 470, u'H': 59, u'C': 45, u'O': 12, u'N': 6}","InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1",2,"[57, 58, 59, 60, 61, 62, 63, 64, 65]","[8.94, 7.88, 5.79, 4.9, 4.52, 4.22, 3.92, 3.52]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06506,KEGG,"{u'e-': 470, u'H': 59, u'C': 45, u'O': 12, u'N': 6}","InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1",2,"[57, 58, 59, 60, 61, 62, 63, 64, 65]","[8.94, 7.88, 5.79, 4.9, 4.52, 4.22, 3.92, 3.52]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06507,KEGG,"{u'e-': 470, u'H': 67, u'C': 45, u'O': 8, u'N': 10}","InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1",2,"[65, 66, 67, 68, 69, 70, 71, 72, 73]","[9.06, 8.0, 6.48, 6.08, 5.78, 5.47, 5.09, 4.19]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+]C([C@H](CC(=O)N)[C@@]4(C)CCC(=O)[O-])[C@]4(C)N=C1[C@@H](CCC(=O)N)[C@]4(C)CC(=O)N)[C@@H](CCC(=O)N)C3(C)C)[C@@H](CCC(=O)N)[C@]2(C)CC(=O)N,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C06508,KEGG,"{u'e-': 502, u'H': 75, u'C': 48, u'O': 8, u'N': 11}","InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1",2,"[73, 74, 75, 76, 77, 78, 79, 80, 81]","[9.07, 8.01, 6.56, 6.18, 5.9, 5.64, 5.36, 4.97]",C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C06509,KEGG,"{u'e-': 542, u'C': 48, u'H': 74, u'O': 11, u'N': 11, u'P': 1}","InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1",0,"[74, 75, 76, 77, 78, 79, 80, 81, 82]","[6.83, 6.42, 6.14, 5.9, 5.66, 5.39, 5.01, 1.35]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C06510,KEGG,"{u'e-': 720, u'C': 58, u'H': 87, u'O': 18, u'N': 16, u'P': 2}","InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1",0,"[87, 88, 89, 90, 91, 92, 93, 94, 95]","[6.51, 6.11, 5.8, 5.5, 5.11, 4.19, 3.21, 1.85]",C[C@H](C[NH+]=C([O-])CC[C@]1(C)[C@@H](CC(=[NH2+])[O-])C2[NH+]=C1C(=C1[NH+]=C(C=C3[NH+]=C(C(=C4N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=[NH2+])[O-])C)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=[NH2+])[O-])C)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c(O)nc(N)nc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C06511,KEGG,"{u'e-': 318, u'H': 42, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1",5,"[37, 38, 39, 40, 41, 42]","[10.43, 9.85, 8.83, 8.21, 7.62]",COc1c(O)cc2[C@@H](Cc3ccc(Oc4c(O)ccc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)c4)cc3)[NH+](C)CCc2c1,"[-3, -2, -1, 0, 1, 2]"
C06512,KEGG,"{u'e-': 310, u'H': 40, u'C': 35, u'O': 6, u'N': 2}","InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1",5,"[35, 36, 37, 38, 39, 40]","[10.46, 9.9, 9.11, 8.56, 7.75]",COc1c(O)cc2[C@H](Cc3ccc(Oc4c(O)ccc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)c4)cc3)[NH2+]CCc2c1,"[-3, -2, -1, 0, 1, 2]"
C06513,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1",4,"[36, 37, 38, 39, 40]","[9.38, 8.75, 8.19, 7.31]",COc1c(O)c2c3[C@@H](Cc4cc(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(O2)cc67)cc5)c(O)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1, 2]"
C06514,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29+/m0/s1",4,"[36, 37, 38, 39, 40]","[9.32, 8.79, 8.31, 7.81]",COc1c2Oc3c(O)c(OC)c4CC[NH+](C)[C@H](Cc5ccc(Oc6c(O)ccc(C[C@@H]7[NH+](C)CCc(c1)c7c2)c6)cc5)c4c3,"[-2, -1, 0, 1, 2]"
C06515,KEGG,"{u'e-': 318, u'H': 42, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3",5,"[37, 38, 39, 40, 41, 42]","[10.43, 9.85, 8.83, 8.21, 7.62]",COc1c(O)cc2C(Cc3ccc(Oc4c(O)ccc(CC5[NH+](C)CCc6cc(OC)c(O)cc56)c4)cc3)[NH+](C)CCc2c1,"[-3, -2, -1, 0, 1, 2]"
C06516,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1",3,"[19, 20, 21, 22]","[10.41, 9.82, 8.86]",COc1c(O)cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C06517,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1",4,"[16, 17, 18, 19, 20]","[12.9, 10.26, 9.51, 8.77]",COc1c(O)cc2[C@H](Cc3cc(O)c(O)cc3)[NH2+]CCc2c1,"[-3, -2, -1, 0, 1]"
C06518,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1",3,"[19, 20, 21, 22]","[10.49, 9.91, 8.88]",COc1c(O)ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)c1,"[-2, -1, 0, 1]"
C06520,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1",3,"[19, 20, 21, 22]","[10.41, 9.82, 8.86]",COc1c(O)cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C06521,KEGG,"{u'e-': 124, u'H': 26, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3",2,"[24, 25, 26]","[9.13, 8.22]",C[NH+]1CCCC1CC(=O)CC1CCC[NH+]1C,"[0, 1, 2]"
C06522,KEGG,"{u'e-': 178, u'H': 23, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",1,"[22, 23]",[9.27],O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61,"[0, 1]"
C06523,KEGG,"{u'e-': 72, u'H': 18, u'C': 8, u'N': 1}","InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1",1,"[17, 18]",[10.58],CCC[C@H]1CCCC[NH2+]1,"[0, 1]"
C06524,KEGG,"{u'e-': 80, u'H': 13, u'C': 9, u'N': 2}","InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2",1,"[12, 13, 14]","[10.21, 3.12]",C1C[NH2+]C(C1)c1cnccc1,"[0, 1, 2]"
C06525,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2",0,"[9, 10]",[3.01],C=Cc1cncc2c1CCOC2=O,"[0, 1]"
C06526,KEGG,"{u'e-': 174, u'H': 25, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1",2,"[23, 24, 25, 26]","[13.89, 9.05, 4.02]",COc1ccc2nccc([C@@H](O)[C@@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1,"[-1, 0, 1, 2]"
C06527,KEGG,"{u'e-': 174, u'H': 25, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1",2,"[23, 24, 25, 26]","[13.89, 9.05, 4.02]",COc1ccc2nccc([C@H](O)[C@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1,"[-1, 0, 1, 2]"
C06528,KEGG,"{u'e-': 158, u'H': 23, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19-/m0/s1",2,"[21, 22, 23, 24]","[13.88, 9.15, 3.86]",O[C@H]([C@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12,"[-1, 0, 1, 2]"
C06530,KEGG,"{u'e-': 166, u'H': 23, u'C': 19, u'O': 2, u'N': 2}","InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13?,18-,19+/m0/s1",3,"[20, 21, 22, 23, 24]","[13.95, 9.76, 8.95, 4.03]",O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccc(O)cc12,"[-2, -1, 0, 1, 2]"
C06531,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1",1,"[19, 20]",[9.26],CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CC[C@@H]1COC(=O)C=C31,"[0, 1]"
C06532,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1",1,"[19, 20]",[9.12],CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CCC1=C3CC(=O)OC1,"[0, 1]"
C06533,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",0,"[21, 22]",[6.03],COc1cc2ccnc(Cc3cc(OC)c(OC)cc3)c2cc1OC,"[0, 1]"
C06534,KEGG,"{u'e-': 196, u'H': 24, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",1,"[23, 24]",[9.1],C[NH+]1CC[C@]23[C@H]4Oc5c(OC(=O)C)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)c35,"[0, 1]"
C06535,KEGG,"{u'e-': 148, u'H': 21, u'C': 15, u'O': 2, u'N': 3}","InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",0,"[21, 22, 23, 24]","[6.66, 4.12, 2.54]",CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C,"[0, 1, 2, 3]"
C06536,KEGG,"{u'e-': 114, u'H': 15, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3",1,"[14, 15]",[7.96],COc1ccc2c([nH]c3c2CC[NH+]=C3C)c1,"[0, 1]"
C06537,KEGG,"{u'e-': 106, u'H': 13, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3",2,"[11, 12, 13]","[9.53, 7.89]",CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21,"[-1, 0, 1]"
C06538,KEGG,"{u'e-': 112, u'H': 12, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",1,"[11, 12, 13]","[13.54, 6.15]",COc1cc2c(cc1)c1c([nH]2)c(C)ncc1,"[-1, 0, 1]"
C06539,KEGG,"{u'e-': 324, u'H': 41, u'C': 33, u'O': 9, u'N': 2}","InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1",1,"[40, 41]",[7.56],CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1,"[0, 1]"
C06540,KEGG,"{u'e-': 338, u'H': 43, u'C': 35, u'O': 9, u'N': 2}","InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1",1,"[42, 43]",[7.56],CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,"[0, 1]"
C06541,KEGG,"{u'e-': 308, u'H': 39, u'C': 32, u'O': 8, u'N': 2}","InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1",1,"[38, 39]",[7.57],CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1,"[0, 1]"
C06542,KEGG,"{u'e-': 176, u'H': 27, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11-,14?,15+,16?,17+,18-,19-,20-/m1/s1",2,"[25, 26, 27, 28]","[13.28, 7.2, 0.38]",CCC1[C@H]2CC3[C@@H]4N(C)c5ccccc5[C@@]54C[C@@H](C2[C@H]5O)[NH+]3[C@@H]1O,"[-1, 0, 1, 2]"
C06543,KEGG,"{u'e-': 220, u'H': 44, u'C': 27, u'O': 1, u'N': 1}","InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1",1,"[43, 44]",[12.47],C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,"[0, 1]"
C06544,KEGG,"{u'e-': 362, u'H': 52, u'C': 36, u'O': 11, u'N': 1}","InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36-/m0/s1",5,"[47, 48, 49, 50, 51, 52]","[13.85, 13.07, 12.31, 10.88, 8.77]",COc1c(OC)cc(cc1)C(=O)OC1CCC2(C)C3CCC4[C@]5(O)C[C@H](O)[C@@]6(O)C(C[NH+]7CC(C)CCC7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O,"[-4, -3, -2, -1, 0, 1]"
C06545,KEGG,"{u'e-': 198, u'H': 42, u'C': 24, u'N': 2}","InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18+,19-,20-,21+,22+,23+,24+/m1/s1",2,"[40, 41, 42]","[10.53, 9.91]",C[C@@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C[NH+]1C)[NH+](C)C,"[0, 1, 2]"
C06546,KEGG,"{u'e-': 114, u'H': 18, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3",1,"[17, 18]",[9.77],COc1cc(CC[NH3+])cc(OC)c1OC,"[0, 1]"
C06547,KEGG,"{u'e-': 16, u'H': 4, u'C': 2}",InChI=1S/C2H4/c1-2/h1-2H2,0,[4],[],C=C,[0]
C06548,KEGG,"{u'e-': 24, u'H': 4, u'C': 2, u'O': 1}",InChI=1S/C2H4O/c1-2-3-1/h1-2H2,0,[4],[],C1CO1,[0]
C06550,KEGG,"{u'e-': 90, u'H': 3, u'As': 1, u'C': 2, u'O': 5}","InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",1,"[2, 3, 4, 5]","[8.55, 4.19, 2.85]",O[As](=O)([O-])CC(=O)[O-],"[-3, -2, -1, 0]"
C06551,KEGG,"{u'e-': 114, u'H': 14, u'C': 8, u'N': 5, u'Cl': 1}","InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",2,"[12, 13, 14, 15, 16]","[13.07, 7.57, 6.33, 3.49]",CCNc1nc(NC(C)C)nc(Cl)n1,"[-2, -1, 0, 1, 2]"
C06552,KEGG,"{u'e-': 106, u'H': 15, u'C': 8, u'O': 1, u'N': 5}","InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",2,"[13, 14, 15]","[8.44, 7.51]",CCNc1nc(=O)nc(NC(C)C)[nH]1,"[-2, -1, 0]"
C06553,KEGG,"{u'e-': 90, u'H': 10, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)",1,"[9, 10, 11, 12]","[7.36, 6.03, 4.85]",CC(C)Nc1nc(=O)[nH]c(=O)[nH]1,"[-1, 0, 1, 2]"
C06554,KEGG,"{u'e-': 66, u'H': 3, u'C': 3, u'O': 3, u'N': 3}","InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",1,"[2, 3]",[13.59],O=c1[nH]c(=O)[nH]c(=O)[nH]1,"[-1, 0]"
C06555,KEGG,"{u'e-': 54, u'H': 5, u'C': 2, u'O': 2, u'N': 3}","InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",0,[5],[],NC(=O)NC(=O)N,[0]
C06556,KEGG,"{u'e-': 90, u'H': 8, u'C': 5, u'N': 5, u'Cl': 1}","InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",2,"[6, 7, 8, 9, 10]","[13.5, 8.49, 6.68, 3.5]",CCNc1nc(Cl)nc(N)n1,"[-2, -1, 0, 1, 2]"
C06557,KEGG,"{u'e-': 82, u'H': 9, u'C': 5, u'O': 1, u'N': 5}","InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)",2,"[7, 8, 9]","[8.51, 7.7]",CCNc1nc(=O)nc(N)[nH]1,"[-2, -1, 0]"
C06558,KEGG,"{u'e-': 82, u'H': 8, u'C': 5, u'O': 2, u'N': 4}","InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)",1,"[7, 8, 9, 10]","[7.25, 5.94, 4.82]",CCNc1nc(=O)[nH]c(=O)[nH]1,"[-1, 0, 1, 2]"
C06559,KEGG,"{u'e-': 98, u'H': 10, u'C': 6, u'N': 5, u'Cl': 1}","InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",2,"[8, 9, 10, 11, 12]","[13.44, 8.43, 6.56, 3.53]",CC(C)Nc1nc(Cl)nc(N)n1,"[-2, -1, 0, 1, 2]"
C06560,KEGG,"{u'e-': 74, u'H': 4, u'C': 3, u'N': 5, u'Cl': 1}","InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)",1,"[3, 4, 5, 6]","[8.79, 6.88, 3.69]",Nc1nc(Cl)nc(N)n1,"[-1, 0, 1, 2]"
C06561,KEGG,"{u'e-': 142, u'H': 11, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+",3,"[8, 9, 10, 11, 12]","[9.72, 9.0, 8.18, 6.99]",Oc1ccc(C=CC(=O)c2c(O)cc(O)cc2[O-])cc1,"[-4, -3, -2, -1, 0]"
C06562,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",4,"[10, 11, 12, 13, 14]","[12.65, 10.8, 9.62, 9.0]",O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C06563,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",2,"[8, 9, 10, 11]","[9.03, 8.09, 6.55]",Oc1ccc(cc1)c1coc2cc(O)cc(=O)c2c1O,"[-2, -1, 0, 1]"
C06564,KEGG,"{u'e-': 190, u'C': 14, u'H': 20, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1",1,"[19, 20, 21, 22, 23, 24]","[9.53, 5.65, 3.58, 1.83, 0.66]",CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C06565,KEGG,"{u'e-': 188, u'C': 14, u'H': 18, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1",2,"[16, 17, 18, 19, 20, 21, 22]","[12.83, 9.53, 5.63, 3.78, 1.83, 0.61]",CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C06566,KEGG,"{u'e-': 234, u'C': 16, u'H': 21, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1",2,"[19, 20, 21, 22, 23, 24]","[11.02, 9.51, 5.36, 3.58, 1.61]",CO[C@]1(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N,"[-3, -2, -1, 0, 1, 2]"
C06567,KEGG,{},,0,[0],[],,[0]
C06568,KEGG,"{u'e-': 218, u'C': 15, u'H': 19, u'O': 8, u'N': 4, u'S': 1}","InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1",3,"[16, 17, 18, 19, 20, 21, 22, 23]","[12.83, 11.17, 9.52, 5.52, 3.58, 1.82, 0.49]",NC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C2=O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06569,KEGG,"{u'e-': 226, u'C': 15, u'H': 19, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/t7-,13-,15+/m1/s1",3,"[16, 17, 18, 19, 20, 21, 22]","[11.13, 10.16, 9.42, 5.32, 3.51, 1.7]",NC(=O)OCC1=C(N2[C@H](SC1)[C@](O)(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C2=O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C06570,KEGG,"{u'e-': 234, u'H': 23, u'C': 22, u'O': 8, u'N': 2}","InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1",5,"[18, 19, 20, 21, 22, 23, 24]","[13.68, 12.47, 8.76, 8.01, 7.44, 1.63]",CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)[C-](C(=O)N)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C06571,KEGG,"{u'e-': 250, u'C': 22, u'Cl': 1, u'H': 22, u'O': 8, u'N': 2}","InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1",5,"[17, 18, 19, 20, 21, 22, 23]","[13.57, 12.46, 8.47, 7.78, 7.17, 1.39]",CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)[C-](C(=O)N)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C06572,KEGG,"{u'e-': 500, u'H': 75, u'C': 47, u'O': 17, u'N': 1}","InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1",4,"[71, 72, 73, 74, 75, 76]","[13.94, 13.44, 12.65, 9.11, 3.62]",C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/2)C(=O)[O-])[C@@H](O)[C@@H]([NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C06573,KEGG,"{u'e-': 498, u'H': 73, u'C': 47, u'O': 17, u'N': 1}","InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",4,"[69, 70, 71, 72, 73, 74]","[13.49, 12.72, 11.83, 9.11, 3.58]",C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)[O-])C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C06574,KEGG,"{u'e-': 184, u'C': 16, u'H': 19, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",1,"[18, 19, 20, 21]","[8.63, 3.66, 2.8]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C06575,KEGG,"{u'e-': 74, u'H': 14, u'C': 10}","InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",0,[14],[],CC(C)c1ccc(C)cc1,[0]
C06576,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",0,[14],[],CC(C)c1ccc(CO)cc1,[0]
C06577,KEGG,"{u'e-': 80, u'H': 12, u'C': 10, u'O': 1}","InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",0,[12],[],CC(C)c1ccc(C=O)cc1,[0]
C06578,KEGG,"{u'e-': 88, u'H': 11, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",0,"[11, 12]",[4.23],CC(C)c1ccc(cc1)C(=O)[O-],"[-1, 0]"
C06579,KEGG,"{u'e-': 106, u'H': 13, u'C': 10, u'O': 4}","InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1",1,"[12, 13, 14]","[13.27, 4.43]",CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(=O)[O-],"[-2, -1, 0]"
C06580,KEGG,"{u'e-': 104, u'H': 11, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)",2,"[9, 10, 11, 12]","[13.47, 10.04, 2.76]",CC(C)c1c(O)c(O)c(cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C06581,KEGG,"{u'e-': 120, u'H': 10, u'C': 10, u'O': 6}","InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6-",1,"[9, 10, 11, 12]","[11.64, 4.19, 3.34]",CC(C)C(=O)CC=C(C(=O)[O-])C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C06582,KEGG,"{u'e-': 98, u'H': 11, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3-,8-5+",1,"[10, 11, 12]","[11.96, 3.9]",CC(C)C(=O)C=CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C06584,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'Cl': 1}",InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,0,[9],[],Clc1ccc(cc1)c1ccccc1,[0]
C06585,KEGG,"{u'e-': 116, u'H': 11, u'C': 12, u'O': 2, u'Cl': 1}","InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1",1,"[10, 11]",[13.27],O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1,"[-1, 0]"
C06586,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'O': 2, u'Cl': 1}","InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H",2,"[7, 8, 9]","[12.55, 9.15]",Oc1cccc(c1O)c1ccc(Cl)cc1,"[-2, -1, 0]"
C06587,KEGG,"{u'e-': 130, u'H': 8, u'C': 12, u'O': 4, u'Cl': 1}","InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3-",1,"[7, 8, 9]","[11.06, 3.27]",OC(=CC=CC(=O)C(=O)[O-])c1ccc(Cl)cc1,"[-2, -1, 0]"
C06588,KEGG,"{u'e-': 82, u'H': 10, u'C': 12}",InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,0,[10],[],c1ccc(cc1)c1ccccc1,[0]
C06589,KEGG,"{u'e-': 100, u'H': 12, u'C': 12, u'O': 2}","InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1",1,"[11, 12]",[13.27],O[C@H]1C=CC=C([C@H]1O)c1ccccc1,"[-1, 0]"
C06592,KEGG,{},,0,[0],[],,[0]
C06593,KEGG,"{u'e-': 62, u'H': 11, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",0,"[11, 12, 13]","[6.88, 4.96]",O=C1CCCCCN1,"[0, 1, 2]"
C06594,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'Cl': 3}",InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,0,[3],[],Clc1cc(Cl)c(Cl)cc1,[0]
C06596,KEGG,"{u'e-': 126, u'H': 5, u'C': 6, u'Cl': 5}","InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1",0,[5],[],Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl,[0]
C06597,KEGG,"{u'e-': 108, u'H': 4, u'C': 6, u'Cl': 4}","InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1",0,[4],[],Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl,[0]
C06598,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H",1,"[4, 5]",[13.27],OC1C=C(Cl)C(Cl)C=C1Cl,"[-1, 0]"
C06599,KEGG,"{u'e-': 92, u'H': 6, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H",2,"[4, 5, 6]","[13.59, 12.96]",OC1C=C(Cl)C(O)C=C1Cl,"[-2, -1, 0]"
C06600,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H",2,"[2, 3, 4]","[9.27, 7.48]",Oc1cc(Cl)c(O)cc1Cl,"[-2, -1, 0]"
C06601,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 2, u'Cl': 1}","InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",2,"[3, 4, 5]","[10.59, 8.39]",Oc1cc(Cl)c(O)cc1,"[-2, -1, 0]"
C06602,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",1,"[3, 4]",[7.23],Oc1c(Cl)ccc(Cl)c1,"[-1, 0]"
C06603,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+",1,"[4, 5, 6]","[9.45, 4.16]",OC(=CC=O)C=CC(=O)[O-],"[-2, -1, 0]"
C06604,KEGG,"{u'e-': 152, u'C': 10, u'H': 14, u'O': 5, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",0,[14],[],CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,[0]
C06605,KEGG,"{u'e-': 138, u'C': 10, u'H': 16, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",0,"[16, 17]",[3.86],CCOP(=S)(OCC)Oc1ccc(N)cc1,"[0, 1]"
C06606,KEGG,"{u'e-': 144, u'C': 10, u'H': 14, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",0,[14],[],CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O,[0]
C06607,KEGG,"{u'e-': 90, u'C': 4, u'H': 10, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",0,"[10, 11]",[2.86],CCOP(=S)([O-])OCC,"[-1, 0]"
C06608,KEGG,"{u'e-': 82, u'H': 10, u'C': 4, u'O': 4, u'P': 1}","InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",0,"[10, 11]",[1.95],CCOP(=O)([O-])OCC,"[-1, 0]"
C06609,KEGG,"{u'e-': 56, u'H': 4, u'C': 3, u'Cl': 2}","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+",0,[4],[],ClC/C=C/Cl,[0]
C06610,KEGG,"{u'e-': 56, u'H': 4, u'C': 3, u'Cl': 2}","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-",0,[4],[],ClC/C=C\Cl,[0]
C06611,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 1, u'Cl': 1}","InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+",0,[5],[],OC/C=C/Cl,[0]
C06612,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 1, u'Cl': 1}","InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-",0,[5],[],OC/C=C\Cl,[0]
C06613,KEGG,"{u'e-': 46, u'H': 3, u'C': 3, u'O': 1, u'Cl': 1}",InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+,0,[3],[],Cl/C=C/C=O,[0]
C06614,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 2, u'Cl': 1}","InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",0,"[2, 3]",[3.53],[O-]C(=O)/C=C/Cl,"[-1, 0]"
C06615,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 2, u'Cl': 1}","InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",0,"[2, 3]",[3.23],[O-]C(=O)/C=C\Cl,"[-1, 0]"
C06616,KEGG,"{u'e-': 392, u'H': 66, u'C': 36, u'O': 13, u'N': 1}","InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",5,"[61, 62, 63, 64, 65, 66]","[13.89, 13.31, 12.89, 12.42, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"[-4, -3, -2, -1, 0, 1]"
C06620,KEGG,"{u'e-': 274, u'C': 16, u'H': 20, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1",2,"[18, 19, 20, 21, 22]","[13.29, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](CC(=O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C06622,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1",2,"[20, 21, 22, 23, 24]","[13.01, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C06624,KEGG,"{u'e-': 242, u'H': 24, u'C': 22, u'O': 9, u'N': 2}","InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1",5,"[19, 20, 21, 22, 23, 24, 25]","[13.62, 12.39, 8.67, 7.85, 7.11, 1.56]",CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C06625,KEGG,"{u'e-': 444, u'C': 24, u'H': 35, u'O': 18, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.15, 5.6, 4.99, 4.37, 3.72, 3.1, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)N,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06626,KEGG,"{u'e-': 222, u'C': 20, u'Cl': 1, u'H': 13, u'O': 8, u'N': 1}","InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7-,20-/m0/s1",4,"[9, 10, 11, 12, 13, 14]","[13.56, 11.3, 8.81, 7.6, 2.64]",Cc1c2C[C@H]3C(=O)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12)[O-],"[-5, -4, -3, -2, -1, 0]"
C06627,KEGG,"{u'e-': 206, u'H': 14, u'C': 20, u'O': 8, u'N': 1}","InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1",4,"[10, 11, 12, 13, 14, 15]","[13.62, 11.31, 9.4, 8.07, 2.91]",Cc1c2C[C@H]3C(=O)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12)[O-],"[-5, -4, -3, -2, -1, 0]"
C06628,KEGG,"{u'e-': 198, u'H': 15, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)",6,"[9, 10, 11, 12, 13, 14, 15, 16, 17]","[13.91, 11.07, 10.21, 9.58, 8.98, 8.21, 6.78, 5.21]",Cc1c2cc3c(O)c(O)c(C(=O)N)c(O)c3c(O)c2c(O)c2c(O)cccc12,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C06629,KEGG,"{u'e-': 190, u'H': 15, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)",5,"[10, 11, 12, 13, 14, 15, 16, 17]","[10.84, 10.17, 9.55, 8.94, 8.24, 6.99, 5.45]",Cc1c2cc3cc(O)c(C(=O)N)c(O)c3c(O)c2c(O)c2c(O)cccc12,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C06630,KEGG,"{u'e-': 298, u'H': 50, u'C': 28, u'O': 10}","InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1",2,"[48, 49, 50]","[13.58, 12.88]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"[-2, -1, 0]"
C06633,KEGG,"{u'e-': 384, u'H': 66, u'C': 36, u'O': 12, u'N': 1}","InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1",4,"[62, 63, 64, 65, 66]","[13.89, 13.15, 12.58, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"[-3, -2, -1, 0, 1]"
C06634,KEGG,"{u'e-': 406, u'H': 66, u'C': 37, u'O': 14, u'N': 1}","InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1",5,"[61, 62, 63, 64, 65, 66]","[13.95, 13.33, 12.91, 12.44, 8.38]",CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"[-4, -3, -2, -1, 0, 1]"
C06635,KEGG,"{u'e-': 220, u'H': 38, u'C': 21, u'O': 7}","InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1",1,"[37, 38]",[13.45],CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"[-1, 0]"
C06636,KEGG,"{u'e-': 162, u'H': 10, u'C': 14, u'Cl': 4}","InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",0,[10],[],ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[0]
C06637,KEGG,"{u'e-': 144, u'H': 9, u'C': 14, u'Cl': 3}",InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H,0,[9],[],ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[0]
C06638,KEGG,"{u'e-': 146, u'H': 11, u'C': 14, u'Cl': 3}","InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2",0,[11],[],ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[0]
C06639,KEGG,"{u'e-': 138, u'H': 12, u'C': 14, u'O': 1, u'Cl': 2}","InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2",0,[12],[],OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[0]
C06640,KEGG,"{u'e-': 144, u'H': 9, u'C': 14, u'O': 2, u'Cl': 2}","InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)",0,"[9, 10]",[3.76],[O-]C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-1, 0]"
C06641,KEGG,"{u'e-': 122, u'H': 10, u'C': 13, u'Cl': 2}","InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2",0,[10],[],Clc1ccc(Cc2ccc(Cl)cc2)cc1,[0]
C06642,KEGG,"{u'e-': 128, u'H': 10, u'C': 14, u'Cl': 2}","InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2",0,[10],[],Clc1ccc(cc1)C(=C)c1ccc(Cl)cc1,[0]
C06643,KEGG,"{u'e-': 128, u'H': 8, u'C': 13, u'O': 1, u'Cl': 2}",InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,0,[8],[],Clc1ccc(cc1)C(=O)c1ccc(Cl)cc1,[0]
C06644,KEGG,"{u'e-': 176, u'H': 8, u'C': 14, u'O': 2, u'Cl': 4}","InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H",2,"[6, 7, 8]","[11.28, 7.85]",Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O,"[-2, -1, 0]"
C06645,KEGG,"{u'e-': 192, u'H': 7, u'C': 14, u'O': 4, u'Cl': 4}","InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/b6-5+,12-9+",1,"[6, 7, 8]","[9.46, 2.78]",[O-]C(=O)C(=O)C(Cl)C=CC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1,"[-2, -1, 0]"
C06646,KEGG,"{u'e-': 126, u'H': 4, u'C': 9, u'O': 2, u'Cl': 3}","InChI=1S/C9H5Cl3O2/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4H,(H,13,14)",0,"[4, 5]",[3.17],[O-]C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1,"[-1, 0]"
C06647,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 1, u'Cl': 1}","InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",0,[7],[],CC(=O)c1ccc(Cl)cc1,[0]
C06648,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 1, u'Cl': 1}",InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,0,[5],[],Clc1ccc(C=O)cc1,[0]
C06649,KEGG,"{u'e-': 196, u'H': 11, u'C': 14, u'O': 2, u'Cl': 5}","InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1",1,"[10, 11]",[12.66],O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,"[-1, 0]"
C06650,KEGG,"{u'e-': 194, u'H': 9, u'C': 14, u'O': 2, u'Cl': 5}","InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H",2,"[7, 8, 9]","[11.87, 8.08]",Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O,"[-2, -1, 0]"
C06651,KEGG,"{u'e-': 210, u'H': 8, u'C': 14, u'O': 4, u'Cl': 5}","InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/b6-5-,12-9+",2,"[6, 7, 8, 9]","[13.26, 9.41, 2.81]",[O-]C(=O)C(=O)C(Cl)C=CC(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,"[-3, -2, -1, 0]"
C06653,KEGG,"{u'e-': 392, u'H': 68, u'C': 37, u'O': 12, u'N': 1}","InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1",4,"[64, 65, 66, 67, 68]","[13.95, 13.19, 12.61, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"[-3, -2, -1, 0, 1]"
C06654,KEGG,"{u'e-': 208, u'H': 18, u'C': 20, u'O': 7, u'N': 2}","InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1",5,"[13, 14, 15, 16, 17, 18, 19]","[13.88, 11.45, 9.46, 8.63, 7.95, 1.81]",Cc1c2C[C@H]3[C@H]([NH3+])C(=O)[C-](C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12,"[-5, -4, -3, -2, -1, 0, 1]"
C06655,KEGG,"{u'e-': 132, u'H': 18, u'C': 9, u'O': 4, u'N': 4}","InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1",2,"[16, 17, 18, 19, 20]","[12.13, 10.23, 3.59, 1.72]",NC(=[NH2+])NCCC[C@H]([NH2+]CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06656,KEGG,"{u'e-': 122, u'H': 16, u'C': 9, u'O': 3, u'N': 4}","InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1",1,"[15, 16, 17]","[12.23, 3.6]",NC(=[NH2+])NCCC[C@H](N1CCC1=O)C(=O)[O-],"[-1, 0, 1]"
C06657,KEGG,"{u'e-': 130, u'H': 16, u'C': 9, u'O': 4, u'N': 4}","InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5?,7-/m0/s1",1,"[15, 16, 17]","[12.2, 3.43]",NC(=[NH2+])NCCC(O)[C@H](N1CCC1=O)C(=O)[O-],"[-1, 0, 1]"
C06658,KEGG,"{u'e-': 108, u'H': 14, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5?,7-/m0/s1",1,"[13, 14, 15]","[9.53, 3.49]",[NH3+]CCC(O)[C@H](N1CCC1=O)C(=O)[O-],"[-1, 0, 1]"
C06659,KEGG,"{u'e-': 106, u'H': 12, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1",1,"[11, 12, 13]","[9.83, 3.32]",[NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-],"[-1, 0, 1]"
C06660,KEGG,"{u'e-': 104, u'H': 10, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1",1,"[9, 10, 11]","[9.27, 3.2]",[NH3+]C/C=C/1\O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-],"[-1, 0, 1]"
C06661,KEGG,"{u'e-': 102, u'H': 6, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1",0,"[6, 7]",[3.18],[O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O/C/1=C\C=O,"[-1, 0]"
C06662,KEGG,"{u'e-': 104, u'H': 8, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1",0,"[8, 9]",[3.32],OC/C=C/1\O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-],"[-1, 0]"
C06663,KEGG,{},,0,[0],[],,[0]
C06664,KEGG,"{u'e-': 144, u'C': 11, u'H': 16, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1",1,"[15, 16, 17]","[9.65, 3.67]",C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC[NH3+],"[-1, 0, 1]"
C06665,KEGG,"{u'e-': 158, u'C': 12, u'H': 17, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1",1,"[16, 17, 18]","[11.8, 3.93]",C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC=[NH2+],"[-1, 0, 1]"
C06667,KEGG,"{u'e-': 218, u'H': 22, u'C': 16, u'O': 9, u'N': 4}","InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9+,10+,11+,12+,13+,14-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[13.89, 13.29, 8.69, 3.63, 2.55]",[NH3+][C@@H]([C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)N[C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C06668,KEGG,"{u'e-': 176, u'H': 23, u'C': 14, u'O': 6, u'N': 3}","InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11?,12?/m0/s1",1,"[22, 23, 24, 25]","[9.68, 4.05, 3.2]",CC(C)C([NH3+])C(=O)NC([C@@H](O)C[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-1, 0, 1, 2]"
C06669,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1",0,"[6, 7]",[3.85],[O-]C(=O)C1=CC[C@@H]2CC(=O)N12,"[-1, 0]"
C06670,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",0,"[3, 4]",[3.07],[O-]C(=O)c1c(Cl)cc(Cl)cc1,"[-1, 0]"
C06671,KEGG,"{u'e-': 486, u'C': 28, u'Cl': 2, u'H': 34, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22?,26-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.02, 5.32, 4.78, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1c(Cl)cc(Cl)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06672,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",1,"[6, 7, 8]","[10.14, 4.16]",COc1c(O)ccc(c1)C(=O)[O-],"[-2, -1, 0]"
C06673,KEGG,"{u'e-': 158, u'C': 13, u'H': 8, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+",0,"[8, 9]",[3.95],[O-]C(=O)c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-],"[-2, -1]"
C06674,KEGG,"{u'e-': 98, u'H': 5, u'C': 6, u'S': 1, u'O': 5}","InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",2,"[3, 4, 5]","[12.17, 8.75]",Oc1c(O)cc(cc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C06675,KEGG,"{u'e-': 114, u'H': 3, u'C': 6, u'S': 1, u'O': 7}","InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/b2-1-,4-3+",0,"[3, 4, 5]","[3.87, 3.16]",[O-]C(=O)/C=C\C(=C/C(=O)[O-])\S(=O)(=O)[O-],"[-3, -2, -1]"
C06676,KEGG,"{u'e-': 114, u'H': 4, u'C': 6, u'S': 1, u'O': 7}","InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)",0,"[4, 5]",[3.22],[O-]C(=O)CC1(OC(=O)C=C1)S(=O)(=O)[O-],"[-2, -1]"
C06677,KEGG,"{u'e-': 90, u'H': 7, u'C': 7, u'S': 1, u'O': 3}","InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",0,[7],[],Cc1ccc(cc1)S(=O)(=O)[O-],[-1]
C06678,KEGG,"{u'e-': 98, u'H': 7, u'C': 7, u'S': 1, u'O': 4}","InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)",0,[7],[],OCc1ccc(cc1)S(=O)(=O)[O-],[-1]
C06679,KEGG,"{u'e-': 96, u'H': 5, u'C': 7, u'S': 1, u'O': 4}","InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)",0,[5],[],[O-]S(=O)(=O)c1ccc(C=O)cc1,[-1]
C06680,KEGG,"{u'e-': 94, u'H': 4, u'C': 8, u'O': 5}","InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",1,"[3, 4, 5, 6]","[9.7, 5.6, 2.87]",Oc1cc(C(=O)[O-])c(cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C06681,KEGG,"{u'e-': 176, u'H': 17, u'C': 15, u'O': 5, u'N': 4}","InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1",1,"[16, 17, 18, 19]","[11.59, 6.82, 1.14]",CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(=O)N)C(=O)C(=C(C)C1=O)N,"[-2, -1, 0, 1]"
C06682,KEGG,"{u'e-': 54, u'H': 6, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)",1,"[5, 6, 7, 8]","[8.74, 2.57, 0.4]",[NH3+]C1CO[N-]C1=O,"[-1, 0, 1, 2]"
C06683,KEGG,"{u'e-': 286, u'C': 18, u'H': 17, u'O': 7, u'N': 8, u'S': 3}","InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1",3,"[14, 15, 16, 17, 18, 19, 20]","[11.83, 9.17, 7.6, 6.75, 3.65, 2.98]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nc(=O)c(=O)[nH]n1C)c1csc(N)n1,"[-4, -3, -2, -1, 0, 1, 2]"
C06684,KEGG,"{u'e-': 600, u'H': 90, u'C': 54, u'O': 18, u'N': 6}","InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1",0,"[90, 91, 92, 93, 94, 95, 96, 97, 98]","[4.38, 3.99, 3.7, 3.44, 3.15, 2.75, 0.65, 0.05]",CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C06685,KEGG,"{u'e-': 152, u'H': 23, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1",0,"[23, 24]",[3.55],C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1,"[0, 1]"
C06686,KEGG,"{u'e-': 184, u'H': 17, u'C': 17, u'O': 6, u'Cl': 1}","InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1",0,[17],[],COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,[0]
C06687,KEGG,"{u'e-': 168, u'C': 16, u'F': 1, u'H': 18, u'O': 3, u'N': 3}","InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",1,"[17, 18, 19]","[8.68, 5.77]",CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1,"[-1, 0, 1]"
C06688,KEGG,"{u'e-': 440, u'H': 58, u'C': 43, u'O': 12, u'N': 4}","InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",3,"[55, 56, 57, 58, 59, 60]","[10.35, 8.5, 7.6, 6.96, 1.22]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(C=NN1CC[NH+](C)CC1)c(O)c4c3C2=O,"[-3, -2, -1, 0, 1, 2]"
C06689,KEGG,"{u'e-': 760, u'C': 66, u'Cl': 2, u'H': 76, u'O': 24, u'N': 9}","InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44?,46+,47+,48?,49?,50-,51+,52+,53+,54-,56?,57+,65-,66-/m0/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[5.19, 4.38, 3.81, 3.43, 3.09, 2.74, 2.38, 1.93]",C[NH2+][C@H](CC(C)C)C(=O)NC1[C@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4C[C@](C)([NH3+])[C@H](O)[C@H](C)O4)c4cc(c3)[C@@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N[C@@H]1c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC(=O)[C@@H](NC1=O)[C@H](O)c1cc(Cl)c(O4)cc1)C(=O)[O-])cc2,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C06690,KEGG,"{u'e-': 596, u'H': 84, u'C': 59, u'O': 18, u'N': 2}","InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1",5,"[79, 80, 81, 82, 83, 84, 85, 86]","[13.68, 12.75, 11.84, 10.14, 9.07, 3.68, 2.88]",CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C1C)O2)C(=O)[O-])C(O)CC(=O)c1ccc(N)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C06691,KEGG,"{u'e-': 330, u'H': 24, u'C': 32, u'O': 14}","InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1",4,"[20, 21, 22, 23, 24, 25, 26]","[9.97, 9.31, 8.13, 7.42, 3.74, 3.13]",C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)c(cc(O)c1C2=O)c1cc(O)c2C(=O)C3=C([C@@H](C)O[C@H](CC(=O)[O-])C3)C(=O)c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C06692,KEGG,"{u'e-': 266, u'H': 25, u'C': 17, u'O': 13, u'N': 5}","InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5?,6?,7-,8?,9-,10+,11+,14+/m0/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[12.76, 11.41, 8.69, 6.95, 3.47, 2.41]",NC(=O)OCC(O)C(O)C([NH3+])C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C06693,KEGG,"{u'e-': 366, u'H': 61, u'C': 36, u'O': 11}","InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1",1,"[60, 61, 62]","[11.11, 4.24]",CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C,"[-2, -1, 0]"
C06694,KEGG,"{u'e-': 274, u'H': 47, u'C': 31, u'O': 5}","InChI=1S/C31H48O5/c1-17(2)9-8-10-20(28(35)36)26-21(19(4)32)16-31(7)23(26)15-25(34)27-29(5)13-12-24(33)18(3)22(29)11-14-30(27,31)6/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21?,22-,23-,24+,25+,27-,29-,30-,31-/m0/s1",0,"[47, 48]",[4.75],C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2/C(=C(\CCC=C(C)C)/C(=O)[O-])/C(C[C@]12C)C(=O)C,"[-1, 0]"
C06695,KEGG,"{u'e-': 46, u'H': 5, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)",0,"[5, 6, 7]","[3.94, 1.69]",O=C1NCCO1,"[0, 1, 2]"
C06696,KEGG,"{u'Pb': 1, u'e-': 82}",InChI=1S/Pb.2H,0,[0],[],[Pb],[0]
C06697,KEGG,"{u'e-': 60, u'H': 2, u'As': 1, u'O': 3}",InChI=1S/AsO3/c2-1(3)4/q-3,1,"[1, 2, 3]","[11.32, 6.84]",O[As](O)[O-],"[-2, -1, 0]"
C06701,KEGG,"{u'e-': 42, u'H': 2, u'O': 3, u'P': 1}","InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)",1,"[1, 2, 3]","[8.54, 2.07]",OP(=O)[O-],"[-2, -1, 0]"
C06702,KEGG,{},,0,[0],[],,[0]
C06704,KEGG,{},,0,[0],[],,[0]
C06705,KEGG,{},,0,[0],[],,[0]
C06706,KEGG,{},,0,[0],[],,[0]
C06707,KEGG,{},,0,[0],[],,[0]
C06710,KEGG,"{u'e-': 47, u'Ag': 1}",InChI=1S/Ag,0,[0],[],[Ag],[0]
C06711,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}","InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",1,"[9, 10]",[13.9],OC1c2ccccc2c2ccccc12,"[-1, 0]"
C06712,KEGG,"{u'e-': 94, u'H': 8, u'C': 13, u'O': 1}",InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,0,[8],[],O=C1c2ccccc2c2ccccc12,[0]
C06714,KEGG,"{u'e-': 484, u'C': 28, u'H': 41, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23?,27-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.14, 5.58, 4.94, 4.2, 3.66, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06715,KEGG,"{u'e-': 482, u'C': 28, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23?,27-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.12, 5.55, 4.92, 4.13, 3.62, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06717,KEGG,"{u'e-': 258, u'C': 17, u'H': 30, u'O': 12, u'N': 2, u'S': 1}","InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15?,17?/m0/s1",4,"[26, 27, 28, 29, 30, 31, 32]","[13.71, 13.0, 12.36, 10.09, 5.7, 3.44]",CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C06718,KEGG,"{u'e-': 272, u'C': 18, u'H': 30, u'O': 13, u'N': 2, u'S': 1}","InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16?,18?/m0/s1",4,"[26, 27, 28, 29, 30, 31, 32]","[13.8, 13.26, 12.82, 12.29, 5.57, 3.33]",CC(=O)N[C@@H](CSC=O)C(=O)N[C@H]1C(OC2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C06719,KEGG,"{u'e-': 68, u'H': 8, u'C': 6, u'O': 3}","InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2",0,"[8, 9]",[5.76],OC1CC(=O)CC(=O)C1,"[0, 1]"
C06720,KEGG,"{u'e-': 90, u'H': 9, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1",1,"[8, 9, 10]","[12.47, 3.68]",CC1=CC=C[C@@](O)([C@H]1O)C(=O)[O-],"[-2, -1, 0]"
C06721,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'S': 1, u'O': 2}","InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m1/s1",1,"[9, 10]",[13.1],O[C@@H]1C=Cc2c([C@@H]1O)c1ccccc1s2,"[-1, 0]"
C06722,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'S': 1, u'O': 2}","InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H",2,"[6, 7, 8]","[11.02, 8.06]",Oc1c(O)c2c(sc3c2cccc3)cc1,"[-2, -1, 0]"
C06723,KEGG,"{u'e-': 474, u'C': 28, u'H': 39, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/b7-5+/t16-,21-,22-,23?,27-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.16, 5.6, 4.96, 4.25, 3.68, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06725,KEGG,"{u'e-': 100, u'H': 9, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)",3,"[6, 7, 8, 9, 10]","[13.49, 11.41, 8.16, 0.74]",Cc1c(O)[nH]c2ccc(O)c(=O)c2c1,"[-3, -2, -1, 0, 1]"
C06726,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)",2,"[9, 10, 11, 12]","[13.2, 11.62, 2.16]",Cc1cc2c([nH]c1=O)C=CC(O)C2O,"[-2, -1, 0, 1]"
C06727,KEGG,"{u'e-': 76, u'H': 12, u'C': 8, u'O': 2}","InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1",1,"[11, 12]",[13.34],CCC1=CC=C[C@H](O)[C@@H]1O,"[-1, 0]"
C06728,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3",2,"[8, 9, 10]","[12.99, 9.56]",CCc1c(O)c(O)ccc1,"[-2, -1, 0]"
C06729,KEGG,"{u'e-': 90, u'H': 9, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)",1,"[8, 9, 10]","[12.49, 3.68]",CC1=CC(O)C(O)(C=C1)C(=O)[O-],"[-2, -1, 0]"
C06730,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",2,"[6, 7, 8]","[13.01, 9.55]",Cc1cc(O)c(O)cc1,"[-2, -1, 0]"
C06731,KEGG,"{u'e-': 90, u'H': 9, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)",1,"[8, 9, 10]","[12.37, 3.67]",CC1=CC=CC(O)C1(O)C(=O)[O-],"[-2, -1, 0]"
C06732,KEGG,"{u'e-': 106, u'H': 10, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-",1,"[9, 10, 11]","[7.49, 3.09]",[NH3+]C(=Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C06733,KEGG,"{u'e-': 230, u'H': 42, u'C': 30, u'O': 1}","InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+",0,[42],[],C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)/CO,[0]
C06734,KEGG,"{u'e-': 170, u'H': 30, u'C': 22, u'O': 1}","InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+",0,[30],[],C/C(=C\C=CC=O)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C06735,KEGG,"{u'e-': 32, u'H': 6, u'C': 2, u'O': 1, u'N': 1}","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2",1,"[5, 6]",[7.81],[NH3+]CC=O,"[0, 1]"
C06736,KEGG,"{u'e-': 516, u'C': 35, u'H': 56, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30?,34-/m1/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06737,KEGG,"{u'e-': 516, u'C': 35, u'H': 56, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30?,34-/m1/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06738,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-",1,"[6, 7, 8]","[9.51, 3.5]",Oc1ccc(C=CC(=O)[O-])cc1,"[-2, -1, 0]"
C06739,KEGG,"{u'e-': 172, u'H': 17, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1",2,"[15, 16, 17, 18]","[13.2, 12.2, 3.22]",OC[C@H]1O[C@@H](Oc2ccc(C=CC(=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C06740,KEGG,"{u'e-': 346, u'H': 41, u'C': 32, u'O': 14}","InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24?,25-,27+,29+,30+,31-,32-/m1/s1",2,"[39, 40, 41, 42]","[13.2, 12.21, 3.97]",CC1(C)O[C@H]2CC(=O)OC[C@]32[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cocc2)[C@]21O[C@@H]2C(=O)[O-],"[-3, -2, -1, 0]"
C06741,KEGG,{},,0,[0],[],,[0]
C06742,KEGG,"{u'e-': 122, u'H': 9, u'C': 12, u'S': 1, u'O': 3}","InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)",1,"[8, 9, 10]","[9.68, 0.88]",Oc1ccccc1c1ccccc1S(=O)[O-],"[-2, -1, 0]"
C06743,KEGG,{},,0,[0],[],,[0]
C06744,KEGG,{},,0,[0],[],,[0]
C06746,KEGG,"{u'e-': 88, u'H': 13, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)",0,"[13, 14, 15]","[6.94, 4.96]",CC(=O)NCCc1ccccc1,"[0, 1, 2]"
C06747,KEGG,"{u'e-': 90, u'C': 7, u'F': 1, u'H': 7, u'O': 2, u'S': 1}","InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2",0,[7],[],FS(=O)(=O)Cc1ccccc1,[0]
C06748,KEGG,"{u'e-': 34, u'H': 10, u'C': 3, u'N': 1}","InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",1,"[9, 10]",[10.43],CC(C)[NH3+],"[0, 1]"
C06749,KEGG,"{u'e-': 466, u'C': 28, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22?,26-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.14, 5.57, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C06751,KEGG,"{u'e-': 102, u'C': 8, u'H': 15, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1",1,"[14, 15, 16]","[9.14, 2.66]",CC(=CCSC[C@H]([NH3+])C(=O)[O-])C,"[-1, 0, 1]"
C06752,KEGG,"{u'e-': 50, u'H': 4, u'C': 2, u'Cl': 2}",InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,0,[4],[],ClCCCl,[0]
C06753,KEGG,"{u'e-': 42, u'H': 5, u'C': 2, u'O': 1, u'Cl': 1}","InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",0,[5],[],OCCCl,[0]
C06754,KEGG,"{u'e-': 40, u'H': 3, u'C': 2, u'O': 1, u'Cl': 1}","InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2",0,[3],[],ClCC=O,[0]
C06755,KEGG,"{u'e-': 48, u'H': 2, u'C': 2, u'O': 2, u'Cl': 1}","InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",0,"[2, 3]",[3.06],[O-]C(=O)CCl,"[-1, 0]"
C06756,KEGG,"{u'e-': 58, u'H': 10, u'C': 8}","InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",0,[10],[],Cc1ccc(C)cc1,[0]
C06757,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",0,[10],[],Cc1ccc(CO)cc1,[0]
C06758,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",0,[8],[],Cc1ccc(C=O)cc1,[0]
C06760,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+",1,"[6, 7, 8]","[11.77, 3.68]",CC(C=O)C=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C06761,KEGG,"{u'e-': 68, u'H': 7, u'C': 6, u'O': 3}","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+",0,"[7, 8]",[3.42],CCC=CC(=O)C(=O)[O-],"[-1, 0]"
C06762,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)",0,"[9, 10]",[3.26],CCC(O)CC(=O)C(=O)[O-],"[-1, 0]"
C06763,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[13.19, 12.34, 7.1]",OC[C@H]1[NH2+]C(O)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C06764,KEGG,"{u'e-': 432, u'H': 72, u'C': 44, u'O': 12}","InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-",0,[72],[],CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1,[0]
C06765,KEGG,"{u'e-': 844, u'C': 69, u'H': 104, u'O': 35, u'N': 4, u'P': 1}","InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53?,54?,55+,56?,57-,58-,62?,63?,64-,65?,66-,69+/m1/s1",1,"[103, 104, 105, 106, 107, 108, 109, 110, 111]","[10.19, 5.78, 5.19, 3.97, 3.5, 3.05, 2.49, 1.53]",C[C@H]1OC(OC2[C@H](O)[C@@H](NC(=O)C)C(OC3[C@@H](OP(=O)([O-])OC[C@@H](OC/C=C(\C)/CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)[O-])O[C@H](C(=O)[O-])[C@@](C)(O)[C@@H]3OC(=O)N)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)C1OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C06767,KEGG,"{u'e-': 298, u'H': 32, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;",0,"[32, 33, 34, 35, 36]","[4.94, 4.4, 3.99, 3.52]",CC1=C(CCC(=O)[O-])C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3C)CCC(=O)[O-])c(C=C)c1C,"[-2, -1, 0, 1, 2]"
C06769,KEGG,"{u'e-': 372, u'H': 39, u'C': 35, u'O': 11, u'N': 5}","InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1",7,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[13.73, 13.21, 12.65, 9.78, 9.26, 8.76, 7.29, 3.1]",C[C@@H]1OC(=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1c(O)c(O)ccc1)C(=O)[C@H]1N=C(O[C@@H]1C)c1c(O)c(O)ccc1)c1c(O)c(O)ccc1,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06770,KEGG,"{u'e-': 670, u'H': 86, u'C': 62, u'O': 16, u'N': 12}","InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)",1,"[85, 86, 87, 88, 89, 90, 91]","[7.45, 4.51, 3.52, 2.94, 1.19, 0.57]",CC(C)C1NC(=O)C(NC(=O)c2c3nc4c(oc3c(C)cc2)c(C)c(=O)c(N)c4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O,"[-1, 0, 1, 2, 3, 4, 5]"
C06771,KEGG,"{u'e-': 82, u'H': 16, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",1,"[15, 16]",[8.44],OCC[NH+](CCO)CCO,"[0, 1]"
C06772,KEGG,"{u'e-': 58, u'H': 12, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",1,"[11, 12]",[9.26],OCC[NH2+]CCO,"[0, 1]"
C06773,KEGG,"{u'e-': 248, u'H': 15, u'C': 24, u'O': 11}","InChI=1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/t18-,23-/m0/s1",6,"[9, 10, 11, 12, 13, 14, 15, 16]","[13.2, 11.62, 10.24, 8.99, 8.18, 7.26, 2.58]",Cc1cc2c(c(O)c1C(=O)[O-])c1c([C@H](O)[C@H]2O)c(O)c2C(=O)c3c(cc(O)cc3O)C(=O)c2c1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06774,KEGG,"{u'e-': 256, u'H': 17, u'C': 25, u'O': 11}","InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/t19-,23-/m0/s1",5,"[12, 13, 14, 15, 16, 17, 18]","[13.02, 11.53, 9.01, 8.21, 7.26, 2.58]",COc1c2C(=O)c3c(cc(O)cc3O)C(=O)c2c(O)c2c1[C@H](O)[C@@H](O)c1c2c(O)c(C(=O)[O-])c(C)c1,"[-6, -5, -4, -3, -2, -1, 0]"
C06775,KEGG,"{u'e-': 240, u'H': 14, u'C': 24, u'O': 10}","InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1",5,"[9, 10, 11, 12, 13, 14, 15]","[13.17, 11.8, 8.99, 7.83, 7.18, 2.58]",Cc1cc2c(c(O)c1C(=O)[O-])c1c(O)c3c(cc1[C@H](O)[C@H]2O)C(=O)c1c(cc([O-])cc1O)C3=O,"[-7, -6, -5, -4, -3, -2, -1]"
C06776,KEGG,"{u'e-': 278, u'H': 19, u'C': 27, u'O': 11, u'N': 1}","InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/t8?,22-,23-/m0/s1",5,"[14, 15, 16, 17, 18, 19, 20, 21]","[13.15, 9.31, 8.75, 7.95, 7.36, 6.77, 3.12]",CC(NC(=O)c1c([O-])c2c(cc1C)[C@H](O)[C@@H](O)c1cc3c(c(O)c21)C(=O)c1c(c(O)cc(O)c1)C3=O)C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06777,KEGG,"{u'e-': 286, u'H': 21, u'C': 28, u'O': 11, u'N': 1}","InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/t9?,23-,24-/m0/s1",4,"[17, 18, 19, 20, 21, 22, 23, 24]","[13.15, 9.09, 8.28, 7.7, 6.87, 3.13, 0.48]",COc1cc2c(c(O)c1)C(=O)c1c(c(O)c3c(c1)[C@H](O)[C@@H](O)c1c3c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1)C2=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06778,KEGG,"{u'e-': 286, u'H': 19, u'C': 27, u'O': 12, u'N': 1}","InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/t7?,20-,25-/m0/s1",6,"[13, 14, 15, 16, 17, 18, 19, 20, 21]","[13.45, 10.36, 9.25, 8.73, 8.14, 7.39, 6.76, 3.06]",CC(NC(=O)c1c([O-])c2c(cc1C)[C@H](O)[C@@H](O)c1c2c(O)c2C(=O)c3c(c(O)cc(O)c3)C(=O)c2c1O)C(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06779,KEGG,"{u'e-': 294, u'H': 21, u'C': 28, u'O': 12, u'N': 1}","InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,25-/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.02, 9.3, 8.77, 8.18, 7.4, 6.78, 3.06]",COc1c2C(=O)c3c(cc(O)cc3O)C(=O)c2c(O)c2c1[C@H](O)[C@@H](O)c1c2c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06780,KEGG,"{u'e-': 294, u'H': 21, u'C': 28, u'O': 12, u'N': 1}","InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,26-/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.2, 10.3, 9.03, 8.38, 7.84, 6.87, 3.06]",COc1cc2c(c(O)c1)C(=O)c1c(O)c3c(c(O)c1C2=O)c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O)[C@H]3O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06781,KEGG,"{u'e-': 302, u'H': 23, u'C': 29, u'O': 12, u'N': 1}","InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9?,22-,26-/m0/s1",4,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.02, 9.1, 8.41, 7.87, 6.9, 3.06, 0.44]",COc1cc2c(c(O)c1)C(=O)c1c(OC)c3c(c(O)c1C2=O)c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1[O-])[C@H](O)[C@H]3O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06782,KEGG,"{u'e-': 450, u'H': 43, u'C': 40, u'O': 19, u'N': 2}","InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11?,12-,17-,25+,27+,32+,33-,34-,35+,36?,39?,40+/m1/s1",6,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[12.38, 10.32, 9.24, 8.76, 8.29, 7.81, 6.85, 2.76]",C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3c(c(O)c4C(=O)c5c(c(O)cc(OC)c5)C(=O)c4c3O)c3c2cc(C)c(C(=O)NC(C)C(=O)[O-])c3[O-])[C@H](O)C1OC1OC[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06783,KEGG,"{u'e-': 372, u'H': 35, u'C': 35, u'O': 14, u'N': 2}","InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11?,12-,24+,27+,30+,31-,32+,35+/m1/s1",6,"[29, 30, 31, 32, 33, 34, 35, 36, 37]","[13.42, 12.36, 9.32, 8.79, 8.21, 7.66, 6.85, 2.82]",C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4c(c(O)c3c3c2cc(C)c(C(=O)NC(C)C(=O)[O-])c3[O-])C(=O)c2c(c(O)cc(OC)c2)C4=O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06784,KEGG,"{u'e-': 442, u'H': 43, u'C': 40, u'O': 18, u'N': 2}","InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12?,13-,20-,26+,29+,30+,33-,34-,35+,36?,39?,40+/m1/s1",6,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[12.68, 12.08, 9.29, 8.76, 8.2, 7.66, 6.85, 2.82]",C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4c(c(O)c3c3c2cc(C)c(C(=O)NC(C)C(=O)[O-])c3[O-])C(=O)c2c(c(O)cc(OC)c2)C4=O)[C@H](O)C1OC1OC[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06785,KEGG,"{u'e-': 364, u'H': 33, u'C': 34, u'O': 14, u'N': 2}","InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1",6,"[27, 28, 29, 30, 31, 32, 33, 34, 35]","[13.42, 12.36, 9.28, 8.75, 8.2, 7.66, 6.85, 2.82]",COc1cc2c(c(O)c1)C(=O)c1c(c(O)c3c(c1)[C@H](O)[C@@H](O[C@@H]1O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]1O)c1c3c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1)C2=O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06786,KEGG,"{u'e-': 434, u'H': 41, u'C': 39, u'O': 18, u'N': 2}","InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35?,38?,39+/m1/s1",6,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[12.68, 12.08, 9.24, 8.71, 8.18, 7.65, 6.85, 2.82]",COc1cc2c(c(O)c1)C(=O)c1c(c(O)c3c(c1)[C@H](O)[C@@H](O[C@@H]1O[C@H](C)[C@H]([NH3+])C(OC4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)c1c3c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1)C2=O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C06787,KEGG,"{u'e-': 364, u'H': 31, u'C': 34, u'O': 15, u'N': 1}","InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1",5,"[26, 27, 28, 29, 30, 31, 32, 33]","[13.27, 12.22, 9.08, 8.27, 7.68, 6.85, 3.12]",COc1cc2c(c(O)c1)C(=O)c1c(c(O)c3c(c1)[C@H](O)[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)c1c3c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1)C2=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C06788,KEGG,"{u'e-': 434, u'H': 39, u'C': 39, u'O': 19, u'N': 1}","InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35?,38?,39+/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[13.93, 12.61, 12.02, 9.08, 8.27, 7.68, 6.85, 3.12]",COc1cc2c(c(O)c1)C(=O)c1c(c(O)c3c(c1)[C@H](O)[C@@H](O[C@@H]1O[C@H](C)[C@H](O)C(OC4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)c1c3c([O-])c(C(=O)NC(C)C(=O)[O-])c(C)c1)C2=O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C06789,KEGG,"{u'e-': 80, u'C': 2, u'Cl': 4}",InChI=1S/C2Cl4/c3-1(4)2(5)6,0,[0],[],ClC(=C(Cl)Cl)Cl,[0]
C06790,KEGG,"{u'e-': 64, u'H': 1, u'C': 2, u'Cl': 3}",InChI=1S/C2HCl3/c3-1-2(4)5/h1H,0,[1],[],ClC=C(Cl)Cl,[0]
C06791,KEGG,"{u'e-': 48, u'H': 2, u'C': 2, u'Cl': 2}",InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+,0,[2],[],Cl/C=C/Cl,[0]
C06792,KEGG,"{u'e-': 48, u'H': 2, u'C': 2, u'Cl': 2}",InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-,0,[2],[],Cl/C=C\Cl,[0]
C06793,KEGG,"{u'e-': 32, u'H': 3, u'C': 2, u'Cl': 1}","InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",0,[3],[],ClC=C,[0]
C06799,KEGG,"{u'e-': 232, u'H': 20, u'C': 22, u'O': 10}","InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,21+,22+/m0/s1",3,"[17, 18, 19, 20]","[12.2, 10.15, 8.08]",C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O,"[-3, -2, -1, 0]"
C06800,KEGG,"{u'e-': 162, u'H': 12, u'C': 17, u'O': 6}","InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3",0,[12],[],COc1cc2c(C3C=COC3O2)c2c1c1c(C(=O)CC1)c(=O)o2,[0]
C06801,KEGG,"{u'e-': 246, u'H': 20, u'C': 23, u'O': 11}","InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[12.95, 12.4, 11.24, 9.84, 7.72]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1OC)C(=O)[C@@]1(O)[C@H](O)C(=CC(=O)[C@@]1(O)C3=O)OC,"[-5, -4, -3, -2, -1, 0]"
C06802,KEGG,"{u'e-': 344, u'H': 44, u'C': 25, u'O': 18, u'N': 1}","InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1",7,"[37, 38, 39, 40, 41, 42, 43, 44]","[13.87, 13.29, 12.87, 12.45, 12.01, 11.23, 7.03]",C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C06803,KEGG,"{u'e-': 182, u'H': 29, u'C': 18, u'O': 4, u'N': 2}","InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)",1,"[28, 29, 30, 31]","[9.57, 5.15, 1.56]",CCCC(=O)Nc1cc(C(=O)C)c(OCC(O)C[NH2+]C(C)C)cc1,"[0, 1, 2, 3]"
C06804,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",1,"[8, 9, 10, 11]","[10.2, 5.44, 1.52]",CC(=O)Nc1ccc(O)cc1,"[-1, 0, 1, 2]"
C06805,KEGG,"{u'e-': 114, u'C': 4, u'H': 5, u'O': 3, u'N': 4, u'S': 2}","InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",1,"[4, 5, 6]","[7.36, 3.54]",CC(=O)Nc1nnc(s1)S(=O)(=O)[NH-],"[-2, -1, 0]"
C06806,KEGG,"{u'e-': 172, u'C': 15, u'H': 19, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)",1,"[18, 19, 20]","[9.65, 2.25]",CC(=O)c1ccc(cc1)S(=O)(=O)[N-]C(=O)NC1CCCCC1,"[-2, -1, 0]"
C06807,KEGG,"{u'e-': 220, u'C': 23, u'H': 30, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3",1,"[29, 30, 31]","[8.07, 2.12]",CC(=O)c1cc2c(cc1)N(CCCN1CC[NH+](CCO)CC1)c1ccccc1S2,"[0, 1, 2]"
C06808,KEGG,"{u'e-': 40, u'H': 4, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",1,"[3, 4, 5, 6]","[13.89, 5.38, 0.78]",CC(=NO)[O-],"[-2, -1, 0, 1]"
C06809,KEGG,"{u'e-': 86, u'C': 5, u'H': 8, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)",1,"[7, 8, 9, 10, 11]","[10.09, 6.05, 3.85, 1.04]",CC(=O)NC(CS)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06810,KEGG,"{u'e-': 118, u'H': 11, u'C': 8, u'O': 3, u'N': 5}","InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",0,"[11, 12, 13, 14]","[6.11, 4.97, 0.24]",Nc1nc2c(ncn2COCCO)c(=O)[nH]1,"[0, 1, 2, 3]"
C06812,KEGG,"{u'e-': 220, u'C': 18, u'H': 35, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1",3,"[32, 33, 34, 35, 36, 37]","[13.39, 12.5, 8.41, 3.24, 0.75]",CCC[C@@H]1C[C@H]([NH+](C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3]"
C06813,KEGG,"{u'e-': 64, u'H': 5, u'C': 6, u'O': 2, u'N': 1}",InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,0,[5],[],O=N(=O)c1ccccc1,[0]
C06814,KEGG,"{u'e-': 120, u'H': 9, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1",2,"[7, 8, 9, 10, 11]","[13.45, 12.34, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H](O)C=O,"[-4, -3, -2, -1, 0]"
C06817,KEGG,"{u'e-': 160, u'H': 13, u'C': 17, u'N': 4, u'Cl': 1}","InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",0,"[13, 14, 15]","[5.08, 1.79]",Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)n12,"[0, 1, 2]"
C06818,KEGG,"{u'e-': 84, u'H': 18, u'C': 10, u'N': 1}","InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",1,"[17, 18]",[10.71],[NH3+]C12CC3CC(CC(C3)C1)C2,"[0, 1]"
C06819,KEGG,"{u'e-': 114, u'C': 5, u'H': 15, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)",2,"[13, 14, 15, 16, 17]","[11.01, 8.95, 6.83, 2.06]",[NH3+]CCC[NH2+]CCSP(=O)([O-])[O-],"[-2, -1, 0, 1, 2]"
C06820,KEGG,"{u'e-': 314, u'H': 47, u'C': 22, u'O': 13, u'N': 5}","InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1",6,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[12.91, 12.23, 10.02, 9.43, 8.93, 8.43, 3.86, 1.79]",[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C06821,KEGG,"{u'e-': 118, u'C': 6, u'Cl': 1, u'H': 8, u'O': 1, u'N': 7}","InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)",0,"[8, 9, 10]","[3.34, 0.19]",NC(=N)NC(=O)c1c(N)nc(N)c(Cl)n1,"[0, 1, 2]"
C06823,KEGG,"{u'e-': 316, u'C': 25, u'I': 2, u'H': 30, u'O': 3, u'N': 1}","InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",1,"[29, 30]",[8.47],CCCCc1c(C(=O)c2cc(I)c(OCC[NH+](CC)CC)c(I)c2)c2ccccc2o1,"[0, 1]"
C06824,KEGG,"{u'e-': 150, u'H': 24, u'C': 20, u'N': 1}","InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",1,"[23, 24]",[9.76],C[NH+](C)CCC=C1c2ccccc2CCc2ccccc12,"[0, 1]"
C06825,KEGG,"{u'e-': 216, u'C': 20, u'Cl': 1, u'H': 26, u'O': 5, u'N': 2}","InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3",1,"[25, 26]",[9.45],CCOC(=O)C1=C(COCC[NH3+])N=C(C)C(C1c1ccccc1Cl)C(=O)OC,"[0, 1]"
C06827,KEGG,"{u'e-': 192, u'C': 16, u'H': 19, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1",2,"[17, 18, 19, 20, 21]","[9.55, 8.56, 3.63, 2.66]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06830,KEGG,"{u'e-': 156, u'H': 32, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;",0,[32],[],CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C,[1]
C06831,KEGG,"{u'e-': 118, u'H': 10, u'C': 14, u'O': 3}","InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2",2,"[8, 9, 10]","[9.12, 8.47]",Oc1cccc2c1C(=O)c1c(C2)cccc1O,"[-2, -1, 0]"
C06832,KEGG,"{u'e-': 244, u'C': 28, u'F': 1, u'H': 33, u'O': 1, u'N': 4}","InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",2,"[31, 32, 33, 34]","[9.21, 8.32, 0.1]",COc1ccc(CC[NH+]2CCC(CC2)[NH+]=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)cc1,"[0, 1, 2, 3]"
C06834,KEGG,"{u'e-': 296, u'C': 33, u'F': 1, u'H': 34, u'O': 5, u'N': 2}","InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",0,"[34, 35, 36, 37]","[5.27, 4.3, 0.76]",CC(C)c1c(C(=O)Nc2ccccc2)c(c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1ccc(F)cc1)c1ccccc1,"[-1, 0, 1, 2]"
C06835,KEGG,"{u'e-': 192, u'H': 18, u'C': 22, u'O': 3, u'Cl': 1}","InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-",0,"[18, 19]",[5.73],Clc1ccc(cc1)[C@H]1CC[C@@H](CC1)[C-]1C(=O)C(=O)c2ccccc2C1=O,"[-1, 0]"
C06837,KEGG,"{u'e-': 142, u'C': 9, u'H': 7, u'O': 2, u'N': 7, u'S': 1}","InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",1,"[6, 7, 8]","[9.84, 3.92]",Cn1cnc(c1Sc1c2nc[nH]c2ncn1)N(=O)=O,"[-1, 0, 1]"
C06838,KEGG,"{u'e-': 410, u'H': 74, u'C': 38, u'O': 12, u'N': 2}","InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.95, 13.33, 12.9, 12.43, 9.57, 8.91]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,"[-4, -3, -2, -1, 0, 1, 2]"
C06839,KEGG,"{u'e-': 242, u'C': 20, u'H': 22, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12+,13-,16+/m0/s1",0,"[22, 23, 24, 25, 26, 27]","[5.51, 4.58, 3.66, 3.07, 2.45]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C06840,KEGG,"{u'e-': 226, u'C': 13, u'H': 15, u'O': 8, u'N': 5, u'S': 2}","InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1",1,"[14, 15, 16, 17, 18]","[9.16, 6.82, 3.53, 2.85]",C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],"[-3, -2, -1, 0, 1]"
C06842,KEGG,"{u'e-': 218, u'H': 29, u'C': 22, u'O': 5, u'Cl': 1}","InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",2,"[27, 28, 29]","[13.6, 12.43]",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"[-2, -1, 0]"
C06843,KEGG,"{u'e-': 226, u'H': 27, u'C': 24, u'O': 5, u'N': 2}","InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1",0,"[27, 28, 29]","[5.36, 3.53]",CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O,"[-1, 0, 1]"
C06846,KEGG,"{u'e-': 166, u'H': 26, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1",1,"[25, 26]",[9.54],C[NH+]1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1,"[0, 1]"
C06847,KEGG,"{u'e-': 200, u'H': 35, u'C': 24, u'O': 1, u'N': 2}","InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3",1,"[34, 35, 36]","[9.16, 0.88]",CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1,"[0, 1, 2]"
C06848,KEGG,"{u'e-': 210, u'H': 29, u'C': 22, u'O': 5, u'F': 1}","InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",2,"[27, 28, 29]","[13.48, 12.42]",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"[-2, -1, 0]"
C06849,KEGG,"{u'e-': 168, u'H': 30, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3",1,"[29, 30]",[9.67],CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1,"[0, 1]"
C06850,KEGG,"{u'e-': 88, u'H': 17, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1",1,"[16, 17]",[11.79],CC(C[N+](C)(C)C)OC(=O)N,"[0, 1]"
C06852,KEGG,"{u'e-': 178, u'H': 32, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",1,"[31, 32]",[9.67],CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,"[0, 1]"
C06853,KEGG,"{u'e-': 246, u'H': 32, u'C': 28, u'O': 5, u'N': 1}","InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3",1,"[31, 32]",[9.59],Cc1ccc(cc1)C(=O)Oc1c(OC(=O)c2ccc(C)cc2)cc(cc1)C(O)C[NH2+]C(C)(C)C,"[0, 1]"
C06854,KEGG,"{u'e-': 748, u'C': 55, u'H': 84, u'O': 21, u'N': 17, u'S': 3}","InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41?,42-,43?,53?,54?/m0/s1",1,"[83, 84, 85, 86, 87, 88, 89, 90, 91]","[7.82, 5.64, 5.0, 4.54, 4.09, 3.58, 3.1, 2.58]",C[C@@H](O)[C@H]([NH+]=C([O-])[C@@H](C)[C@H](O)[C@@H](C)[NH+]=C([O-])[C@@H](N=C([O-])c1c(C)c(N)nc(n1)[C@H](CC(=[NH2+])[O-])NC[C@H]([NH3+])C(=O)N)C(OC1O[C@@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)c1nc(cs1)C(=[NH+]CCC[S+](C)C)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C06855,KEGG,"{u'e-': 124, u'H': 17, u'C': 11, u'Br': 1, u'N': 1}","InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1",0,[17],[],CC[N+](C)(C)Cc1ccccc1Br,[1]
C06856,KEGG,"{u'e-': 342, u'C': 32, u'H': 41, u'O': 5, u'N': 5, u'Br': 1}","InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31?,32+/m1/s1",1,"[40, 41, 42, 43]","[9.71, 7.0, 4.25]",CC(C)C[C@@H]1N2C(=O)C(NC(=O)[C@H]3C[NH+](C)[C@@H]4Cc5c(Br)[nH]c6cccc(c56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C,"[0, 1, 2, 3]"
C06857,KEGG,"{u'e-': 164, u'H': 20, u'C': 16, u'Br': 1, u'N': 2}","InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",1,"[19, 20, 21]","[9.48, 3.57]",C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1,"[0, 1, 2]"
C06860,KEGG,"{u'e-': 128, u'C': 13, u'Cl': 1, u'H': 19, u'O': 1, u'N': 1}","InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",1,"[18, 19]",[8.22],CC([NH2+]C(C)(C)C)C(=O)c1cc(Cl)ccc1,"[0, 1]"
C06861,KEGG,"{u'e-': 208, u'H': 32, u'C': 21, u'O': 2, u'N': 5}","InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2",1,"[31, 32, 33]","[7.62, 2.06]",O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1,"[0, 1, 2]"
C06862,KEGG,"{u'e-': 130, u'H': 14, u'C': 6, u'S': 2, u'O': 6}","InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",0,[14],[],CS(=O)(=O)OCCCCOS(=O)(=O)C,[0]
C06863,KEGG,"{u'e-': 178, u'H': 30, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1",3,"[27, 28, 29, 30]","[13.73, 10.7, 9.86]",Oc1cc2c(C[C@H]3[NH+](CC4CCC4)CC[C@]42CCCC[C@@]34O)cc1,"[-2, -1, 0, 1]"
C06865,KEGG,"{u'e-': 1834, u'C': 145, u'H': 236, u'O': 48, u'N': 44, u'S': 2}","InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)",1,"[235, 236, 237, 238, 239, 240, 241, 242, 243]","[11.84, 4.1, 3.72, 3.46, 3.23, 3.0, 2.73, 2.36]",CC(C)CC(N=C(O)C(CCCC[NH3+])N=C(O)C(Cc1cnc[nH]1)N=C([O-])C(CC(C)C)N=C([O-])C(CCC(=O)[O-])N=C([O-])C(CCC(=[NH2+])[O-])N=C(O)C(CO)[NH+]=C([O-])C(CC(C)C)[NH+]=C([O-])C(CCCC[NH3+])[NH+]=C([O-])C[NH+]=C([O-])C(CC(C)C)N=C(O)C(N=C(O)C1CSSCC([NH3+])C(=[NH+]C(CO)C(=NC(CC(=O)N)C(=NC(CC(C)C)C(=NC(CO)C(=NC(C(C)O)C(=N1)O)O)O)O)O)[O-])C(C)C)C(=NC(CCC(=[NH2+])[O-])C(=NC(C(C)O)C(=NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=[NH+]C(CCCNC(=[NH2+])N)C(=NC(C(C)O)C(=NC(CC(=[NH2+])[O-])C(=NC(C(C)O)C(=NCC(=NC(CO)C(=NCC(=NC(C(C)O)C(=O)N1CCCC1C(=O)N)[O-])O)O)O)O)O)[O-])[O-])O)[O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C06866,KEGG,"{u'e-': 166, u'H': 27, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",1,"[26, 27, 28, 29]","[9.94, 6.11, 3.96]",COc1c(O)ccc(CNC(=O)CCCC/C=C/C(C)C)c1,"[-1, 0, 1, 2]"
C06868,KEGG,"{u'e-': 124, u'H': 12, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",0,"[12, 13, 14]","[5.37, 3.91]",NC(=O)N1c2ccccc2C=Cc2ccccc12,"[0, 1, 2]"
C06869,KEGG,"{u'e-': 198, u'C': 17, u'H': 16, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1",0,"[16, 17, 18, 19, 20]","[4.28, 3.55, 2.95, 0.12]",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06870,KEGG,"{u'e-': 120, u'H': 13, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1",2,"[11, 12, 13, 14, 15, 16]","[12.74, 9.29, 5.66, 3.91, 2.35]",CC(Cc1cc(O)c(O)cc1)(NN)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C06871,KEGG,"{u'e-': 154, u'C': 16, u'Cl': 1, u'H': 20, u'O': 1, u'N': 2}","InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3",1,"[19, 20, 21]","[8.87, 3.31]",C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1,"[0, 1, 2]"
C06872,KEGG,"{u'e-': 202, u'H': 35, u'C': 21, u'O': 5}","InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1",0,"[35, 36]",[4.36],CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C06873,KEGG,"{u'e-': 110, u'C': 5, u'Cl': 2, u'H': 9, u'O': 2, u'N': 3}","InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",0,"[9, 10]",[3.77],ClCCNC(=O)N(CCCl)N=O,"[0, 1]"
C06874,KEGG,"{u'e-': 158, u'H': 25, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)",1,"[24, 25, 26, 27]","[9.76, 5.18, 0.87]",CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCC(=O)N2,"[0, 1, 2, 3]"
C06875,KEGG,"{u'e-': 216, u'H': 27, u'C': 24, u'O': 4, u'N': 2}","InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",1,"[26, 27]",[8.74],COc1ccccc1OCC[NH2+]CC(O)COc1cccc2c1c1c([nH]2)cccc1,"[0, 1]"
C06876,KEGG,"{u'e-': 56, u'H': 5, u'C': 6, u'O': 1, u'N': 1}",InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H,0,"[5, 6]",[1.61],O=Nc1ccccc1,"[0, 1]"
C06877,KEGG,"{u'e-': 190, u'C': 15, u'Cl': 1, u'H': 14, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1",2,"[12, 13, 14, 15, 16]","[12.79, 8.63, 3.7, 2.49]",[NH3+][C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])Cl)c1ccccc1,"[-2, -1, 0, 1, 2]"
C06878,KEGG,"{u'e-': 190, u'C': 16, u'H': 17, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1",3,"[14, 15, 16, 17, 18, 19]","[12.83, 9.55, 8.56, 3.81, 2.66]",CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])c1ccc(O)cc1)C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C06879,KEGG,"{u'e-': 240, u'C': 18, u'H': 17, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1",2,"[15, 16, 17, 18, 19]","[13.82, 12.77, 3.54, 2.83]",Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C06880,KEGG,"{u'e-': 234, u'C': 14, u'H': 13, u'O': 4, u'N': 8, u'S': 3}","InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1",1,"[12, 13, 14, 15, 16]","[12.83, 3.59, 2.86, 0.35]",Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn2cnnn2)C3=O)C(=O)[O-])s1,"[-2, -1, 0, 1, 2]"
C06881,KEGG,"{u'e-': 234, u'C': 16, u'H': 13, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[11.82, 9.16, 6.82, 3.87, 3.33, 2.8]",Nc1nc(cs1)C(=NOCC(=O)[O-])C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C=C,"[-4, -3, -2, -1, 0, 1, 2]"
C06882,KEGG,"{u'e-': 280, u'C': 18, u'H': 16, u'O': 8, u'N': 6, u'S': 3}","InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1",2,"[14, 15, 16, 17, 18]","[13.82, 12.77, 3.4, 2.75]",O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1CS(=O)(=O)[O-])c1ccccc1,"[-4, -3, -2, -1, 0]"
C06883,KEGG,"{u'e-': 336, u'C': 25, u'H': 26, u'O': 8, u'N': 9, u'S': 2}","InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1",2,"[24, 25, 26, 27, 28, 29]","[12.83, 9.5, 3.59, 2.99, 2.37]",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc2nnnn2C)c2ccc(O)cc2)C(=O)C1=O,"[-3, -2, -1, 0, 1, 2]"
C06884,KEGG,"{u'e-': 270, u'C': 20, u'H': 20, u'O': 6, u'N': 7, u'S': 2}","InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1",2,"[18, 19, 20, 21, 22, 23, 24]","[12.83, 9.46, 5.03, 3.24, 2.54, 0.21]",[NH3+]Cc1ccccc1CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1CC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C06885,KEGG,"{u'e-': 236, u'C': 16, u'H': 16, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1",2,"[14, 15, 16, 17, 18, 19]","[11.82, 9.16, 6.82, 3.67, 2.98]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C06886,KEGG,"{u'e-': 296, u'C': 17, u'H': 15, u'O': 8, u'N': 7, u'S': 4}","InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1",1,"[14, 15, 16, 17, 18]","[11.31, 4.02, 3.39, 2.77]",CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C,"[-3, -2, -1, 0, 1]"
C06887,KEGG,"{u'e-': 222, u'C': 16, u'H': 16, u'O': 7, u'N': 3, u'S': 2}","InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1",1,"[15, 16, 17, 18]","[11.0, 4.69, 3.5]",CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N,"[-2, -1, 0, 1]"
C06888,KEGG,"{u'e-': 204, u'C': 18, u'H': 19, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1",3,"[16, 17, 18, 19, 20, 21]","[12.82, 9.55, 8.56, 3.89, 2.64]",CC=CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])c1ccc(O)cc1)C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C06889,KEGG,"{u'e-': 284, u'C': 22, u'H': 21, u'O': 7, u'N': 6, u'S': 2}","InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[11.82, 9.16, 6.82, 3.67, 3.15, 2.62]",CC(C)(ON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]1ccccc1)c1csc(N)n1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C06890,KEGG,"{u'e-': 198, u'C': 13, u'H': 12, u'O': 5, u'N': 5, u'S': 2}","InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1",2,"[10, 11, 12, 13, 14, 15]","[11.84, 9.16, 6.82, 3.68, 3.0]",CON=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)[O-])c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C06891,KEGG,"{u'e-': 84, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1",3,"[5, 6, 7, 8]","[13.91, 12.46, 8.05]",OC1C[C@@H](O)C(=O)[C@@H](O)C1=O,"[-3, -2, -1, 0]"
C06892,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1",2,"[7, 8, 9, 10]","[13.97, 12.12, 3.82]",OCC(=O)[C@@H](O)[C@H](O)CC(=O)[O-],"[-3, -2, -1, 0]"
C06893,KEGG,"{u'e-': 134, u'H': 8, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1",1,"[7, 8, 9, 10, 11]","[12.33, 6.31, 3.88, 1.18]",O[C@H](CC(=O)[O-])[C@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C06894,KEGG,"{u'e-': 220, u'C': 16, u'H': 15, u'O': 8, u'N': 4, u'S': 1}","InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1",2,"[13, 14, 15, 16, 17]","[11.9, 11.08, 3.45, 2.77]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)c1ccco1,"[-3, -2, -1, 0, 1]"
C06895,KEGG,"{u'e-': 182, u'C': 16, u'H': 17, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",2,"[15, 16, 17, 18, 19]","[12.83, 8.63, 3.84, 2.81]",CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06896,KEGG,"{u'e-': 220, u'C': 17, u'H': 16, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1",1,"[15, 16, 17, 18, 19]","[12.82, 5.17, 4.27, 3.44]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06897,KEGG,"{u'e-': 184, u'C': 16, u'H': 19, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",2,"[17, 18, 19, 20, 21]","[12.83, 8.77, 3.87, 2.94]",CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])C1=CCC=CC1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C06899,KEGG,"{u'e-': 82, u'H': 3, u'C': 2, u'O': 2, u'Cl': 3}","InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",2,"[1, 2, 3]","[11.47, 9.51]",OC(O)C(Cl)(Cl)Cl,"[-2, -1, 0]"
C06900,KEGG,"{u'e-': 160, u'C': 14, u'Cl': 2, u'H': 18, u'O': 2, u'N': 1}","InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",0,"[18, 19, 20]","[4.46, 1.72]",[O-]C(=O)CCCc1ccc(cc1)N(CCCl)CCCl,"[-1, 0, 1]"
C06902,KEGG,"{u'e-': 266, u'H': 34, u'C': 22, u'N': 10, u'Cl': 2}","InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",4,"[30, 31, 32, 33, 34]","[10.52, 9.92, 8.22, 7.63]",Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1,"[0, 1, 2, 3, 4]"
C06905,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'N': 2, u'Cl': 1}","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",1,"[19, 20, 21]","[9.47, 3.57]",C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,"[0, 1, 2]"
C06906,KEGG,"{u'e-': 168, u'C': 17, u'Cl': 1, u'H': 20, u'N': 2, u'S': 1}","InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",1,"[19, 20]",[9.2],C[NH+](C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2,"[0, 1]"
C06909,KEGG,"{u'e-': 146, u'C': 8, u'H': 13, u'O': 6, u'N': 3, u'P': 1}","InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)",1,"[12, 13, 14, 15, 16]","[7.99, 6.12, 3.76, 1.35]",Nc1nc(=O)n(CC(CO)OCP(=O)(O)[O-])cc1,"[-2, -1, 0, 1, 2]"
C06910,KEGG,"{u'e-': 246, u'C': 23, u'F': 1, u'H': 30, u'Cl': 1, u'O': 4, u'N': 3}","InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)",2,"[28, 29, 30, 31, 32]","[8.82, 7.66, 2.72, 1.04]",COC1C[NH+](CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC,"[-1, 0, 1, 2, 3]"
C06911,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2,0,[0],[],[Cl-],[-1]
C06912,KEGG,"{u'e-': 408, u'H': 70, u'C': 38, u'O': 13, u'N': 1}","InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",4,"[66, 67, 68, 69, 70]","[13.41, 12.94, 12.46, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,"[-3, -2, -1, 0, 1]"
C06913,KEGG,"{u'e-': 184, u'C': 21, u'Cl': 1, u'H': 27, u'O': 1, u'N': 1}","InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1",1,"[26, 27]",[9.55],C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,"[0, 1]"
C06914,KEGG,"{u'e-': 228, u'C': 18, u'Cl': 1, u'H': 34, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14?,15+,16+,18+/m0/s1",3,"[31, 32, 33, 34, 35, 36]","[13.41, 12.5, 7.98, 3.13, 0.82]",CCC[C@@H]1C[C@H]([NH+](C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)C1O,"[-2, -1, 0, 1, 2, 3]"
C06915,KEGG,"{u'e-': 246, u'H': 23, u'C': 27, u'N': 4, u'Cl': 2}","InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+",1,"[22, 23, 24]","[9.29, 2.31]",CC(C)[NH+]=c1cc2n(c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1,"[0, 1, 2]"
C06916,KEGG,"{u'e-': 128, u'H': 15, u'C': 12, u'O': 3, u'Cl': 1}","InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3",0,[15],[],CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,[0]
C06917,KEGG,"{u'e-': 216, u'C': 26, u'Cl': 1, u'H': 29, u'O': 1, u'N': 1}","InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-",1,"[28, 29]",[9.31],CC[NH+](CC)CCOc1ccc(cc1)/C(=C(\Cl)/c1ccccc1)/c1ccccc1,"[0, 1]"
C06918,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'N': 2, u'Cl': 1}","InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",1,"[23, 24]",[9.2],C[NH+](C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2,"[0, 1]"
C06921,KEGG,"{u'e-': 162, u'C': 16, u'Cl': 1, u'H': 10, u'O': 3, u'N': 2}","InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)",0,"[10, 11, 12]","[3.59, 1.62]",[O-]C(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(Cl)c2,"[-1, 0, 1]"
C06922,KEGG,"{u'e-': 180, u'H': 17, u'C': 22, u'N': 2, u'Cl': 1}","InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H",0,"[17, 18]",[6.62],Clc1ccccc1C(n1ccnc1)(c1ccccc1)c1ccccc1,"[0, 1]"
C06923,KEGG,"{u'e-': 226, u'C': 19, u'Cl': 1, u'H': 17, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1",1,"[16, 17, 18, 19, 20]","[13.59, 5.64, 3.74, 0.11]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1ccccc1Cl,"[-2, -1, 0, 1, 2]"
C06924,KEGG,"{u'e-': 172, u'H': 20, u'C': 18, u'N': 4, u'Cl': 1}","InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",1,"[19, 20, 21]","[7.35, 3.92]",C[NH+]1CCN(CC1)C1=Nc2c(Nc3ccccc13)ccc(Cl)c2,"[0, 1, 2]"
C06925,KEGG,"{u'e-': 106, u'H': 26, u'C': 8, u'N': 5}","InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2",3,"[23, 24, 25, 26, 27, 28]","[9.81, 9.25, 8.47, 4.92, 3.87]",[NH3+]CCNCC[NH2+]CCNCC[NH3+],"[0, 1, 2, 3, 4, 5]"
C06926,KEGG,"{u'e-': 1570, u'C': 136, u'H': 215, u'O': 31, u'N': 40, u'S': 1}","InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1",3,"[212, 213, 214, 215, 216, 217, 218, 219, 220]","[12.36, 11.88, 11.41, 4.37, 3.88, 3.51, 3.14, 2.68]",CSCC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](Cc1ccc(O)cc1)[NH+]=C([O-])C([NH3+])CO)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1c[nH+]c[nH]1)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCCNC(=[NH2+])N)C(=[NH+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=[NH+][C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=[NH+][C@@H](C(C)C)C(=O)NCC(=N[C@H](CCCC[NH3+])C(=N[C@H](CCCC[NH3+])C(=[NH+][C@H](CCCNC(=[NH2+])N)C(=[NH+][C@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=[NH+][C@@H](C(C)C)C(=[NH+][C@@H](CCCC[NH3+])C(=N[C@@H](C(C)C)C(=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[O-])[O-])[O-])[O-])[O-])[O-])[O-])[O-])[O-])[O-])[O-])O)O)O)O,"[2, 3, 4, 5, 6, 7, 8, 9, 10]"
C06928,KEGG,"{u'e-': 242, u'H': 14, u'C': 23, u'O': 11}","InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)",1,"[13, 14, 15, 16]","[13.62, 2.36, 1.76]",OC(COc1c2c(=O)cc(oc2ccc1)C(=O)[O-])COc1c2c(=O)cc(oc2ccc1)C(=O)[O-],"[-3, -2, -1, 0]"
C06930,KEGG,"{u'e-': 144, u'H': 23, u'C': 18, u'N': 2}","InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",1,"[22, 23, 24]","[8.51, 2.81]",CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1,"[0, 1, 2]"
C06931,KEGG,"{u'e-': 148, u'H': 22, u'C': 20, u'N': 1}","InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",1,"[21, 22]",[9.76],C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc12,"[0, 1]"
C06932,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3",1,"[25, 26]",[8.42],C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,"[0, 1]"
C06933,KEGG,"{u'e-': 136, u'C': 7, u'Cl': 2, u'H': 15, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2",1,"[14, 15, 16]","[12.08, 0.02]",ClCCN(CCCl)P1(=O)NCCCO1,"[-1, 0, 1]"
C06935,KEGG,"{u'e-': 154, u'H': 22, u'C': 21, u'N': 1}","InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3",1,"[21, 22]",[8.05],C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1,"[0, 1]"
C06936,KEGG,"{u'e-': 96, u'H': 10, u'C': 6, u'O': 1, u'N': 6}","InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+",1,"[9, 10, 11, 12]","[13.98, 5.89, 1.72]",CN(C)N=Nc1c([nH]cn1)C(=O)N,"[-1, 0, 1, 2]"
C06938,KEGG,"{u'e-': 182, u'H': 27, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1",0,"[27, 28]",[0.25],C[C@]12CC[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cno5)[C@@H]1CC[C@@]2(O)C#C,"[0, 1]"
C06939,KEGG,"{u'e-': 162, u'H': 10, u'C': 14, u'O': 5, u'N': 4}","InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+",0,"[10, 11]",[5.19],O=C1CN(N=Cc2ccc(o2)c2ccc(cc2)N(=O)=O)C(=O)N1,"[0, 1]"
C06940,KEGG,"{u'e-': 304, u'H': 49, u'C': 25, u'O': 8, u'N': 6}","InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)",4,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[10.23, 8.87, 8.4, 7.94, 6.72, 6.14, 4.44, 3.85]",CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C06941,KEGG,"{u'e-': 242, u'C': 22, u'H': 29, u'O': 3, u'N': 6, u'S': 1}","InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3",2,"[27, 28, 29, 30]","[12.41, 9.39, 6.82]",CC(C)Nc1c([nH+]ccc1)N1CCN(CC1)C(=O)c1cc2cc(NS(=O)(=O)C)ccc2[nH]1,"[-1, 0, 1, 2]"
C06943,KEGG,"{u'e-': 144, u'H': 23, u'C': 18, u'N': 2}","InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",1,"[22, 23, 24]","[10.02, 0.04]",C[NH2+]CCCN1c2ccccc2CCc2ccccc12,"[0, 1, 2]"
C06944,KEGG,"{u'e-': 566, u'C': 46, u'H': 65, u'O': 12, u'N': 14, u'S': 2}","InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)",1,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[11.95, 5.02, 4.57, 4.23, 3.92, 3.62, 3.3, 2.87]",NC(=O)CCC1[NH+]=C([O-])C(Cc2ccccc2)[NH+]=C([O-])C(Cc2ccc(O)cc2)[NH+]=C([O-])CCSSCC([NH+]=C([O-])C(CC(=O)N)[NH+]=C1[O-])C(=O)N1CCCC1C(=[NH+]C(CCCNC(=[NH2+])N)C(=O)NCC(=O)N)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C06946,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'N': 2, u'Cl': 1}","InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1",1,"[19, 20, 21]","[9.47, 3.57]",C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,"[0, 1, 2]"
C06947,KEGG,"{u'e-': 148, u'H': 26, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1",1,"[25, 26]",[9.85],COc1cc2c(C[C@@H]3[C@@H]4CCCC[C@]24CC[NH+]3C)cc1,"[0, 1]"
C06948,KEGG,"{u'e-': 148, u'C': 16, u'Cl': 1, u'H': 13, u'O': 1, u'N': 2}","InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",0,"[13, 14]",[2.92],CN1c2c(cc(Cl)cc2)C(=NCC1=O)c1ccccc1,"[0, 1]"
C06949,KEGG,"{u'e-': 118, u'C': 8, u'Cl': 1, u'H': 6, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)",0,"[6, 7]",[6.66],CC1=Nc2c(cc(Cl)cc2)S(=O)(=O)[N-]1,"[-1, 0]"
C06950,KEGG,"{u'e-': 242, u'C': 19, u'Cl': 2, u'H': 16, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",1,"[15, 16, 17, 18]","[13.59, 5.39, 3.73]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1c(Cl)cccc1Cl,"[-2, -1, 0, 1]"
C06951,KEGG,"{u'e-': 172, u'H': 36, u'C': 19, u'O': 2, u'N': 1}","InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3",1,"[35, 36]",[8.96],CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,"[0, 1]"
C06952,KEGG,"{u'e-': 134, u'H': 16, u'C': 10, u'S': 1, u'N': 6}","InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)",0,"[16, 17, 18]","[6.53, 4.53]",CNC(=NC#N)NCCSCc1c(C)nc[nH]1,"[0, 1, 2]"
C06953,KEGG,"{u'e-': 124, u'H': 12, u'C': 10, u'O': 3, u'N': 4}","InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1",1,"[11, 12]",[11.68],OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O,"[-1, 0]"
C06954,KEGG,"{u'e-': 112, u'H': 20, u'C': 13, u'O': 1, u'N': 1}","InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3",1,"[19, 20]",[7.44],CC[NH+](CC)C(C)C(=O)c1ccccc1,"[0, 1]"
C06955,KEGG,"{u'e-': 414, u'H': 64, u'C': 41, u'O': 13}","InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1",3,"[61, 62, 63, 64, 65]","[13.71, 13.03, 7.18, 0.24]",C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C,"[-3, -2, -1, 0, 1]"
C06956,KEGG,"{u'e-': 422, u'H': 64, u'C': 41, u'O': 14}","InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",4,"[60, 61, 62, 63, 64]","[13.95, 13.56, 12.98, 7.15]",C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C,"[-4, -3, -2, -1, 0]"
C06957,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1",0,[46],[],CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2/C(=C/C=C/3\C[C@@H](O)CC[C@@H]3C)/CCC[C@]12C,[0]
C06958,KEGG,"{u'e-': 220, u'C': 22, u'H': 27, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",2,"[25, 26, 27]","[12.86, 8.18]",COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(=O)C,"[-1, 0, 1]"
C06960,KEGG,"{u'e-': 138, u'H': 22, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",1,"[21, 22]",[8.87],C[NH+](C)CCOC(c1ccccc1)c1ccccc1,"[0, 1]"
C06961,KEGG,"{u'e-': 168, u'H': 28, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2",2,"[26, 27, 28]","[13.4, 9.23]",OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,"[-1, 0, 1]"
C06963,KEGG,"{u'e-': 190, u'H': 30, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3",1,"[29, 30]",[9.33],C[NH2+]CC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1,"[0, 1]"
C06965,KEGG,"{u'e-': 184, u'H': 30, u'C': 21, u'O': 1, u'N': 3}","InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",2,"[28, 29, 30, 31]","[13.03, 10.66, 3.12]",CC(C)[NH+](CCC(C(=O)N)(c1ccccc1)c1ccccn1)C(C)C,"[-1, 0, 1, 2]"
C06967,KEGG,"{u'e-': 162, u'H': 24, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3",4,"[20, 21, 22, 23, 24]","[12.93, 10.79, 10.14, 9.27]",CC(CCc1ccc(O)cc1)[NH2+]CCc1cc(O)c(O)cc1,"[-3, -2, -1, 0, 1]"
C06969,KEGG,"{u'e-': 170, u'C': 10, u'H': 17, u'O': 4, u'N': 2, u'S': 3}","InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1",2,"[15, 16, 17]","[8.18, 7.14]",CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N,"[-1, 0, 1]"
C06970,KEGG,"{u'e-': 238, u'H': 26, u'C': 23, u'O': 5, u'N': 5}","InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)",3,"[23, 24, 25, 26, 27]","[12.69, 11.19, 8.32, 6.03]",COc1c(OC)cc2c(N)nc([nH+]c2c1)N1CCN(CC1)C(=O)C1COc2ccccc2O1,"[-2, -1, 0, 1, 2]"
C06971,KEGG,"{u'e-': 150, u'H': 22, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",1,"[21, 22]",[9.76],C[NH+](C)CCC=C1c2ccccc2COc2ccccc12,"[0, 1]"
C06972,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",1,"[29, 30]",[9.34],CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1,"[-1, 0]"
C06973,KEGG,"{u'e-': 234, u'H': 24, u'C': 22, u'O': 8, u'N': 2}","InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1",5,"[19, 20, 21, 22, 23, 24, 25]","[13.84, 12.4, 8.81, 8.01, 7.14, 1.64]",C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(=O)N)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c1cccc2O,"[-5, -4, -3, -2, -1, 0, 1]"
C06975,KEGG,"{u'e-': 138, u'C': 9, u'H': 23, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1",0,[23],[],CCOP(=O)(OCC)SCC[N+](C)(C)C,[1]
C06976,KEGG,"{u'e-': 90, u'H': 16, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",1,"[15, 16]",[8.59],CC[N+](C)(C)c1cc(O)ccc1,"[0, 1]"
C06977,KEGG,"{u'e-': 202, u'H': 27, u'C': 20, u'O': 5, u'N': 2}","InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1",0,"[27, 28, 29]","[5.2, 3.67]",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],"[-1, 0, 1]"
C06978,KEGG,"{u'e-': 190, u'H': 29, u'C': 22, u'O': 2, u'N': 2}","InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)",1,"[28, 29]",[9.48],COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCC[NH+]1C,"[0, 1]"
C06979,KEGG,"{u'e-': 168, u'C': 15, u'F': 1, u'H': 17, u'O': 3, u'N': 4}","InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",1,"[16, 17, 18, 19]","[8.59, 5.5, 0.99]",CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1,"[-1, 0, 1, 2]"
C06980,KEGG,"{u'e-': 160, u'H': 26, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3",1,"[25, 26]",[9.67],COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,"[0, 1]"
C06981,KEGG,"{u'e-': 152, u'H': 11, u'C': 16, u'N': 4, u'Cl': 1}","InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2",0,"[11, 12, 13]","[4.97, 1.13]",Clc1cc2c(cc1)n1cnnc1CN=C2c1ccccc1,"[0, 1, 2]"
C06984,KEGG,"{u'e-': 114, u'H': 25, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1",1,"[24, 25, 26]","[9.55, 6.66]",CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO,"[0, 1, 2]"
C06986,KEGG,"{u'e-': 106, u'H': 8, u'C': 11, u'O': 4}","InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2",0,[8],[],O=C1CCC2(O1)OC(=O)c1ccccc21,[0]
C06988,KEGG,"{u'e-': 144, u'H': 6, u'C': 6, u'Cl': 6}","InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-",0,[6],[],Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,[0]
C06989,KEGG,"{u'e-': 110, u'H': 6, u'C': 6, u'Cl': 4}",InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H,0,[6],[],ClC1C=CC(Cl)C(Cl)C1Cl,[0]
C06990,KEGG,"{u'e-': 58, u'H': 5, u'C': 6, u'Cl': 1}",InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,0,[5],[],Clc1ccccc1,[0]
C06991,KEGG,"{u'e-': 154, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",0,"[20, 21]",[4.73],CCc1c2[nH]c3c(CCOC3(CC)CC(=O)[O-])c2ccc1,"[-1, 0]"
C06996,KEGG,"{u'e-': 122, u'H': 17, u'C': 12, u'N': 1, u'F': 3}","InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3",1,"[16, 17]",[10.22],CC[NH2+]C(C)Cc1cc(ccc1)C(F)(F)F,"[0, 1]"
C06997,KEGG,"{u'e-': 128, u'H': 13, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)",0,"[13, 14]",[3.96],CC(C(=O)[O-])c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C06999,KEGG,"{u'e-': 270, u'H': 39, u'C': 32, u'O': 4, u'N': 1}","InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",2,"[37, 38, 39, 40]","[13.2, 9.01, 4.04]",CC(C)(C(=O)[O-])c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,"[-2, -1, 0, 1]"
C07001,KEGG,"{u'e-': 214, u'C': 17, u'F': 6, u'H': 21, u'O': 3, u'N': 2}","InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",1,"[20, 21, 22, 23]","[9.87, 6.06, 1.66]",FC(F)(F)COc1cc(C(=O)NCC2CCCC[NH2+]2)c(OCC(F)(F)F)cc1,"[0, 1, 2, 3]"
C07004,KEGG,"{u'e-': 204, u'H': 29, u'C': 21, u'O': 5, u'F': 1}","InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",2,"[27, 28, 29]","[13.5, 12.55]",C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C07005,KEGG,"{u'e-': 232, u'H': 31, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1",1,"[30, 31]",[13.73],CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO,"[-1, 0]"
C07006,KEGG,"{u'e-': 218, u'H': 26, u'C': 21, u'O': 6, u'F': 2}","InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1",3,"[23, 24, 25, 26]","[13.87, 13.35, 11.75]",C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,"[-3, -2, -1, 0]"
C07007,KEGG,"{u'e-': 262, u'H': 32, u'C': 26, u'O': 7, u'F': 2}","InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1",1,"[31, 32]",[13.55],CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,"[-1, 0]"
C07010,KEGG,"{u'e-': 230, u'C': 22, u'F': 3, u'H': 27, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",1,"[26, 27, 28]","[8.21, 2.68]",OCC[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1,"[0, 1, 2]"
C07014,KEGG,"{u'e-': 218, u'C': 24, u'F': 1, u'H': 25, u'O': 4, u'N': 1}","InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1",0,"[25, 26]",[4.56],CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(c2ccccc12)c1ccc(F)cc1,"[-1, 0]"
C07016,KEGG,"{u'e-': 304, u'C': 30, u'H': 45, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39?/m1/s1",1,"[44, 45, 46]","[10.38, 3.87]",CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(=O)[O-])C1CCCCC1)C(C)C,"[-2, -1, 0]"
C07017,KEGG,"{u'e-': 170, u'C': 12, u'Cl': 1, u'H': 10, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",1,"[9, 10, 11]","[9.83, 4.25]",NS(=O)(=O)c1c(Cl)cc(NCc2ccco2)c(c1)C(=O)[O-],"[-2, -1, 0]"
C07020,KEGG,"{u'e-': 136, u'H': 21, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",0,"[21, 22]",[4.42],Cc1cc(OCCCC(C)(C)C(=O)[O-])c(C)cc1,"[-1, 0]"
C07022,KEGG,"{u'e-': 260, u'C': 23, u'Cl': 1, u'H': 27, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",1,"[26, 27, 28, 29, 30]","[9.98, 6.67, 3.37, 2.39]",COc1c(cc(Cl)cc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)[N-]C(=O)NC1CCCCC1,"[-2, -1, 0, 1, 2]"
C07023,KEGG,"{u'e-': 168, u'H': 25, u'C': 18, u'O': 1, u'N': 4}","InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+",1,"[24, 25]",[9.0],Cn1nc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)c2ccccc12,"[0, 1]"
C07024,KEGG,"{u'e-': 258, u'C': 10, u'H': 11, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1",2,"[9, 10, 11, 12, 13, 14, 15]","[11.8, 7.42, 4.99, 3.29, 2.53, 0.9]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])C(=O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C07025,KEGG,"{u'e-': 178, u'C': 10, u'H': 10, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1",1,"[9, 10, 11, 12, 13]","[11.79, 6.17, 4.96, 1.11]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])C(=O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C07026,KEGG,"{u'e-': 180, u'C': 10, u'H': 14, u'O': 6, u'N': 6, u'P': 1}","InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[12.99, 9.19, 6.3, 4.97, 1.26]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([NH3+])[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2]"
C07027,KEGG,"{u'e-': 266, u'C': 19, u'H': 23, u'O': 8, u'N': 7, u'P': 1}","InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1",2,"[21, 22, 23, 24, 25, 26, 27]","[9.84, 9.23, 6.32, 4.97, 3.05, 1.23]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@@H]([NH3+])Cc4ccc(O)cc4)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2, 3]"
C07028,KEGG,"{u'e-': 288, u'C': 21, u'H': 24, u'O': 9, u'N': 7, u'P': 1}","InChI=1S/C21H26N7O9P/c1-10(29)26-13(6-11-2-4-12(30)5-3-11)20(32)27-15-14(7-36-38(33,34)35)37-21(17(15)31)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,30-31H,6-7H2,1H3,(H,26,29)(H,27,32)(H2,22,23,24)(H2,33,34,35)/t13-,14+,15+,17+,21+/m0/s1",1,"[23, 24, 25, 26, 27, 28, 29]","[9.51, 6.45, 5.8, 4.93, 3.47, 1.23]",CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1, 2, 3]"
C07029,KEGG,"{u'e-': 296, u'C': 22, u'H': 26, u'O': 9, u'N': 7, u'P': 1}","InChI=1S/C22H28N7O9P/c1-11(30)27-14(7-12-3-5-13(31)6-4-12)21(33)28-16-15(8-37-39(34,35)36)38-22(18(16)32)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,31-32H,7-8H2,1-2H3,(H,27,30)(H,28,33)(H,23,24,25)(H2,34,35,36)/t14-,15+,16+,18+,22+/m0/s1",1,"[25, 26, 27, 28, 29, 30, 31]","[9.51, 6.45, 5.79, 4.85, 3.47, 1.23]",CNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)C)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2, 3]"
C07030,KEGG,"{u'e-': 304, u'C': 23, u'H': 28, u'O': 9, u'N': 7, u'P': 1}","InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37)/t15-,16+,17+,19+,23+/m0/s1",1,"[27, 28, 29, 30, 31, 32, 33]","[9.51, 6.45, 5.78, 4.77, 3.46, 1.23]",CN(C)c1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)C)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2, 3]"
C07031,KEGG,"{u'e-': 264, u'H': 29, u'C': 23, u'O': 6, u'N': 7}","InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/t15-,16+,17+,19+,23+/m0/s1",2,"[27, 28, 29, 30, 31, 32, 33]","[12.98, 9.51, 5.86, 4.78, 3.45, 1.62]",CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)C)[C@H]3O)c2ncn1,"[-2, -1, 0, 1, 2, 3, 4]"
C07032,KEGG,"{u'e-': 272, u'H': 31, u'C': 24, u'O': 6, u'N': 7}","InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1",1,"[30, 31, 32, 33, 34, 35, 36]","[12.98, 5.81, 4.78, 3.56, 1.76, 0.11]",COc1ccc(C[C@H](NC(=O)C)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1,"[-1, 0, 1, 2, 3, 4, 5]"
C07034,KEGG,"{u'e-': 118, u'H': 9, u'C': 8, u'N': 4, u'Cl': 2}","InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",1,"[8, 9]",[8.18],NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl,"[0, 1]"
C07035,KEGG,"{u'e-': 116, u'H': 20, u'C': 10, u'O': 2, u'N': 3}","InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)",1,"[19, 20]",[12.02],NC(=[NH2+])NCC1COC2(CCCCC2)O1,"[0, 1]"
C07036,KEGG,"{u'e-': 110, u'H': 24, u'C': 10, u'N': 4}","InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)",2,"[22, 23, 24]","[12.23, 8.48]",NC(=[NH2+])NCC[NH+]1CCCCCCC1,"[0, 1, 2]"
C07037,KEGG,"{u'e-': 126, u'C': 9, u'Cl': 2, u'H': 9, u'O': 1, u'N': 3}","InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)",0,[9],[],NC(=N)NC(=O)Cc1c(Cl)cccc1Cl,[0]
C07040,KEGG,"{u'e-': 84, u'H': 8, u'C': 8, u'N': 4}","InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",1,"[7, 8, 9]","[10.92, 2.69]",NNc1nncc2ccccc12,"[-1, 0, 1]"
C07041,KEGG,"{u'e-': 152, u'C': 7, u'Cl': 1, u'H': 8, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",3,"[5, 6, 7, 8]","[11.31, 9.83, 9.09]",NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,"[-3, -2, -1, 0]"
C07042,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",2,"[18, 19, 20]","[10.11, 8.59]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2CCC4=O)c35,"[-1, 0, 1]"
C07043,KEGG,"{u'e-': 180, u'C': 18, u'Cl': 1, u'H': 28, u'O': 1, u'N': 3}","InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)",2,"[26, 27, 28]","[9.76, 7.28]",CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12,"[0, 1, 2]"
C07044,KEGG,"{u'e-': 40, u'H': 4, u'C': 1, u'O': 2, u'N': 2}","InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)",0,[4],[],NC(=O)NO,[0]
C07045,KEGG,"{u'e-': 200, u'C': 21, u'Cl': 1, u'H': 28, u'O': 2, u'N': 2}","InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2",1,"[27, 28, 29]","[7.82, 2.09]",OCCOCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,"[0, 1, 2]"
C07047,KEGG,"{u'e-': 136, u'C': 7, u'Cl': 2, u'H': 15, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",1,"[14, 15, 16]","[13.24, 0.12]",ClCCNP1(=O)OCCCN1CCCl,"[-1, 0, 1]"
C07049,KEGG,"{u'e-': 152, u'H': 25, u'C': 19, u'N': 2}","InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",1,"[24, 25]",[9.2],C[NH+](C)CCCN1c2ccccc2CCc2ccccc12,"[0, 1]"
C07051,KEGG,"{u'e-': 330, u'H': 48, u'C': 36, u'O': 4, u'N': 5}","InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1",1,"[47, 48, 49, 50, 51, 52, 53]","[7.84, 5.57, 4.85, 3.2, 2.61, 2.12]",CC(C)(C)NC(=O)[C@@H]1C[NH+](Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12,"[0, 1, 2, 3, 4, 5, 6]"
C07052,KEGG,"{u'e-': 180, u'H': 30, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21?",0,[30],[],CC(C)[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1,[1]
C07053,KEGG,"{u'e-': 130, u'H': 22, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3",3,"[19, 20, 21, 22]","[12.64, 10.01, 9.01]",CCC([NH2+]C(C)C)C(O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C07054,KEGG,"{u'e-': 72, u'H': 7, u'C': 6, u'O': 1, u'N': 3}","InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",1,"[6, 7, 8, 9]","[13.61, 3.35, 2.36]",NNC(=O)c1ccncc1,"[-1, 0, 1, 2]"
C07055,KEGG,"{u'e-': 192, u'H': 33, u'C': 23, u'O': 1, u'N': 2}","InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1",1,"[32, 33]",[13.14],CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c1ccccc1)C(C)C,"[0, 1]"
C07056,KEGG,"{u'e-': 114, u'H': 18, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3",3,"[15, 16, 17, 18]","[12.65, 9.81, 8.96]",CC(C)[NH2+]CC(O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C07062,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)",0,"[12, 13]",[3.84],[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1,"[-1, 0]"
C07063,KEGG,"{u'e-': 176, u'H': 25, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)",3,"[22, 23, 24, 25, 26]","[10.12, 9.41, 7.69, 6.09]",CC(CCc1ccccc1)[NH2+]CC(O)c1cc(C(=O)N)c(O)cc1,"[-2, -1, 0, 1, 2]"
C07064,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9?,10+,11?,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.35, 12.83, 12.14, 10.28]",OC[C@H]1O[C@](O)(CO)[C@@H](O)C1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C07065,KEGG,"{u'e-': 120, u'C': 8, u'H': 11, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1",0,"[11, 12, 13]","[5.91, 2.51]",Nc1nc(=O)n(cc1)[C@@H]1CS[C@H](CO)O1,"[0, 1, 2]"
C07069,KEGG,"{u'e-': 154, u'H': 26, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1",2,"[24, 25, 26]","[10.36, 9.41]",Oc1cc2c(C[C@@H]3[C@@H]4CCCC[C@]24CC[NH+]3CC=C)cc1,"[-1, 0, 1]"
C07070,KEGG,"{u'e-': 108, u'H': 13, u'C': 11, u'S': 1, u'N': 2}","InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1",0,"[13, 14]",[6.98],C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1,"[1, 2]"
C07072,KEGG,"{u'e-': 222, u'C': 22, u'Cl': 1, u'H': 23, u'O': 1, u'N': 6}","InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",1,"[22, 23, 24]","[7.4, 4.12]",CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,"[-1, 0, 1]"
C07073,KEGG,"{u'e-': 128, u'H': 23, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",1,"[22, 23, 24]","[8.6, 3.39]",CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C07074,KEGG,"{u'e-': 220, u'H': 36, u'C': 24, u'O': 5}","InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",0,[36],[],CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,[0]
C07075,KEGG,"{u'e-': 144, u'H': 6, u'C': 6, u'Cl': 6}","InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+",0,[6],[],Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,[0]
C07078,KEGG,"{u'e-': 184, u'C': 17, u'F': 2, u'H': 19, u'O': 3, u'N': 3}","InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)",1,"[18, 19, 20]","[8.7, 5.64]",CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12,"[-1, 0, 1]"
C07079,KEGG,"{u'e-': 124, u'C': 9, u'Cl': 1, u'H': 16, u'O': 2, u'N': 3}","InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)",0,"[16, 17]",[4.43],ClCCN(N=O)C(=O)NC1CCCCC1,"[0, 1]"
C07080,KEGG,"{u'e-': 254, u'C': 29, u'Cl': 1, u'H': 34, u'O': 2, u'N': 2}","InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",2,"[32, 33, 34]","[13.96, 9.41]",CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1,"[-1, 0, 1]"
C07083,KEGG,"{u'e-': 56, u'H': 8, u'C': 8}","InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",0,[8],[],C=Cc1ccccc1,[0]
C07084,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2",1,"[9, 10]",[13.31],OC1C=CC=C(C=C)C1O,"[-1, 0]"
C07085,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2",2,"[6, 7, 8]","[12.68, 9.29]",Oc1cccc(C=C)c1O,"[-2, -1, 0]"
C07086,KEGG,"{u'e-': 72, u'H': 7, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",0,"[7, 8]",[4.55],[O-]C(=O)Cc1ccccc1,"[-1, 0]"
C07087,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/b4-3+,7-5-",1,"[6, 7, 8]","[11.82, 3.73]",[O-]C(=O)C(=O)CC=CC(=O)C=C,"[-2, -1, 0]"
C07088,KEGG,"{u'e-': 96, u'H': 6, u'C': 8, u'O': 3, u'Cl': 1}","InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",0,"[6, 7]",[3.14],[O-]C(=O)COc1ccc(Cl)cc1,"[-1, 0]"
C07089,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H5ClO4/c7-4(3-8)1-2-5(9)6(10)11/h1-3,9H,(H,10,11)/b4-1+,5-2+",1,"[3, 4, 5]","[10.8, 3.15]",[O-]C(=O)C(=O)CC=C(Cl)C=O,"[-2, -1, 0]"
C07090,KEGG,"{u'e-': 50, u'H': 4, u'C': 5, u'O': 2}","InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2",0,[4],[],C=C1OC(=O)C=C1,[0]
C07091,KEGG,"{u'e-': 60, u'H': 5, u'C': 5, u'O': 3}","InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-",0,"[5, 6]",[3.23],CC(=O)C=CC(=O)[O-],"[-1, 0]"
C07092,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0,[4],[],Clc1ccc(Cl)cc1,[0]
C07093,KEGG,"{u'e-': 92, u'H': 6, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H",2,"[4, 5, 6]","[13.82, 12.39]",OC1C(O)C(=CC=C1Cl)Cl,"[-2, -1, 0]"
C07094,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H",2,"[2, 3, 4]","[10.52, 7.22]",Oc1c(Cl)ccc(Cl)c1O,"[-2, -1, 0]"
C07095,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'O': 4, u'Cl': 2}","InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+",0,"[2, 3, 4]","[3.55, 2.78]",[O-]C(=O)/C(=C\C=C(\Cl)/C(=O)[O-])/Cl,"[-2, -1, 0]"
C07096,KEGG,"{u'e-': 82, u'H': 3, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",0,"[3, 4]",[6.48],[O-]c1c(Cl)cccc1Cl,"[-1, 0]"
C07097,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 2, u'Cl': 2}","InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",1,"[2, 3, 4]","[9.83, 6.98]",Oc1cc(Cl)c([O-])c(Cl)c1,"[-2, -1, 0]"
C07098,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",0,"[2, 3]",[5.99],[O-]c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C07099,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'O': 2, u'Cl': 3}","InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H",1,"[1, 2, 3]","[8.44, 6.37]",Oc1c(Cl)c(Cl)c([O-])c(Cl)c1,"[-2, -1, 0]"
C07100,KEGG,"{u'e-': 128, u'H': 4, u'C': 8, u'O': 3, u'Cl': 3}","InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",0,"[4, 5]",[2.56],[O-]C(=O)COc1c(Cl)cc(Cl)c(Cl)c1,"[-1, 0]"
C07101,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",0,"[2, 3]",[6.83],[O-]c1c(Cl)cc(Cl)c(Cl)c1,"[-1, 0]"
C07102,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'O': 3, u'Cl': 1}","InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H",3,"[2, 3, 4, 5]","[13.46, 9.93, 8.36]",Oc1cc(O)c(O)cc1Cl,"[-3, -2, -1, 0]"
C07103,KEGG,"{u'e-': 64, u'H': 3, u'C': 6, u'O': 3}","InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",0,"[3, 4]",[6.03],[O-]C1=CC(=O)C=CC1=O,"[-1, 0]"
C07104,KEGG,"{u'e-': 172, u'C': 18, u'Cl': 1, u'H': 19, u'O': 1, u'N': 3}","InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",1,"[18, 19, 20]","[7.18, 1.02]",C[NH+]1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,"[0, 1, 2]"
C07105,KEGG,"{u'e-': 560, u'C': 46, u'H': 67, u'O': 12, u'N': 13, u'S': 2}","InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)",0,"[67, 68, 69, 70, 71, 72, 73, 74, 75]","[5.14, 4.72, 4.41, 4.14, 3.87, 3.59, 3.28, 2.86]",NC(=O)CCC1NC(=O)C(Cc2ccccc2)[NH+]=C([O-])C(Cc2ccc(O)cc2)[NH+]=C([O-])C([NH3+])CSSCC([NH+]=C([O-])C(CC(=O)N)[NH+]=C1[O-])C(=O)N1CCCC1C(=[NH+]C(CCCC[NH3+])C(=O)NCC(=O)N)[O-],"[2, 3, 4, 5, 6, 7, 8, 9, 10]"
C07106,KEGG,"{u'e-': 98, u'C': 7, u'H': 11, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",2,"[9, 10, 11]","[10.27, 9.24]",NS(=O)(=O)c1ccc(C[NH3+])cc1,"[-1, 0, 1]"
C07107,KEGG,"{u'e-': 150, u'H': 24, u'C': 20, u'N': 1}","InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",1,"[23, 24]",[10.54],C[NH2+]CCCC12CCC(c3ccccc13)c1ccccc21,"[0, 1]"
C07108,KEGG,"{u'e-': 200, u'H': 30, u'C': 26, u'O': 1, u'N': 1}","InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",1,"[29, 30]",[8.76],CC/C(=C(\c1ccccc1)/c1ccc(OCC[NH+](C)C)cc1)/c1ccccc1,"[0, 1]"
C07111,KEGG,"{u'e-': 58, u'H': 10, u'C': 8}","InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",0,[10],[],CCc1ccccc1,[0]
C07112,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3",0,[10],[],CC(O)c1ccccc1,[0]
C07113,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",0,[8],[],CC(=O)c1ccccc1,[0]
C07114,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",0,"[7, 8]",[3.87],[O-]C(=O)CC(=O)c1ccccc1,"[-1, 0]"
C07115,KEGG,"{u'e-': 82, u'H': 11, u'C': 5, u'N': 1, u'Cl': 2}","InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",0,"[11, 12]",[6.08],CN(CCCl)CCCl,"[0, 1]"
C07116,KEGG,"{u'e-': 208, u'H': 28, u'C': 25, u'N': 2, u'Cl': 1}","InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",1,"[27, 28, 29]","[8.16, 2.23]",Cc1cc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)ccc1,"[0, 1, 2]"
C07117,KEGG,"{u'e-': 152, u'C': 14, u'Cl': 2, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)",0,"[10, 11]",[3.79],Cc1c(Cl)c(Nc2ccccc2C(=O)[O-])c(Cl)cc1,"[-1, 0]"
C07118,KEGG,"{u'e-': 476, u'C': 30, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.08, 5.48, 4.86, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C07119,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1",1,"[31, 32]",[12.7],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,"[-1, 0]"
C07120,KEGG,"{u'e-': 186, u'H': 30, u'C': 22, u'O': 3}","InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1",1,"[29, 30]",[12.7],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C07122,KEGG,"{u'e-': 160, u'C': 13, u'Cl': 2, u'H': 18, u'O': 2, u'N': 2}","InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1",1,"[17, 18, 19, 20]","[9.51, 2.62, 1.29]",[NH3+][C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)[O-],"[-1, 0, 1, 2]"
C07123,KEGG,"{u'e-': 90, u'H': 9, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/b4-3-,7-5+",1,"[8, 9, 10]","[11.88, 3.8]",CCC(=O)C=CCC(=O)C(=O)[O-],"[-2, -1, 0]"
C07124,KEGG,"{u'e-': 218, u'C': 20, u'H': 29, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1",2,"[27, 28, 29]","[9.93, 9.28]",CCOc1ccccc1OCC[NH2+][C@H](C)Cc1cc(c(OC)cc1)S(=O)(=O)N,"[-1, 0, 1]"
C07125,KEGG,"{u'e-': 156, u'C': 16, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2}","InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",1,"[12, 13]",[10.68],CN1c2c(cc(Cl)cc2)C(=NC(O)C1=O)c1ccccc1,"[-1, 0]"
C07126,KEGG,"{u'e-': 92, u'H': 10, u'C': 11, u'O': 2}","InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3",2,"[8, 9, 10]","[11.4, 9.53]",Cc1c(O)c2ccccc2c(O)c1,"[-2, -1, 0]"
C07127,KEGG,"{u'e-': 206, u'H': 26, u'C': 19, u'O': 4, u'N': 5}","InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)",2,"[24, 25, 26, 27]","[11.21, 8.48, 6.07]",COc1c(OC)cc2c(N)nc([nH+]c2c1)N1CCN(CC1)C(=O)C1CCCO1,"[-1, 0, 1, 2]"
C07128,KEGG,"{u'e-': 134, u'H': 22, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",1,"[21, 22]",[8.16],CCOC(=O)C1(CC[NH+](C)CC1)c1ccccc1,"[0, 1]"
C07129,KEGG,"{u'e-': 122, u'H': 20, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",3,"[17, 18, 19, 20]","[10.64, 9.76, 8.86]",CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1,"[-2, -1, 0, 1]"
C07130,KEGG,"{u'e-': 94, u'H': 8, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",1,"[7, 8, 9]","[11.44, 2.44]",Cn1c2c(nc[nH]2)c(=O)n(C)c1=O,"[-1, 0, 1]"
C07131,KEGG,"{u'e-': 104, u'H': 7, u'C': 10, u'S': 1, u'N': 3}","InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",1,"[6, 7, 8]","[10.28, 4.08]",[nH]1c2ccccc2nc1c1cscn1,"[-1, 0, 1]"
C07132,KEGG,"{u'e-': 214, u'H': 30, u'C': 22, u'S': 2, u'N': 3}","InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3",1,"[29, 30, 31]","[8.4, 2.81]",CCSc1cc2c(Sc3ccccc3N2CCCN2CC[NH+](C)CC2)cc1,"[0, 1, 2]"
C07139,KEGG,"{u'e-': 200, u'C': 15, u'H': 14, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1",0,"[14, 15, 16, 17]","[4.53, 3.49, 2.86]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3cscc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1]"
C07140,KEGG,"{u'e-': 138, u'C': 14, u'Cl': 1, u'H': 15, u'N': 1, u'S': 1}","InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",1,"[14, 15]",[7.31],Clc1ccccc1C[NH+]1CCc2c(C1)ccs2,"[0, 1]"
C07141,KEGG,"{u'e-': 170, u'C': 13, u'H': 25, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1",1,"[24, 25]",[9.76],CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1,"[0, 1]"
C07142,KEGG,"{u'e-': 104, u'H': 17, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)",1,"[16, 17, 18, 19]","[9.56, 3.73, 0.3]",CC([NH3+])C(=O)Nc1c(C)cccc1C,"[0, 1, 2, 3]"
C07143,KEGG,"{u'e-': 206, u'C': 21, u'H': 27, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",1,"[26, 27]",[8.19],C[NH+]1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C,"[0, 1]"
C07144,KEGG,"{u'e-': 114, u'H': 18, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",3,"[15, 16, 17, 18]","[10.63, 9.7, 8.84]",CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1,"[-2, -1, 0, 1]"
C07146,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1",2,"[12, 13, 14]","[9.68, 9.03]",C[C@H]([NH3+])[C@H](O)c1cc(O)ccc1,"[-1, 0, 1]"
C07147,KEGG,"{u'e-': 86, u'H': 13, u'C': 10, u'N': 2}","InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",1,"[12, 13]",[10.25],C(C1=[NH+]CCN1)c1ccccc1,"[0, 1]"
C07148,KEGG,"{u'e-': 144, u'C': 12, u'H': 17, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",1,"[16, 17, 18]","[10.21, 2.46]",CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1,"[-2, -1, 0]"
C07149,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",0,"[14, 15]",[3.96],Cn1c(CC(=O)[O-])ccc1C(=O)c1ccc(C)cc1,"[-1, 0]"
C07151,KEGG,"{u'e-': 70, u'H': 13, u'C': 4, u'N': 5}","InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",2,"[11, 12, 13]","[12.33, 10.27]",CN(C)C(=[NH2+])NC(=[NH2+])N,"[0, 1, 2]"
C07153,KEGG,"{u'e-': 144, u'H': 26, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",2,"[24, 25, 26]","[13.8, 9.23]",COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C,"[-1, 0, 1]"
C07155,KEGG,"{u'e-': 72, u'H': 12, u'C': 9, u'N': 1}","InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1",1,"[11, 12]",[9.62],[NH3+][C@@H]1CC1c1ccccc1,"[0, 1]"
C07156,KEGG,"{u'e-': 196, u'C': 19, u'Cl': 1, u'H': 23, u'O': 1, u'N': 5}","InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",1,"[22, 23]",[7.09],Clc1cc(ccc1)N1CC[NH+](CCCn2nc3ccccn3c2=O)CC1,"[0, 1]"
C07159,KEGG,"{u'e-': 98, u'H': 16, u'C': 11, u'O': 2}","InChI=1S/C11H16O2/c1-7-5-10(13)9(6-8(2)12)11(7,3)4/h5,9H,6H2,1-4H3",0,[16],[],CC(=O)CC1C(=O)C=C(C)C1(C)C,[0]
C07160,KEGG,"{u'e-': 488, u'C': 31, u'H': 44, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25?,29-/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[6.39, 5.79, 4.99, 4.17, 3.57, 3.01, 1.89, 0.82]",CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C1(C)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C07163,KEGG,"{u'e-': 168, u'H': 28, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",1,"[27, 28]",[9.12],CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1,"[0, 1]"
C07164,KEGG,"{u'e-': 82, u'H': 16, u'C': 10, u'N': 1}","InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",1,"[15, 16]",[10.21],C[NH2+][C@@H](C)Cc1ccccc1,"[0, 1]"
C07165,KEGG,"{u'e-': 114, u'C': 2, u'Cl': 3, u'H': 2, u'O': 4, u'P': 1}","InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)",0,"[2, 3, 4]","[6.2, 1.17]",[O-]P(=O)([O-])OCC(Cl)(Cl)Cl,"[-2, -1, 0]"
C07166,KEGG,"{u'e-': 82, u'H': 21, u'C': 6, u'N': 4}","InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",2,"[19, 20, 21, 22, 23]","[9.77, 9.16, 6.8, 4.05]",[NH3+]CCNCC[NH2+]CC[NH3+],"[1, 2, 3, 4, 5]"
C07168,KEGG,"{u'e-': 214, u'C': 21, u'F': 3, u'H': 25, u'N': 3, u'S': 1}","InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",1,"[24, 25, 26]","[8.39, 2.8]",C[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1,"[0, 1, 2]"
C07171,KEGG,"{u'e-': 166, u'H': 32, u'C': 20, u'O': 1, u'N': 1}","InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2",2,"[30, 31, 32]","[13.84, 9.32]",OC(CC[NH+]1CCCCC1)(C1CCCCC1)c1ccccc1,"[-1, 0, 1]"
C07172,KEGG,"{u'e-': 160, u'H': 23, u'C': 18, u'S': 1, u'N': 2}","InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",1,"[22, 23]",[9.42],CC(CN1c2ccccc2Sc2ccccc12)C[NH+](C)C,"[0, 1]"
C07174,KEGG,"{u'e-': 194, u'C': 22, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1",0,[25],[],O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,[1]
C07175,KEGG,"{u'e-': 158, u'H': 21, u'C': 18, u'S': 1, u'N': 2}","InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3",1,"[20, 21]",[8.81],C[NH+]1CCC(CN2c3ccccc3Sc3ccccc23)C1,"[0, 1]"
C07177,KEGG,"{u'e-': 200, u'C': 17, u'H': 19, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1",1,"[18, 19, 20, 21]","[13.59, 6.9, 2.96]",COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-],"[-2, -1, 0, 1]"
C07178,KEGG,"{u'e-': 208, u'H': 29, u'C': 21, u'O': 5, u'N': 2}","InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)",2,"[27, 28, 29, 30]","[8.82, 7.8, 3.62]",COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCC[NH+](C)C)cc1,"[-1, 0, 1, 2]"
C07180,KEGG,"{u'e-': 138, u'H': 22, u'C': 16, u'N': 3}","InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",1,"[21, 22, 23]","[8.76, 5.32]",C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,"[0, 1, 2]"
C07182,KEGG,"{u'e-': 66, u'H': 12, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",1,"[11, 12]",[8.95],[NH3+]C(CO)(CO)CO,"[0, 1]"
C07184,KEGG,"{u'e-': 172, u'H': 21, u'C': 13, u'O': 4, u'N': 6}","InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1",1,"[20, 21, 22, 23, 24]","[7.49, 6.06, 4.96, 0.24]",CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O,"[0, 1, 2, 3, 4]"
C07185,KEGG,"{u'e-': 80, u'H': 15, u'C': 8, u'O': 2}","InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",0,"[15, 16]",[5.14],CCCC(CCC)C(=O)[O-],"[-1, 0]"
C07187,KEGG,"{u'e-': 152, u'H': 28, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",1,"[27, 28]",[8.91],COc1ccc(cc1)C(C[NH+](C)C)C1(O)CCCCC1,"[0, 1]"
C07188,KEGG,"{u'e-': 246, u'H': 39, u'C': 27, u'O': 4, u'N': 2}","InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",1,"[38, 39]",[9.68],COc1c(OC)cc(CC[NH+](C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)cc2)cc1,"[0, 1]"
C07189,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",1,"[7, 8]",[13.79],OCC(=O)c1ccccc1,"[-1, 0]"
C07190,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'S': 1, u'N': 2}","InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",1,"[5, 6, 7]","[7.95, 5.44]",Cn1cc[nH]c1=S,"[-1, 0, 1]"
C07192,KEGG,"{u'e-': 176, u'C': 19, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",1,"[24, 25]",[9.42],COc1cc2c(Sc3ccccc3N2C[C@H](C)C[NH+](C)C)cc1,"[0, 1]"
C07194,KEGG,"{u'e-': 112, u'H': 13, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",3,"[10, 11, 12, 13, 14]","[12.74, 9.85, 9.14, 1.73]",C[C@]([NH3+])(Cc1cc(O)c(O)cc1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C07195,KEGG,"{u'e-': 140, u'H': 13, u'C': 10, u'O': 4, u'N': 5}","InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/t4-,6-,7?,10-;/m1./s1",2,"[11, 12, 13, 14]","[13.89, 12.45, 4.99]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3O)c2ncn1,"[-2, -1, 0, 1]"
C07196,KEGG,"{u'e-': 126, u'H': 20, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",1,"[19, 20]",[9.09],COC(=O)C(C1CCCC[NH2+]1)c1ccccc1,"[0, 1]"
C07198,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C07199,KEGG,"{u'e-': 190, u'H': 28, u'C': 21, u'O': 2, u'N': 3}","InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1",1,"[27, 28, 29, 30]","[8.17, 5.37, 3.27]",CC[C@@H](CO)NC(=O)[C@H]1C[NH+](C)[C@@H]2Cc3cn(C)c4cccc(c34)C2=C1,"[0, 1, 2, 3]"
C07201,KEGG,"{u'e-': 434, u'H': 60, u'C': 46, u'O': 9, u'N': 4}","InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",3,"[57, 58, 59, 60]","[10.87, 8.86, 8.26]",CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C07202,KEGG,"{u'e-': 146, u'H': 26, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",1,"[25, 26]",[9.67],COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1,"[0, 1]"
C07203,KEGG,"{u'e-': 90, u'H': 9, u'C': 6, u'O': 3, u'N': 3}","InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",0,"[9, 10]",[3.09],Cc1ncc(n1CCO)N(=O)=O,"[0, 1]"
C07204,KEGG,"{u'e-': 440, u'H': 58, u'C': 46, u'O': 10, u'N': 4}","InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",3,"[55, 56, 57, 58]","[10.85, 8.66, 8.02]",CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C=O)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C07205,KEGG,"{u'e-': 120, u'H': 14, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",0,"[14, 15, 16]","[4.87, 3.73]",CC(C)(C(=O)c1cnccc1)c1cnccc1,"[0, 1, 2]"
C07206,KEGG,"{u'e-': 304, u'C': 31, u'H': 33, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)",1,"[32, 33, 34]","[7.14, 3.79]",COc1c(Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)ccc(c1)C(=NS(=O)(=O)c1ccccc1C)O,"[-1, 0, 1]"
C07207,KEGG,"{u'e-': 112, u'H': 13, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",0,"[13, 14, 15]","[6.05, 2.68]",Nc1nc(=O)n(cc1)[C@H]1CC[C@@H](CO)O1,"[0, 1, 2]"
C07208,KEGG,"{u'e-': 58, u'H': 10, u'C': 8}","InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",0,[10],[],Cc1cc(C)ccc1,[0]
C07209,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",0,[8],[],Cc1cc(C=O)ccc1,[0]
C07210,KEGG,"{u'e-': 140, u'H': 13, u'C': 10, u'O': 4, u'N': 5}","InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1",1,"[12, 13]",[7.36],Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,"[-1, 0]"
C07211,KEGG,"{u'e-': 72, u'H': 7, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",0,"[7, 8]",[4.08],Cc1cc(ccc1)C(=O)[O-],"[-1, 0]"
C07212,KEGG,"{u'e-': 58, u'H': 10, u'C': 8}","InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",0,[10],[],Cc1ccccc1C,[0]
C07213,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",0,[10],[],Cc1ccccc1CO,[0]
C07214,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",0,[8],[],Cc1ccccc1C=O,[0]
C07215,KEGG,"{u'e-': 72, u'H': 7, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",0,"[7, 8]",[3.96],Cc1ccccc1C(=O)[O-],"[-1, 0]"
C07216,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",0,[10],[],Cc1cc(CO)ccc1,[0]
C07218,KEGG,"{u'e-': 154, u'H': 22, u'C': 16, u'O': 2, u'N': 3}","InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1",1,"[21, 22, 23, 24]","[9.55, 4.23, 1.48]",C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,"[0, 1, 2, 3]"
C07219,KEGG,"{u'e-': 164, u'H': 21, u'C': 19, u'O': 1, u'N': 3}","InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",0,"[21, 22]",[5.65],CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c1ccc(C)cc1,"[0, 1]"
C07220,KEGG,"{u'e-': 98, u'H': 18, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",1,"[17, 18]",[9.52],CC([NH3+])COc1c(C)cccc1C,"[0, 1]"
C07221,KEGG,"{u'e-': 282, u'C': 21, u'H': 24, u'O': 8, u'N': 5, u'S': 2}","InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1",0,"[24, 25, 26, 27]","[3.67, 3.03, 2.29]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C07222,KEGG,"{u'e-': 266, u'C': 29, u'F': 1, u'H': 39, u'O': 3, u'N': 3}","InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1",2,"[37, 38, 39, 40]","[12.54, 9.82, 5.85]",COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C,"[-1, 0, 1, 2]"
C07224,KEGG,"{u'e-': 110, u'H': 9, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)",1,"[8, 9, 10]","[10.08, 4.84]",Cc1c(cc(C#N)c(=O)[nH]1)c1ccncc1,"[-1, 0, 1]"
C07225,KEGG,"{u'e-': 242, u'H': 27, u'C': 23, u'O': 7, u'N': 3}","InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",5,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.93, 12.49, 10.07, 8.52, 7.62, 4.91, 1.63]",CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O)N(C)C,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C07228,KEGG,"{u'e-': 250, u'C': 28, u'H': 28, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",3,"[25, 26, 27, 28]","[9.55, 8.89, 7.95]",Oc1ccc(cc1)c1c(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)c2ccc(O)cc2s1,"[-2, -1, 0, 1]"
C07230,KEGG,"{u'e-': 150, u'H': 24, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",0,"[24, 25]",[6.65],CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,"[0, 1]"
C07231,KEGG,"{u'e-': 270, u'C': 20, u'H': 18, u'O': 9, u'N': 6, u'S': 1}","InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1",1,"[17, 18, 19, 20, 21]","[9.51, 3.94, 3.28, 2.64]",CO[C@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)[C@H]2OCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C,"[-3, -2, -1, 0, 1]"
C07235,KEGG,"{u'e-': 454, u'H': 63, u'C': 46, u'O': 11, u'N': 4}","InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",2,"[61, 62, 63, 64, 65, 66]","[8.44, 7.11, 5.29, 3.28, 0.61]",CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(=O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c1NC5(CC[NH+](CC(C)C)CC5)N=c1c4=C3C2=O,"[-1, 0, 1, 2, 3, 4]"
C07236,KEGG,"{u'e-': 100, u'H': 22, u'C': 12, u'N': 1}","InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3",1,"[21, 22]",[10.14],CC([NH3+])C12CC3CC(CC(C3)C1)C2,"[0, 1]"
C07239,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1",3,"[19, 20, 21, 22]","[10.48, 9.81, 9.15]",C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,"[-2, -1, 0, 1]"
C07240,KEGG,"{u'e-': 384, u'C': 37, u'H': 48, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[6.71, 4.79, 4.05, 3.53, 2.41, 1.85, 1.23, 0.72]",CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C07241,KEGG,"{u'e-': 226, u'H': 38, u'C': 25, u'O': 4, u'N': 1}","InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2",2,"[36, 37, 38]","[10.12, 9.4]",OCc1c(O)ccc(c1)C(O)C[NH2+]CCCCCCOCCCCc1ccccc1,"[-1, 0, 1]"
C07245,KEGG,"{u'e-': 102, u'H': 18, u'C': 13, u'N': 1}","InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",1,"[17, 18]",[8.67],C[C@H](Cc1ccccc1)[NH+](C)CC#C,"[0, 1]"
C07246,KEGG,"{u'e-': 160, u'H': 18, u'C': 17, u'N': 1, u'Cl': 2}","InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",1,"[17, 18]",[9.85],C[NH2+][C@H]1CC[C@@H](c2cc(Cl)c(Cl)cc2)c2ccccc12,"[0, 1]"
C07247,KEGG,"{u'e-': 152, u'H': 27, u'C': 17, u'N': 1, u'Cl': 1}","InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3",1,"[26, 27]",[9.77],CC(C)CC([NH+](C)C)C1(CCC1)c1ccc(Cl)cc1,"[0, 1]"
C07250,KEGG,"{u'e-': 218, u'C': 21, u'H': 21, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1",2,"[19, 20, 21, 22, 23]","[13.59, 7.47, 3.3, 0.53]",CCOc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c2ccccc2cc1,"[-3, -2, -1, 0, 1]"
C07251,KEGG,"{u'e-': 192, u'H': 28, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1",3,"[25, 26, 27, 28]","[13.49, 10.39, 9.62]",O[C@H]1CC[C@@]2(O)[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3CC1CCC1)c(O)cc4,"[-2, -1, 0, 1]"
C07252,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1",3,"[19, 20, 21, 22]","[13.58, 10.07, 7.84]",Oc1c2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5CC=C,"[-2, -1, 0, 1]"
C07253,KEGG,"{u'e-': 182, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",3,"[21, 22, 23, 24]","[13.58, 10.11, 8.88]",Oc1c2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5CC1CC1,"[-2, -1, 0, 1]"
C07254,KEGG,"{u'e-': 150, u'H': 26, u'C': 18, u'O': 2}","InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O,[0]
C07255,KEGG,"{u'e-': 194, u'H': 15, u'C': 19, u'O': 7, u'N': 1}","InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)",0,"[15, 16, 17]","[3.11, 2.27]",CCCc1c2n(CC)c(cc(=O)c2cc2c1oc(cc2=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C07256,KEGG,"{u'e-': 250, u'C': 25, u'Cl': 1, u'H': 33, u'O': 2, u'N': 5}","InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3",1,"[32, 33]",[7.09],CCc1nn(CCC[NH+]2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1,"[0, 1]"
C07257,KEGG,"{u'e-': 306, u'C': 32, u'H': 46, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1",3,"[43, 44, 45, 46, 47, 48, 49]","[10.05, 9.08, 8.11, 4.13, 3.39, 1.47]",Cc1c(cccc1O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,"[-2, -1, 0, 1, 2, 3, 4]"
C07258,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1",0,[19],[],CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,[1]
C07259,KEGG,"{u'e-': 252, u'C': 22, u'H': 30, u'O': 4, u'N': 6, u'S': 1}","InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",1,"[29, 30, 31]","[8.62, 5.99]",CCCc1nn(C)c2c1nc([nH]c2=O)c1c(OCC)ccc(c1)S(=O)(=O)N1CCN(C)CC1,"[-1, 0, 1]"
C07261,KEGG,"{u'e-': 130, u'H': 24, u'C': 8, u'Si': 3, u'O': 2}","InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3",0,[24],[],C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,[0]
C07263,KEGG,"{u'e-': 140, u'H': 14, u'C': 15, u'O': 1, u'N': 4}","InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)",0,"[14, 15, 16, 17]","[5.76, 4.53, 1.89]",Cc1c2[NH+]=C([O-])c3c(nccc3)N(C3CC3)c2ncc1,"[0, 1, 2, 3]"
C07264,KEGG,"{u'e-': 254, u'H': 30, u'C': 26, u'O': 6, u'N': 3}","InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3",1,"[29, 30]",[8.18],COC(=O)C1=C(C)N=C(C)C(C1c1cc(ccc1)N(=O)=O)C(=O)OCC[NH+](C)Cc1ccccc1,"[0, 1]"
C07266,KEGG,"{u'e-': 182, u'H': 18, u'C': 17, u'O': 6, u'N': 2}","InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",0,[18],[],COC(=O)C1C(c2ccccc2N(=O)=O)C(=C(C)N=C1C)C(=O)OC,[0]
C07267,KEGG,"{u'e-': 222, u'H': 26, u'C': 21, u'O': 7, u'N': 2}","InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",0,[26],[],COCCOC(=O)C1C(c2cc(ccc2)N(=O)=O)C(=C(C)N=C1C)C(=O)OC(C)C,[0]
C07268,KEGG,"{u'e-': 122, u'H': 6, u'C': 8, u'O': 5, u'N': 4}","InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",0,"[6, 7]",[4.46],O=C1CN(N=Cc2ccc(o2)N(=O)=O)C(=O)N1,"[0, 1]"
C07269,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;+1;-1,0,[0],[],[C]#N,[0]
C07270,KEGG,"{u'e-': 176, u'C': 12, u'H': 22, u'O': 2, u'N': 5, u'S': 2}","InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+",0,"[22, 23, 24]","[6.83, 3.04]",CNC(=CN(=O)=O)NCCSCc1csc(C[NH+](C)C)n1,"[1, 2, 3]"
C07271,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1",0,[16],[],CC(=C)[C@@H]1CCC2(C)OC2C1,[0]
C07272,KEGG,"{u'e-': 50, u'H': 3, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)",0,"[3, 4]",[5.3],[O-]C1=[NH+]C(=O)C=C1,"[0, 1]"
C07273,KEGG,"{u'e-': 52, u'H': 5, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",0,"[5, 6]",[5.62],O=C1CCC(=O)N1,"[0, 1]"
C07274,KEGG,"{u'e-': 142, u'H': 22, u'C': 19, u'N': 1}","InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",1,"[21, 22]",[10.47],C[NH2+]CCC=C1c2ccccc2CCc2ccccc12,"[0, 1]"
C07275,KEGG,"{u'e-': 60, u'H': 7, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)",0,"[7, 8]",[3.43],O=C1CCCC(=O)N1,"[0, 1]"
C07276,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1",1,"[17, 18]",[13.73],CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1,"[-1, 0]"
C07277,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1",3,"[21, 22, 23, 24, 25, 26]","[13.2, 12.22, 7.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C07278,KEGG,"{u'e-': 204, u'H': 25, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1",4,"[21, 22, 23, 24, 25, 26, 27]","[13.47, 12.93, 12.27, 11.6, 5.56, 1.34]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C07279,KEGG,"{u'e-': 84, u'C': 2, u'H': 8, u'O': 3, u'N': 1, u'As': 1}","InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7)",2,"[6, 7, 8, 9]","[9.6, 8.28, 3.85]",[NH3+]CC[As](=O)(O)[O-],"[-2, -1, 0, 1]"
C07280,KEGG,"{u'e-': 68, u'C': 3, u'H': 3, u'O': 1, u'N': 1, u'S': 2}","InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",0,"[3, 4]",[5.21],O=C1CSC(=S)N1,"[0, 1]"
C07281,KEGG,{},,0,[0],[],,[0]
C07282,KEGG,{},,0,[0],[],,[0]
C07283,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-4-13(11(26)16(29)34-15(4)28)32-18-12(27)14(8(23)6(3-21)31-18)33-17-10(25)9(24)7(22)5(2-20)30-17/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13+,14+,15+,16-,17+,18+/m1/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.72, 13.3, 12.93, 12.54, 12.17, 11.77, 11.12]",OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](O)[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C07285,KEGG,"{u'e-': 166, u'H': 20, u'C': 11, u'O': 10}","InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9?,10?,11?/m0/s1",5,"[15, 16, 17, 18, 19, 20]","[13.74, 13.29, 12.83, 12.19, 11.26]",OC[C@H]1OC(O)[C@H](O)C(OC2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C07287,KEGG,"{u'e-': 70, u'H': 14, u'C': 8, u'O': 1}","InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",0,[14],[],CC(=CCCC(=O)C)C,[0]
C07288,KEGG,"{u'e-': 72, u'H': 16, u'C': 8, u'O': 1}","InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3",0,[16],[],CC(O)CCC=C(C)C,[0]
C07289,KEGG,"{u'e-': 154, u'H': 29, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-",0,"[29, 30]",[4.99],CCCCCC#CC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C07290,KEGG,"{u'e-': 194, u'H': 20, u'C': 21, u'O': 6}","InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3",3,"[17, 18, 19, 20]","[9.93, 8.54, 7.13]",COc1c(CC=C(C)C)c(=O)c2c(O)c(coc2c1)c1c(O)cc(O)cc1,"[-3, -2, -1, 0]"
C07291,KEGG,{},,0,[0],[],,[0]
C07292,KEGG,{},,0,[0],[],,[0]
C07293,KEGG,{},,0,[0],[],,[0]
C07294,KEGG,"{u'e-': 68, u'H': 4, u'As': 1, u'C': 1, u'O': 3}","InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",1,"[3, 4, 5]","[8.58, 4.2]",C[As](=O)(O)[O-],"[-2, -1, 0]"
C07295,KEGG,"{u'e-': 60, u'H': 5, u'As': 1, u'C': 1, u'O': 2}","InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3",1,"[4, 5]",[8.65],C[As](O)O,"[-1, 0]"
C07296,KEGG,"{u'e-': 534, u'C': 37, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32?,36-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.45, 5.81, 5.0, 4.25, 3.6, 3.03, 1.89, 0.82]",CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C07297,KEGG,"{u'e-': 564, u'C': 40, u'H': 66, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34?,38-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C07299,KEGG,{},,0,[0],[],,[0]
C07300,KEGG,{},,0,[0],[],,[0]
C07301,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1",2,"[7, 8, 9]","[13.9, 12.54]",NC(=O)[C@H](O)c1ccccc1,"[-2, -1, 0]"
C07302,KEGG,"{u'e-': 502, u'C': 31, u'H': 42, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26?,30-/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[9.8, 6.1, 5.52, 4.88, 3.79, 3.12, 1.9, 0.82]",COc1c(O)cc(cc1)C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C07303,KEGG,"{u'e-': 502, u'C': 31, u'H': 42, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26?,30-/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[9.91, 6.1, 5.52, 4.88, 3.79, 3.12, 1.9, 0.82]",COc1c(O)ccc(c1)C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C07304,KEGG,"{u'e-': 278, u'H': 34, u'C': 25, u'O': 11, u'N': 1}","InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1",5,"[29, 30, 31, 32, 33, 34]","[13.34, 12.77, 12.11, 9.69, 8.83]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12,"[-4, -3, -2, -1, 0, 1]"
C07305,KEGG,{},,0,[0],[],,[0]
C07306,KEGG,"{u'e-': 542, u'C': 49, u'H': 68, u'O': 10, u'N': 10, u'S': 2}","InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)",1,"[67, 68, 69, 70, 71, 72, 73, 74, 75]","[10.21, 5.07, 4.6, 4.23, 3.9, 3.58, 3.22, 2.74]",CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C([NH3+])Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)O)C(=O)N1,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C07307,KEGG,"{u'e-': 278, u'H': 34, u'C': 25, u'O': 11, u'N': 1}","InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1",5,"[29, 30, 31, 32, 33, 34]","[13.34, 12.77, 12.11, 9.69, 8.83]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12,"[-4, -3, -2, -1, 0, 1]"
C07308,KEGG,"{u'e-': 68, u'H': 6, u'As': 1, u'C': 2, u'O': 2}","InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",0,"[6, 7]",[6.22],C[As](=O)(C)[O-],"[-1, 0]"
C07309,KEGG,"{u'e-': 146, u'C': 12, u'H': 21, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",2,"[19, 20, 21]","[10.07, 9.43]",CC(C)[NH2+]CC(O)c1ccc(NS(=O)(=O)C)cc1,"[-1, 0, 1]"
C07310,KEGG,"{u'e-': 224, u'H': 32, u'C': 24, u'S': 1, u'O': 4}","InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1",0,[32],[],CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]43CCC(=O)O4)[C@H]12,[0]
C07311,KEGG,"{u'e-': 180, u'H': 32, u'C': 21, u'O': 1, u'N': 2}","InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1",0,"[32, 33]",[2.86],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C,"[0, 1]"
C07312,KEGG,"{u'e-': 118, u'H': 12, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1",1,"[11, 12]",[7.58],Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O,"[-1, 0]"
C07313,KEGG,"{u'e-': 140, u'H': 15, u'C': 8, u'O': 7, u'N': 3}","InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1",2,"[13, 14, 15, 16]","[12.98, 11.7, 4.26]",CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C07314,KEGG,{},,0,[0],[],,[0]
C07315,KEGG,"{u'e-': 132, u'C': 10, u'H': 10, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",0,"[10, 11, 12, 13]","[6.16, 1.97, 0.25]",Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1,"[-1, 0, 1, 2]"
C07316,KEGG,"{u'e-': 206, u'C': 18, u'H': 12, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+",1,"[11, 12, 13, 14, 15]","[11.78, 6.75, 3.3, 2.4]",[O-]C(=O)C1=CC(=NNc2ccc(cc2)S(=O)(=O)[N-]c2ccccn2)C=CC1=O,"[-3, -2, -1, 0, 1]"
C07317,KEGG,"{u'e-': 212, u'C': 23, u'H': 19, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",0,"[19, 20]",[3.41],[O-]c1c(CCS(=O)c2ccccc2)c(=O)n(n1c1ccccc1)c1ccccc1,"[-1, 0]"
C07318,KEGG,"{u'e-': 140, u'C': 11, u'H': 12, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3",0,"[12, 13, 14, 15]","[5.8, 2.17, 1.42]",Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C,"[-1, 0, 1, 2]"
C07319,KEGG,"{u'e-': 158, u'C': 14, u'H': 22, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3",2,"[20, 21, 22]","[11.24, 9.54]",CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1,"[-1, 0, 1]"
C07320,KEGG,"{u'e-': 136, u'H': 11, u'C': 14, u'S': 1, u'O': 3}","InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)",0,"[11, 12]",[4.01],CC(C(=O)[O-])c1ccc(cc1)C(=O)c1cccs1,"[-1, 0]"
C07321,KEGG,"{u'e-': 190, u'C': 18, u'F': 1, u'H': 19, u'O': 4, u'N': 3}","InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",0,"[19, 20, 21]","[6.2, 5.45]",CC1COc2c3n1cc(C(=O)[O-])c(=O)c3cc(F)c2N1CCN(C)CC1,"[-1, 0, 1]"
C07322,KEGG,"{u'e-': 166, u'H': 21, u'C': 17, u'S': 1, u'N': 4}","InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",1,"[20, 21, 22]","[7.24, 4.01]",C[NH+]1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(C)s2,"[0, 1, 2]"
C07323,KEGG,"{u'e-': 156, u'H': 8, u'C': 14, u'O': 6, u'N': 2}","InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+",2,"[6, 7, 8, 9, 10]","[12.08, 11.48, 3.53, 2.93]",Oc1c(cc(NN=C2C=CC(=O)C(=C2)C(=O)[O-])cc1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C07324,KEGG,"{u'e-': 182, u'C': 17, u'H': 19, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",1,"[18, 19, 20, 21]","[9.29, 4.77, 1.42]",COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C,"[-1, 0, 1, 2]"
C07325,KEGG,"{u'e-': 156, u'H': 20, u'C': 18, u'O': 1, u'N': 3}","InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",1,"[19, 20]",[7.34],Cn1c2c(c3ccccc13)C(=O)C(Cn1cc[nH+]c1C)CC2,"[0, 1]"
C07326,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",2,"[10, 11, 12]","[13.62, 12.66]",OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C07327,KEGG,"{u'e-': 56, u'H': 5, u'C': 6, u'O': 1, u'N': 1}",InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,0,"[5, 6]",[3.88],O=Cc1cnccc1,"[0, 1]"
C07328,KEGG,"{u'e-': 50, u'H': 12, u'C': 5, u'O': 1}","InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",0,[12],[],CC(C)CCO,[0]
C07329,KEGG,"{u'e-': 48, u'H': 10, u'C': 5, u'O': 1}","InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",0,[10],[],CC(C)CC=O,[0]
C07330,KEGG,"{u'e-': 46, u'H': 8, u'C': 5, u'O': 1}","InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",0,[8],[],CC(=CC=O)C,[0]
C07331,KEGG,"{u'e-': 30, u'C': 1, u'S': 1, u'O': 1}",InChI=1S/COS/c2-1-3,0,[0],[],O=C=S,[0]
C07332,KEGG,"{u'e-': 158, u'H': 18, u'C': 18, u'O': 4}","InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2",0,[18],[],O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1,[0]
C07334,KEGG,"{u'e-': 210, u'C': 19, u'H': 18, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1",1,"[17, 18, 19, 20, 21]","[13.59, 5.94, 3.74, 0.44]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1ccccc1,"[-2, -1, 0, 1, 2]"
C07335,KEGG,"{u'e-': 110, u'C': 4, u'H': 6, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/t3-/m0/s1",2,"[4, 5, 6, 7, 8, 9]","[11.63, 7.23, 6.28, 1.82, 1.03]",[NH3+][C@H](C(=O)[O-])C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0, 1]"
C07336,KEGG,"{u'e-': 196, u'C': 17, u'F': 4, u'H': 11, u'Cl': 1, u'N': 2, u'S': 1}","InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2",0,"[11, 12]",[2.59],Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2,"[0, 1]"
C07338,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1",1,"[30, 31, 32]","[11.69, 4.99]",CCCCC/C=C\[C@H](OO)/C=C\CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C07339,KEGG,"{u'e-': 214, u'C': 23, u'Cl': 1, u'H': 32, u'O': 1, u'N': 3}","InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",2,"[30, 31, 32]","[10.42, 9.62]",CC[NH+](CC)CCCC(C)Nc1c2cc(OC)ccc2[nH+]c2cc(Cl)ccc12,"[0, 1, 2]"
C07340,KEGG,"{u'e-': 234, u'H': 29, u'C': 25, u'O': 5, u'N': 2}","InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1",0,"[29, 30, 31]","[5.2, 3.7]",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-],"[-1, 0, 1]"
C07341,KEGG,"{u'e-': 150, u'H': 22, u'C': 14, u'O': 3, u'N': 3}","InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3",1,"[21, 22, 23]","[9.9, 0.84]",CC(C)[NH2+]CC1CCc2cc(CO)c(cc2N1)N(=O)=O,"[0, 1, 2]"
C07342,KEGG,"{u'e-': 150, u'C': 10, u'Cl': 1, u'H': 12, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)",1,"[11, 12, 13, 14]","[9.84, 6.95, 1.01]",CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N,"[-1, 0, 1, 2]"
C07343,KEGG,"{u'e-': 574, u'C': 41, u'H': 70, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.14, 5.58, 4.9, 3.79, 3.12, 1.89, 0.82]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C07344,KEGG,"{u'e-': 182, u'H': 25, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1",2,"[23, 24, 25, 26]","[13.55, 8.63, 4.03]",COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1,"[-1, 0, 1, 2]"
C07345,KEGG,"{u'e-': 66, u'H': 14, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1",2,"[12, 13, 14]","[12.73, 10.69]",C[N+](C)(C)CC(O)O,"[-1, 0, 1]"
C07346,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C,[0]
C07347,KEGG,"{u'e-': 456, u'C': 26, u'H': 34, u'O': 17, u'N': 7, u'P': 3, u'S': 2}","InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.07, 5.45, 4.85, 3.79, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C07348,KEGG,"{u'e-': 464, u'C': 26, u'H': 33, u'O': 18, u'N': 7, u'P': 3, u'S': 2}","InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[6.83, 5.97, 5.33, 4.79, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C07349,KEGG,"{u'e-': 238, u'H': 25, u'C': 27, u'O': 3, u'N': 4}","InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19+,25-,27?/m1/s1",3,"[22, 23, 24, 25, 26]","[12.93, 9.61, 7.83, 4.03]",C[NH2+][C@@H]1C[C@@H]2OC(C)([C@@H]1O)n1c3ccccc3c3c1c1c(c4c(cccc4)n21)c1c3CNC1=O,"[-2, -1, 0, 1, 2]"
C07350,KEGG,"{u'e-': 112, u'H': 14, u'C': 11, u'O': 4}","InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3",3,"[11, 12, 13, 14]","[10.97, 9.68, 7.97]",CC(C)CC(=O)c1c(O)cc(O)cc1O,"[-3, -2, -1, 0]"
C07351,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3",3,"[9, 10, 11, 12]","[10.96, 9.67, 7.96]",CC(C)C(=O)c1c(O)cc(O)cc1O,"[-3, -2, -1, 0]"
C07354,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1",1,"[30, 31, 32]","[13.67, 4.53]",CCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)[O-],"[-2, -1, 0]"
C07355,KEGG,"{u'e-': 174, u'H': 33, u'C': 18, u'O': 4}","InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1",1,"[32, 33, 34]","[13.67, 4.53]",CCCCCCCC/C=C\[C@H](O)[C@H](O)CCCCCC(=O)[O-],"[-2, -1, 0]"
C07356,KEGG,"{u'e-': 154, u'H': 14, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)",0,"[14, 15]",[4.95],[O-]C(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1,"[-1, 0]"
C07357,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17+/m0/s1",1,"[28, 29, 30]","[13.67, 4.53]",CC/C=C\C/C=C\C/C=C\[C@H](O)[C@H](O)CCCCCC(=O)[O-],"[-2, -1, 0]"
C07359,KEGG,"{u'e-': 148, u'C': 15, u'Cl': 1, u'H': 11, u'O': 2, u'N': 2}","InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",1,"[10, 11, 12]","[11.98, 1.34]",OC1N=C(c2ccccc2)c2c(NC1=O)ccc(Cl)c2,"[-1, 0, 1]"
C07360,KEGG,"{u'e-': 194, u'H': 32, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3",2,"[30, 31, 32]","[11.53, 8.77]",CC[NH+](CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1,"[-1, 0, 1]"
C07361,KEGG,"{u'e-': 272, u'C': 23, u'H': 26, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1",0,"[26, 27, 28, 29]","[3.73, 3.12, 2.46]",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c2ccccc2)C(=O)C1=O,"[-1, 0, 1, 2]"
C07362,KEGG,"{u'e-': 176, u'C': 10, u'H': 16, u'O': 2, u'N': 2, u'Br': 2}",InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2,0,[16],[],BrCCC(=O)N1CCN(CC1)C(=O)CCBr,[0]
C07363,KEGG,"{u'e-': 142, u'H': 25, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)",2,"[23, 24, 25]","[10.91, 10.15]",Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C,"[-1, 0, 1]"
C07366,KEGG,"{u'e-': 170, u'C': 19, u'Cl': 1, u'H': 17, u'O': 1, u'N': 2}","InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",0,"[17, 18]",[3.06],Clc1cc2c(cc1)N(CC1CC1)C(=O)CN=C2c1ccccc1,"[0, 1]"
C07367,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 2, u'N': 2}","InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2",0,[24],[],O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1,[0]
C07368,KEGG,"{u'e-': 202, u'H': 22, u'C': 19, u'O': 4, u'N': 5}","InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)",2,"[20, 21, 22, 23]","[11.21, 8.42, 6.06]",COc1c(OC)cc2c(N)nc([nH+]c2c1)N1CCN(CC1)C(=O)c1ccco1,"[-1, 0, 1, 2]"
C07369,KEGG,"{u'e-': 194, u'H': 28, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",2,"[26, 27, 28]","[13.86, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C07370,KEGG,"{u'e-': 192, u'H': 26, u'C': 21, u'O': 5}","InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",2,"[24, 25, 26]","[13.9, 12.58]",C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C07371,KEGG,"{u'e-': 116, u'H': 14, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",0,"[14, 15, 16, 17]","[5.42, 3.94, 2.36]",CCC1(C(=O)NCNC1=O)c1ccccc1,"[0, 1, 2, 3]"
C07372,KEGG,"{u'e-': 152, u'C': 13, u'H': 18, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",0,"[18, 19]",[3.53],CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)[O-],"[-1, 0]"
C07373,KEGG,"{u'e-': 282, u'H': 48, u'C': 31, u'S': 2, u'O': 2}","InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3",2,"[46, 47, 48]","[10.89, 10.29]",CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"[-2, -1, 0]"
C07375,KEGG,"{u'e-': 128, u'H': 21, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",1,"[20, 21, 22]","[8.96, 2.7]",CC[NH+](CC)CCOC(=O)c1ccc(N)cc1,"[0, 1, 2]"
C07376,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H",0,"[19, 20, 21]","[5.6, 2.68]",CNNCc1ccc(cc1)C(=O)NC(C)C,"[0, 1, 2]"
C07378,KEGG,"{u'e-': 158, u'H': 30, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",2,"[28, 29, 30]","[13.84, 9.45]",OC(CC[NH+]1CCCC1)(C1CCCCC1)c1ccccc1,"[-1, 0, 1]"
C07379,KEGG,"{u'e-': 152, u'H': 21, u'C': 17, u'S': 1, u'N': 2}","InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",1,"[20, 21]",[9.2],C[NH+](C)CCCN1c2ccccc2Sc2ccccc12,"[0, 1]"
C07381,KEGG,"{u'e-': 184, u'H': 28, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",1,"[27, 28]",[9.63],CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1,"[0, 1]"
C07383,KEGG,"{u'e-': 160, u'H': 27, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3",1,"[26, 27, 28]","[8.96, 2.93]",CCCOc1c(N)cc(cc1)C(=O)OCC[NH+](CC)CC,"[0, 1, 2]"
C07384,KEGG,"{u'e-': 182, u'C': 20, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H",1,"[24, 25]",[8.32],CCC(=O)c1cc2c(Sc3ccccc3N2CC(C)[NH+](C)C)cc1,"[0, 1]"
C07389,KEGG,"{u'e-': 202, u'H': 14, u'C': 23, u'O': 6}","InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+",1,"[13, 14, 15, 16]","[11.12, 2.98, 2.38]",Oc1c(Cc2c(O)c(cc3ccccc23)C(=O)[O-])c2ccccc2cc1C(=O)[O-],"[-3, -2, -1, 0]"
C07391,KEGG,"{u'e-': 130, u'H': 14, u'C': 12, u'N': 4, u'Cl': 1}","InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",1,"[13, 14]",[7.14],CCc1c(c(N)nc(N)[nH+]1)c1ccc(Cl)cc1,"[0, 1]"
C07393,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1",1,"[31, 32]",[8.87],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=C(C[C@]4(C)[C@H]3CC[C@]12C)C=O)O,"[-1, 0]"
C07394,KEGG,"{u'e-': 452, u'H': 51, u'C': 47, u'O': 14, u'N': 1}","InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1",4,"[47, 48, 49, 50, 51, 52]","[13.32, 12.02, 10.37, 8.21, 2.34]",CC1[C@H](C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(=C1C2(C)C)OC(=O)C)OC(=O)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,"[-4, -3, -2, -1, 0, 1]"
C07395,KEGG,"{u'e-': 122, u'C': 3, u'H': 9, u'O': 7, u'N': 1, u'P': 2}","InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)",4,"[5, 6, 7, 8, 9, 10, 11]","[13.11, 9.86, 8.11, 7.41, 1.43, 0.67]",[NH3+]CCC(O)(P(=O)(O)[O-])P(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C07397,KEGG,"{u'e-': 204, u'C': 21, u'H': 26, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",1,"[25, 26, 27]","[7.06, 2.78]",OCCOCC[NH+]1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12,"[0, 1, 2]"
C07398,KEGG,"{u'e-': 234, u'H': 29, u'C': 25, u'O': 5, u'N': 2}","InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1",0,"[29, 30, 31]","[5.2, 3.7]",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-],"[-1, 0, 1]"
C07400,KEGG,"{u'e-': 72, u'H': 8, u'C': 7, u'O': 1, u'N': 2}","InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",0,"[8, 9]",[4.4],Cn1ccccc1=CN=O,"[0, 1]"
C07401,KEGG,"{u'e-': 128, u'H': 22, u'C': 13, u'O': 1, u'N': 3}","InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",1,"[21, 22, 23]","[9.04, 3.32]",CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,"[0, 1, 2]"
C07402,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)",0,"[19, 20, 21]","[5.6, 2.68]",CNNCc1ccc(cc1)C(=O)NC(C)C,"[0, 1, 2]"
C07403,KEGG,"{u'e-': 198, u'C': 20, u'Cl': 1, u'H': 25, u'N': 3, u'S': 1}","InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",1,"[24, 25, 26]","[8.39, 2.8]",C[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1,"[0, 1, 2]"
C07404,KEGG,"{u'e-': 152, u'H': 21, u'C': 17, u'S': 1, u'N': 2}","InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",1,"[20, 21]",[9.05],CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C,"[0, 1]"
C07405,KEGG,"{u'e-': 182, u'C': 20, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3",1,"[24, 25]",[8.32],CCC(=O)c1cc2c(Sc3ccccc3N2CC(C)[NH+](C)C)cc1,"[0, 1]"
C07406,KEGG,"{u'e-': 184, u'H': 30, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m0/s1",1,"[29, 30]",[9.52],CCC(=O)O[C@@](Cc1ccccc1)([C@@H](C)C[NH+](C)C)c1ccccc1,"[0, 1]"
C07407,KEGG,"{u'e-': 140, u'H': 22, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",1,"[21, 22]",[9.67],CC(C)[NH2+]CC(O)COc1cccc2ccccc12,"[0, 1]"
C07408,KEGG,"{u'e-': 142, u'H': 22, u'C': 19, u'N': 1}","InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3",1,"[21, 22]",[10.54],C[NH2+]CCCC1c2ccccc2C=Cc2ccccc12,"[0, 1]"
C07409,KEGG,"{u'e-': 110, u'H': 15, u'C': 11, u'S': 1, u'N': 2}","InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+",1,"[14, 15]",[10.71],CN1CCC[NH+]=C1C=Cc1cccs1,"[0, 1]"
C07410,KEGG,"{u'e-': 96, u'H': 13, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1",0,[13],[],CN(C)C(=O)Oc1c[n+](C)ccc1,[1]
C07411,KEGG,"{u'e-': 84, u'H': 11, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3",0,[11],[],CCC1(C)OC(=O)N(C)C1=O,[0]
C07412,KEGG,"{u'e-': 204, u'H': 28, u'C': 26, u'N': 3}","InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1",0,"[28, 29]",[1.48],CN(C)c1cc2ccc(C=Cc3c(C)n(c(C)c3)c3ccccc3)[n+](C)c2cc1,"[1, 2]"
C07413,KEGG,"{u'e-': 210, u'H': 29, u'C': 22, u'O': 5, u'F': 1}","InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1",2,"[27, 28, 29]","[13.84, 12.45]",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"[-2, -1, 0]"
C07414,KEGG,"{u'e-': 86, u'H': 14, u'C': 11, u'N': 1}","InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",1,"[13, 14]",[8.13],C[NH+](CC#C)Cc1ccccc1,"[0, 1]"
C07415,KEGG,"{u'e-': 174, u'C': 19, u'F': 1, u'H': 21, u'O': 3, u'N': 1}","InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",1,"[20, 21]",[9.77],Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1cc2c(OCO2)cc1,"[0, 1]"
C07416,KEGG,"{u'e-': 160, u'H': 30, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1",1,"[29, 30]",[9.76],CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1,"[0, 1]"
C07417,KEGG,"{u'e-': 134, u'H': 15, u'C': 10, u'O': 3, u'N': 5}","InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)",0,"[15, 16, 17, 18]","[6.32, 5.17, 0.45]",Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1,"[0, 1, 2, 3]"
C07418,KEGG,"{u'e-': 80, u'C': 5, u'H': 11, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1",2,"[9, 10, 11, 12]","[10.08, 9.09, 2.56]",CC(C)(S)[C@@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C07420,KEGG,"{u'e-': 182, u'H': 26, u'C': 19, u'O': 2, u'N': 4}","InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)",2,"[24, 25, 26]","[12.13, 11.53]",NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(=[NH2+])N)cc1,"[0, 1, 2]"
C07421,KEGG,"{u'e-': 156, u'H': 28, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1",2,"[26, 27, 28]","[10.42, 9.57]",C[C@H]1[C@H]2Cc3c(cc(O)cc3)[C@]1(C)CC[NH+]2CC=C(C)C,"[-1, 0, 1]"
C07422,KEGG,"{u'e-': 122, u'H': 18, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",0,"[18, 19, 20]","[3.31, 1.59]",CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,"[0, 1, 2]"
C07423,KEGG,"{u'e-': 122, u'H': 18, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1",0,"[18, 19, 20]","[3.31, 1.59]",CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,"[0, 1, 2]"
C07424,KEGG,"{u'e-': 148, u'H': 18, u'C': 13, u'O': 3, u'N': 4}","InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",0,[18],[],Cn1cnc2c1c(=O)n(CCCCC(=O)C)c(=O)n2C,[0]
C07425,KEGG,"{u'e-': 170, u'H': 27, u'C': 19, u'S': 1, u'N': 2}","InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1",1,"[26, 27]",[9.49],CCC[NH+]1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13,"[0, 1]"
C07427,KEGG,"{u'e-': 214, u'C': 21, u'Cl': 1, u'H': 27, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",1,"[26, 27, 28]","[8.21, 2.68]",OCC[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1,"[0, 1, 2]"
C07428,KEGG,"{u'e-': 94, u'H': 10, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)",0,"[10, 11, 12, 13]","[5.75, 4.53, 3.27]",NC(=O)NC(=O)Cc1ccccc1,"[0, 1, 2, 3]"
C07429,KEGG,"{u'e-': 112, u'H': 12, u'C': 11, u'N': 5}","InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+",2,"[10, 11, 12, 13]","[13.15, 10.39, 2.88]",Nc1[nH+]c(N)c(cc1)N=Nc1ccccc1,"[-1, 0, 1, 2]"
C07430,KEGG,"{u'e-': 74, u'H': 12, u'C': 8, u'N': 2}","InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",0,"[12, 13, 14]","[5.55, 4.09]",NNCCc1ccccc1,"[0, 1, 2]"
C07431,KEGG,"{u'e-': 74, u'H': 12, u'C': 8, u'N': 2}","InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)",0,"[12, 13, 14]","[5.55, 4.09]",NNCCc1ccccc1,"[0, 1, 2]"
C07432,KEGG,"{u'e-': 96, u'H': 16, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3",1,"[15, 16]",[8.22],CC1[NH2+]CCOC1c1ccccc1,"[0, 1]"
C07433,KEGG,"{u'e-': 96, u'H': 16, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H",1,"[15, 16]",[8.22],CC1[NH2+]CCOC1c1ccccc1,"[0, 1]"
C07434,KEGG,"{u'e-': 122, u'H': 12, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",0,"[12, 13, 14]","[2.7, 0.97]",CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,"[0, 1, 2]"
C07435,KEGG,"{u'e-': 162, u'C': 18, u'Cl': 1, u'H': 23, u'O': 1, u'N': 1}","InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",1,"[22, 23]",[7.97],CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1,"[0, 1]"
C07436,KEGG,"{u'e-': 162, u'C': 18, u'Cl': 1, u'H': 23, u'O': 1, u'N': 1}","InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H",1,"[22, 23]",[7.97],CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1,"[0, 1]"
C07437,KEGG,"{u'e-': 100, u'H': 11, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",0,[11],[],CN1C(=O)CC(C1=O)c1ccccc1,[0]
C07438,KEGG,"{u'e-': 82, u'H': 16, u'C': 10, u'N': 1}","InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",1,"[15, 16]",[10.25],CC(C)([NH3+])Cc1ccccc1,"[0, 1]"
C07440,KEGG,"{u'e-': 164, u'H': 20, u'C': 19, u'O': 2, u'N': 2}","InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",0,"[20, 21]",[5.13],CCCCc1c(O)n(n(c1=O)c1ccccc1)c1ccccc1,"[0, 1]"
C07441,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",2,"[12, 13, 14]","[9.69, 9.07]",C[NH2+]C[C@H](O)c1cc(O)ccc1,"[-1, 0, 1]"
C07443,KEGG,"{u'e-': 132, u'H': 12, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",0,"[12, 13, 14]","[4.37, 2.32]",O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1,"[0, 1, 2]"
C07445,KEGG,"{u'e-': 134, u'H': 21, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",1,"[20, 21]",[9.67],CC(C)[NH2+]CC(O)COc1c2cc[nH]c2ccc1,"[0, 1]"
C07446,KEGG,"{u'e-': 64, u'H': 4, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",0,"[4, 5, 6]","[3.73, 2.35]",[O-]C(=O)c1ccncc1,"[-1, 0, 1]"
C07447,KEGG,"{u'e-': 40, u'H': 6, u'C': 2, u'O': 1, u'N': 2}","InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",0,"[6, 7, 8]","[6.39, 3.03]",CC(=O)NN,"[0, 1, 2]"
C07448,KEGG,"{u'e-': 114, u'H': 17, u'C': 9, u'S': 1, u'N': 4}","InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)",2,"[15, 16, 17, 18]","[13.6, 7.39, 1.95]",CNC(=S)NCCCCc1c[nH]c[nH+]1,"[-1, 0, 1, 2]"
C07449,KEGG,"{u'e-': 130, u'H': 16, u'C': 9, u'S': 2, u'N': 4}","InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)",0,"[16, 17, 18]","[6.72, 1.49]",CNC(=S)NCCSCc1c(C)nc[nH]1,"[0, 1, 2]"
C07450,KEGG,"{u'e-': 108, u'H': 16, u'C': 13, u'N': 2}","InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1",2,"[14, 15, 16]","[13.13, 7.07]",C[C@H](c1c[nH]cn1)c1cccc(C)c1C,"[-2, -1, 0]"
C07451,KEGG,"{u'e-': 126, u'C': 9, u'Cl': 1, u'H': 13, u'O': 1, u'N': 5}","InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)",1,"[12, 13]",[7.26],COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1,"[0, 1]"
C07452,KEGG,"{u'e-': 130, u'C': 9, u'Cl': 1, u'H': 9, u'N': 5, u'S': 1}","InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",1,"[8, 9]",[7.49],Clc1c(NC2=[NH+]CCN2)c2nsnc2cc1,"[0, 1]"
C07453,KEGG,"{u'e-': 90, u'H': 14, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",3,"[11, 12, 13, 14]","[12.93, 10.29, 9.27]",C[NH2+]CCc1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C07454,KEGG,"{u'e-': 82, u'H': 13, u'C': 6, u'N': 5}","InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)",3,"[10, 11, 12, 13]","[13.53, 12.42, 7.12]",NC(=[NH2+])NCCc1c[nH]c[nH+]1,"[-1, 0, 1, 2]"
C07455,KEGG,"{u'e-': 116, u'H': 5, u'C': 3, u'O': 9, u'N': 3}","InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",0,[5],[],O=N(=O)OCC(CON(=O)=O)ON(=O)=O,[0]
C07456,KEGG,"{u'e-': 122, u'H': 8, u'C': 6, u'O': 8, u'N': 2}","InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1",0,[8],[],O=N(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)ON(=O)=O,[0]
C07457,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3",0,[11],[],CC(C)CCON=O,[0]
C07458,KEGG,"{u'e-': 90, u'C': 6, u'H': 8, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",1,"[7, 8, 9]","[10.99, 2.27]",Nc1ccc(cc1)S(=O)(=O)N,"[-1, 0, 1]"
C07459,KEGG,"{u'e-': 154, u'C': 6, u'Cl': 2, u'H': 6, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)",2,"[4, 5, 6]","[8.89, 7.94]",NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N,"[-2, -1, 0]"
C07460,KEGG,"{u'e-': 146, u'C': 6, u'Cl': 1, u'H': 8, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)",2,"[6, 7, 8]","[9.96, 9.19]",Nc1c(cc(c(Cl)c1)S(=O)(=O)N)S(=O)(=O)N,"[-2, -1, 0]"
C07461,KEGG,"{u'e-': 150, u'C': 7, u'Cl': 1, u'H': 5, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",1,"[4, 5, 6]","[9.0, 6.49]",NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O,"[-2, -1, 0]"
C07463,KEGG,"{u'e-': 256, u'H': 42, u'C': 32, u'O': 2, u'N': 1}","InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3",2,"[40, 41, 42]","[13.2, 9.02]",CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1,"[-1, 0, 1]"
C07464,KEGG,"{u'e-': 208, u'C': 22, u'F': 1, u'H': 23, u'O': 3, u'N': 3}","InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",1,"[22, 23, 24, 25]","[7.44, 3.46, 1.3]",Fc1ccc(cc1)C(=O)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1,"[0, 1, 2, 3]"
C07465,KEGG,"{u'e-': 340, u'C': 33, u'H': 50, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29-,30+/m1/s1",2,"[48, 49, 50, 51, 52, 53, 54, 55]","[13.56, 12.84, 6.77, 5.16, 4.25, 2.27, 0.83]",CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C07466,KEGG,"{u'e-': 356, u'H': 57, u'C': 35, u'O': 6, u'N': 6}","InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1",2,"[55, 56, 57, 58, 59, 60, 61, 62, 63]","[12.96, 10.76, 6.77, 5.19, 4.46, 3.77, 2.26, 1.53]",COc1ccc(C[C@H](NC(=O)CC(C)(C)[NH3+])C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C07467,KEGG,"{u'e-': 224, u'C': 23, u'H': 23, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+",0,"[23, 24, 25, 26]","[6.93, 4.31, 3.63]",CCCCc1[nH+]cc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc(cc1)C(=O)[O-],"[-1, 0, 1, 2]"
C07468,KEGG,"{u'e-': 230, u'H': 19, u'C': 24, u'O': 3, u'N': 6}","InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",1,"[18, 19, 20, 21]","[7.4, 3.52, 1.76]",CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,"[-2, -1, 0, 1]"
C07469,KEGG,"{u'e-': 228, u'H': 28, u'C': 25, u'O': 1, u'N': 6}","InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",1,"[27, 28, 29]","[7.4, 4.12]",CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,"[-1, 0, 1]"
C07471,KEGG,"{u'e-': 88, u'H': 18, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1",0,[18],[],CC(C[N+](C)(C)C)OC(=O)C,[1]
C07473,KEGG,"{u'e-': 96, u'H': 20, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1",0,[20],[],C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O,[1]
C07474,KEGG,"{u'e-': 112, u'H': 16, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",0,"[16, 17]",[6.61],CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,"[0, 1]"
C07475,KEGG,"{u'e-': 182, u'H': 28, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1",1,"[27, 28]",[8.77],C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1,"[0, 1]"
C07478,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+",1,"[5, 6, 7, 8]","[11.82, 4.32, 3.39]",CC(C=CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C07479,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-",0,"[6, 7, 8]","[4.0, 2.86]",CC(C=CC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C07480,KEGG,"{u'e-': 94, u'H': 8, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",0,"[8, 9]",[7.0],Cn1cnc2c1c(=O)[nH]c(=O)n2C,"[0, 1]"
C07481,KEGG,"{u'e-': 102, u'H': 10, u'C': 8, u'O': 2, u'N': 4}","InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",0,[10],[],Cn1cnc2c1c(=O)n(C)c(=O)n2C,[0]
C07482,KEGG,"{u'e-': 310, u'C': 35, u'Cl': 1, u'H': 35, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1",0,"[35, 36, 37]","[4.4, 3.12]",CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(C=Cc2nc3cc(Cl)ccc3cc2)c1,"[-1, 0, 1]"
C07484,KEGG,"{u'e-': 160, u'H': 15, u'C': 17, u'O': 1, u'N': 5}","InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",0,"[15, 16]",[0.3],CCN(C(=O)C)c1cccc(c1)c1ccnc2c(cnn12)C#N,"[0, 1]"
C07485,KEGG,"{u'e-': 112, u'H': 19, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2",1,"[18, 19]",[8.18],O=C1CCCN1CC#CC[NH+]1CCCC1,"[0, 1]"
C07486,KEGG,"{u'e-': 140, u'C': 15, u'Cl': 1, u'H': 11, u'O': 1, u'N': 2}","InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",0,"[11, 12, 13]","[3.37, 2.75]",Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1,"[0, 1, 2]"
C07487,KEGG,"{u'e-': 146, u'H': 11, u'C': 15, u'O': 3, u'N': 3}","InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",0,"[11, 12, 13]","[3.2, 2.54]",O=C1CN=C(c2ccccc2)c2c(N1)ccc(c2)N(=O)=O,"[0, 1, 2]"
C07488,KEGG,"{u'e-': 104, u'H': 19, u'C': 12, u'N': 2}","InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1",0,[19],[],C[N+]1(C)CCN(CC1)c1ccccc1,[1]
C07489,KEGG,"{u'e-': 116, u'H': 15, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)",0,"[15, 16]",[3.66],CCC1(CCC(=O)NC1=O)c1ccccc1,"[0, 1]"
C07490,KEGG,"{u'e-': 74, u'H': 3, u'C': 2, u'O': 1, u'Cl': 3}","InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",1,"[2, 3]",[12.51],OCC(Cl)(Cl)Cl,"[-1, 0]"
C07491,KEGG,"{u'e-': 106, u'H': 11, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",0,"[11, 12, 13]","[4.19, 2.62]",CNC(=O)Oc1cccc2ccccc12,"[0, 1, 2]"
C07492,KEGG,"{u'e-': 132, u'H': 12, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",0,"[12, 13, 14]","[4.93, 3.23]",NC(=O)N1c2ccccc2CC(=O)c2ccccc12,"[0, 1, 2]"
C07493,KEGG,"{u'e-': 134, u'H': 14, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)",0,"[14, 15, 16]","[5.42, 3.97]",NC(=O)N1c2ccccc2CC(O)c2ccccc12,"[0, 1, 2]"
C07494,KEGG,"{u'e-': 98, u'C': 7, u'F': 1, u'H': 16, u'O': 2, u'P': 1}","InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3",0,[16],[],CC(OP(=O)(C)F)C(C)(C)C,[0]
C07495,KEGG,"{u'e-': 142, u'H': 14, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)",1,"[13, 14, 15, 16]","[12.98, 5.13, 3.66]",NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12,"[-1, 0, 1, 2]"
C07496,KEGG,"{u'e-': 132, u'H': 12, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",0,"[12, 13, 14]","[5.13, 3.65]",NC(=O)N1c2ccccc2C2OC2c2ccccc12,"[0, 1, 2]"
C07497,KEGG,"{u'e-': 174, u'C': 10, u'H': 19, u'O': 6, u'P': 1, u'S': 2}","InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",0,[19],[],CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,[0]
C07498,KEGG,"{u'e-': 166, u'C': 10, u'H': 19, u'O': 7, u'P': 1, u'S': 1}","InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3",0,[19],[],CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,[0]
C07499,KEGG,"{u'e-': 110, u'H': 14, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)",2,"[12, 13, 14]","[13.45, 12.96]",CCC(C(=O)N)(C(=O)N)c1ccccc1,"[-2, -1, 0]"
C07500,KEGG,"{u'e-': 70, u'H': 11, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",1,"[10, 11, 12]","[9.91, 4.61]",[NH3+]C(CCC(=O)[O-])C=C,"[-1, 0, 1]"
C07501,KEGG,"{u'e-': 126, u'H': 14, u'C': 11, u'O': 4, u'N': 2}","InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",2,"[12, 13, 14]","[12.06, 11.58]",NC(=O)OCC(COC(=O)N)c1ccccc1,"[-2, -1, 0]"
C07502,KEGG,"{u'e-': 180, u'C': 12, u'H': 21, u'O': 8, u'N': 1, u'S': 1}","InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",1,"[20, 21]",[11.09],CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1,"[-1, 0]"
C07503,KEGG,"{u'e-': 200, u'C': 20, u'H': 25, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1",1,"[24, 25, 26]","[9.26, 4.14]",Cc1c(scc1)C(=CCC[NH+]1CCC[C@H](C1)C(=O)[O-])c1c(C)ccs1,"[-1, 0, 1]"
C07504,KEGG,"{u'e-': 110, u'C': 8, u'H': 8, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)",1,"[7, 8]",[9.84],NS(=O)(=O)Cc1noc2ccccc12,"[-1, 0]"
C07505,KEGG,"{u'e-': 76, u'H': 11, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",0,"[11, 12]",[5.91],CCC1(C)CC(=O)NC1=O,"[0, 1]"
C07506,KEGG,"{u'e-': 198, u'H': 30, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1",0,[30],[],CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C,[1]
C07508,KEGG,"{u'e-': 186, u'H': 22, u'C': 19, u'O': 2, u'N': 5}","InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)",1,"[21, 22, 23, 24]","[7.6, 4.51, 0.75]",C[NH+]1CCN(CC(=O)N2c3ccccc3C(=[NH+]c3c2nccc3)[O-])CC1,"[0, 1, 2, 3]"
C07509,KEGG,"{u'e-': 54, u'H': 6, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",0,"[6, 7]",[6.5],CC(=O)/C(=N/[O-])/C,"[-1, 0]"
C07510,KEGG,"{u'e-': 114, u'H': 30, u'C': 12, u'N': 2}","InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2",0,[30],[],C[N+](C)(C)CCCCCC[N+](C)(C)C,[2]
C07511,KEGG,"{u'e-': 94, u'H': 22, u'C': 11, u'N': 1}","InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3",1,"[21, 22]",[10.88],C[NH2+]C1(C)C2CCC(C2)C1(C)C,"[0, 1]"
C07512,KEGG,"{u'e-': 74, u'H': 20, u'C': 8, u'N': 1}","InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1",0,[20],[],CC[N+](CC)(CC)CC,[1]
C07513,KEGG,"{u'e-': 114, u'H': 18, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3",2,"[16, 17, 18]","[13.61, 9.28]",COc1cc(C(O)C(C)[NH3+])c(OC)cc1,"[-1, 0, 1]"
C07514,KEGG,"{u'e-': 74, u'H': 14, u'C': 9, u'N': 1}","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",1,"[13, 14]",[10.01],CC([NH3+])Cc1ccccc1,"[0, 1]"
C07515,KEGG,"{u'e-': 92, u'C': 2, u'F': 3, u'H': 1, u'Cl': 1, u'Br': 1}","InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",0,[1],[],FC(F)(F)C(Cl)Br,[0]
C07516,KEGG,"{u'e-': 90, u'C': 3, u'F': 5, u'H': 2, u'Cl': 1, u'O': 1}","InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H",0,[2],[],FC(F)OC(F)(F)C(F)Cl,[0]
C07517,KEGG,"{u'e-': 82, u'C': 3, u'F': 2, u'H': 4, u'Cl': 2, u'O': 1}","InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",0,[4],[],COC(F)(F)C(Cl)Cl,[0]
C07518,KEGG,"{u'e-': 90, u'C': 3, u'F': 5, u'H': 2, u'Cl': 1, u'O': 1}","InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H",0,[2],[],FC(F)OC(Cl)C(F)(F)F,[0]
C07519,KEGG,"{u'e-': 82, u'H': 2, u'C': 3, u'O': 1, u'F': 6}","InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H",0,[2],[],FC(F)OC(F)C(F)(F)F,[0]
C07520,KEGG,"{u'e-': 98, u'H': 3, u'C': 4, u'O': 1, u'F': 7}","InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",0,[3],[],FCOC(C(F)(F)F)C(F)(F)F,[0]
C07521,KEGG,"{u'e-': 130, u'C': 11, u'H': 18, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",0,"[18, 19, 20]","[3.8, 2.08]",CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"[0, 1, 2]"
C07522,KEGG,"{u'e-': 130, u'H': 16, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",0,"[16, 17]",[4.54],CCOC(=O)c1cncn1C(C)c1ccccc1,"[0, 1]"
C07523,KEGG,"{u'e-': 98, u'H': 18, u'C': 12, u'O': 1}","InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",1,"[17, 18]",[10.98],CC(C)c1cccc(C(C)C)c1O,"[-1, 0]"
C07524,KEGG,"{u'e-': 168, u'C': 18, u'F': 1, u'H': 13, u'Cl': 1, u'N': 3}","InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",0,"[13, 14, 15]","[6.57, 3.48]",Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)n12,"[0, 1, 2]"
C07525,KEGG,"{u'e-': 126, u'C': 13, u'Cl': 1, u'H': 17, u'O': 1, u'N': 1}","InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",1,"[16, 17]",[7.45],C[NH2+]C1(CCCCC1=O)c1ccccc1Cl,"[0, 1]"
C07526,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",1,"[24, 25, 26]","[8.42, 3.48]",CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C,"[0, 1, 2]"
C07527,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",0,"[11, 12]",[2.78],CCOC(=O)c1ccc(N)cc1,"[0, 1]"
C07528,KEGG,"{u'e-': 134, u'H': 23, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)",1,"[22, 23, 24]","[8.06, 3.13]",C[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C07529,KEGG,"{u'e-': 158, u'H': 29, u'C': 18, u'O': 1, u'N': 2}","InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)",1,"[28, 29, 30]","[8.8, 3.22]",CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C07530,KEGG,"{u'e-': 152, u'H': 29, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)",1,"[28, 29, 30, 31]","[9.4, 3.32, 0.09]",CCC[NH+](CC)C(CC)C(=O)Nc1c(C)cccc1C,"[0, 1, 2, 3]"
C07531,KEGG,"{u'e-': 120, u'H': 21, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)",1,"[20, 21, 22]","[9.05, 3.52]",CCC[NH2+]C(C)C(=O)Nc1ccccc1C,"[0, 1, 2]"
C07532,KEGG,"{u'e-': 150, u'H': 27, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1",1,"[26, 27, 28]","[8.62, 3.18]",CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C07533,KEGG,"{u'e-': 122, u'H': 20, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1",2,"[18, 19, 20]","[10.11, 9.47]",CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1,"[-1, 0, 1]"
C07534,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1",1,"[23, 24]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@]2(O)C#C,"[-1, 0]"
C07535,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,0,[12],[],c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,[0]
C07536,KEGG,"{u'e-': 122, u'H': 18, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",0,"[18, 19, 20]","[3.36, 1.63]",CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"[0, 1, 2]"
C07537,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",2,"[22, 23, 24]","[13.78, 9.19]",CCOc1c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-1, 0, 1]"
C07538,KEGG,"{u'e-': 130, u'H': 22, u'C': 17, u'N': 1}","InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",1,"[21, 22]",[9.8],CC(Cc1ccccc1)[NH+](C)Cc1ccccc1,"[0, 1]"
C07539,KEGG,"{u'e-': 124, u'H': 17, u'C': 13, u'O': 1, u'N': 3}","InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",0,"[17, 18]",[3.47],CN(C)c1c(C)n(C)n(c1=O)c1ccccc1,"[0, 1]"
C07540,KEGG,"{u'e-': 122, u'H': 19, u'C': 15, u'N': 2}","InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1",1,"[18, 19]",[8.71],C[NH+]1CCC[C@H]2[C@H]1Cc1c[nH]c3cccc2c13,"[0, 1]"
C07541,KEGG,"{u'e-': 142, u'H': 16, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1",1,"[15, 16, 17]","[8.26, 3.65]",C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)[O-],"[-1, 0, 1]"
C07542,KEGG,"{u'e-': 174, u'H': 26, u'C': 20, u'O': 1, u'N': 3}","InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1",1,"[25, 26]",[7.98],CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)C2=C1,"[0, 1]"
C07543,KEGG,"{u'e-': 174, u'H': 24, u'C': 19, u'O': 2, u'N': 3}","InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",1,"[23, 24, 25, 26]","[8.24, 5.37, 3.25]",C[C@@H](CO)NC(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(c34)C2=C1,"[0, 1, 2, 3]"
C07544,KEGG,"{u'e-': 308, u'H': 36, u'C': 33, u'O': 5, u'N': 5}","InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25?,26+,27?,32-,33+/m1/s1",2,"[34, 35, 36, 37]","[9.72, 8.08, 4.36]",C[NH+]1C[C@@H](C=C2C1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"[-1, 0, 1, 2]"
C07545,KEGG,"{u'e-': 308, u'H': 42, u'C': 32, u'O': 5, u'N': 5}","InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25?,26+,31?,32?/m1/s1",2,"[40, 41, 42, 43]","[9.72, 8.08, 4.5]",CC(C)CC1N2C(=O)C(NC(=O)[C@H]3C[NH+](C)[C@@H]4Cc5c[nH]c6cccc(c56)C4=C3)(OC2(O)[C@@H]2CCCN2C1=O)C(C)C,"[-1, 0, 1, 2]"
C07546,KEGG,"{u'e-': 158, u'H': 30, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2",0,[30],[],C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,[2]
C07547,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1",3,"[39, 40, 41, 42]","[9.16, 8.59, 8.05]",COc1c(O)c2c3[C@@H](Cc4cc(Oc5c(OC)cc6CC[NH+](C)[C@@H](Cc7ccc(O2)cc7)c6c5)c(O)cc4)[N+](C)(C)CCc3c1,"[-1, 0, 1, 2]"
C07548,KEGG,"{u'e-': 498, u'H': 72, u'C': 53, u'O': 12, u'N': 2}","InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2",0,[72],[],COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)cc2)cc1,[2]
C07549,KEGG,"{u'e-': 554, u'H': 78, u'C': 56, u'O': 16, u'N': 2}","InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2",0,[78],[],COc1cc(CC2c3c(OC)c(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,[2]
C07550,KEGG,"{u'e-': 552, u'H': 80, u'C': 58, u'O': 14, u'N': 2}","InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1",0,[80],[],COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,[2]
C07551,KEGG,"{u'e-': 314, u'H': 60, u'C': 35, u'O': 4, u'N': 2}","InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33?,34-,35-/m0/s1",0,[60],[],CC(=O)OC1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1,[2]
C07552,KEGG,"{u'e-': 182, u'H': 8, u'C': 12, u'Cl': 6}","InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7?,10-,11-/m0/s1",0,[8],[],ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@H](C=C4)C3[C@@]1(Cl)C2(Cl)Cl,[0]
C07553,KEGG,"{u'e-': 306, u'H': 58, u'C': 34, u'O': 4, u'N': 2}","InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32?,33-,34-/m0/s1",1,"[57, 58]",[9.65],CC(=O)OC1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCCCC1)[N+]1(C)CCCCC1,"[1, 2]"
C07554,KEGG,"{u'e-': 330, u'H': 62, u'C': 35, u'O': 4, u'N': 4}","InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33?,34-,35-/m0/s1",0,"[62, 63, 64]","[5.31, 4.71]",CC(=O)OC1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1,"[2, 3, 4]"
C07555,KEGG,"{u'e-': 80, u'H': 7, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",0,[7],[],COc1ccc(cc1)N(=O)=O,[0]
C07556,KEGG,"{u'e-': 290, u'H': 54, u'C': 32, u'O': 4, u'N': 2}","InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1",1,"[53, 54]",[7.96],CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCOCC1)[N+]1(CC=C)CCCC1,"[1, 2]"
C07557,KEGG,"{u'e-': 160, u'H': 4, u'C': 12, u'O': 2, u'Cl': 4}",InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,0,[4],[],Clc1cc2c(Oc3c(O2)cc(Cl)c(Cl)c3)cc1Cl,[0]
C07558,KEGG,"{u'e-': 154, u'C': 12, u'H': 20, u'O': 2, u'N': 2, u'S': 2}","InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)",0,"[20, 21, 22]","[3.74, 2.03]",CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O,"[0, 1, 2]"
C07559,KEGG,"{u'e-': 98, u'H': 15, u'C': 10, u'N': 1, u'Cl': 1}","InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3",1,"[14, 15]",[10.24],CC(C)([NH3+])Cc1ccc(Cl)cc1,"[0, 1]"
C07560,KEGG,"{u'e-': 132, u'H': 14, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3",0,[14],[],Cc1ccccc1n1c(C)nc2ccccc2c1=O,[0]
C07561,KEGG,"{u'e-': 74, u'C': 1, u'Cl': 4}","InChI=1S/CCl4/c2-1(3,4)5",0,[0],[],ClC(Cl)(Cl)Cl,[0]
C07564,KEGG,"{u'e-': 142, u'H': 25, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",1,"[24, 25, 26, 27]","[10.28, 4.99, 0.39]",CCC[NH+](CCC)CCc1c2CC(=O)Nc2ccc1,"[0, 1, 2, 3]"
C07565,KEGG,"{u'e-': 72, u'H': 9, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",0,"[9, 10, 11]","[5.87, 1.17]",CC(=O)Nc1ccccc1,"[0, 1, 2]"
C07566,KEGG,"{u'e-': 244, u'C': 28, u'F': 2, u'H': 30, u'O': 1, u'N': 3}","InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)",2,"[28, 29, 30, 31]","[12.67, 9.58, 2.92]",Fc1ccc(cc1)C(CCC[NH+]1CCC(CC1)n1c(=O)[nH]c2ccccc12)c1ccc(F)cc1,"[-1, 0, 1, 2]"
C07567,KEGG,"{u'e-': 232, u'C': 24, u'F': 1, u'H': 27, u'Cl': 1, u'O': 1, u'N': 4}","InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)",1,"[26, 27]",[8.78],Fc1ccc(cc1)n1cc(C2CC[NH+](CCN3CCNC3=O)CC2)c2cc(Cl)ccc12,"[0, 1]"
C07568,KEGG,"{u'e-': 216, u'C': 21, u'Cl': 1, u'H': 22, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",1,"[21, 22, 23, 24, 25]","[7.18, 4.33, 2.04, 0.38]",Clc1cc2c(CC(=O)N2)cc1CC[NH+]1CCN(CC1)c1nsc2ccccc12,"[0, 1, 2, 3, 4]"
C07569,KEGG,"{u'e-': 90, u'C': 7, u'H': 10, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",2,"[8, 9, 10, 11]","[13.03, 9.17, 0.21]",CCCc1cc(O)nc(=S)[nH]1,"[-2, -1, 0, 1]"
C07570,KEGG,"{u'e-': 142, u'H': 19, u'C': 17, u'N': 3}","InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",0,"[19, 20, 21]","[6.67, 5.36]",CN1CCN2C(C1)c1ccccc1Cc1c2nccc1,"[0, 1, 2]"
C07571,KEGG,"{u'e-': 168, u'C': 15, u'F': 3, u'H': 22, u'O': 2, u'N': 2}","InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",1,"[21, 22, 23]","[9.16, 1.52]",COCCCC/C(=N\OCC[NH3+])/c1ccc(cc1)C(F)(F)F,"[0, 1, 2]"
C07572,KEGG,"{u'e-': 172, u'C': 20, u'F': 1, u'H': 22, u'O': 1, u'N': 2}","InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",1,"[21, 22]",[9.78],C[NH+](C)CCCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,"[0, 1]"
C07573,KEGG,"{u'e-': 152, u'C': 12, u'H': 13, u'O': 2, u'N': 5, u'S': 1}","InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+",1,"[12, 13, 14, 15]","[10.03, 3.43, 0.59]",Nc1cc(N)c(cc1)N=Nc1ccc(cc1)S(=O)(=O)N,"[-1, 0, 1, 2]"
C07574,KEGG,"{u'e-': 240, u'C': 16, u'H': 9, u'O': 9, u'N': 4, u'S': 2}","InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;",1,"[8, 9, 10]","[12.62, 1.78]",[O-]C(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-],"[-4, -3, -2]"
C07575,KEGG,"{u'e-': 134, u'H': 26, u'C': 17, u'N': 1}","InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",1,"[25, 26]",[10.64],C1CC[NH+](CC1)C1(CCCCC1)c1ccccc1,"[0, 1]"
C07576,KEGG,"{u'e-': 150, u'C': 12, u'H': 16, u'O': 4, u'N': 2, u'P': 1}","InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)",1,"[15, 16, 17, 18]","[9.54, 6.71, 1.74]",C[NH+](C)CCc1c[nH]c2cccc(OP(=O)([O-])[O-])c12,"[-2, -1, 0, 1]"
C07577,KEGG,"{u'e-': 104, u'H': 16, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",1,"[15, 16]",[10.14],C[NH2+]C(C)Cc1cc2c(OCO2)cc1,"[0, 1]"
C07578,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1",2,"[28, 29, 30]","[10.58, 9.13]",CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(=C)C)c(O)c1,"[-2, -1, 0]"
C07580,KEGG,"{u'e-': 168, u'H': 26, u'C': 21, u'O': 2}","InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3",1,"[25, 26]",[9.32],CCCCCc1cc(O)c2c(OC(C)(C)c3c2cc(C)cc3)c1,"[-1, 0]"
C07581,KEGG,"{u'e-': 68, u'H': 4, u'C': 6, u'N': 4}",InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,0,"[4, 5]",[2.47],c1cnc2ncncc2n1,"[0, 1]"
C07582,KEGG,"{u'e-': 162, u'H': 11, u'C': 14, u'O': 3, u'N': 6}","InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)",1,"[10, 11, 12, 13, 14]","[7.59, 4.72, 2.29, 1.55]",Nc1nc2ncc(CNc3ccc(cc3)C(=O)[O-])nc2c(=O)[nH]1,"[-2, -1, 0, 1, 2]"
C07584,KEGG,"{u'e-': 116, u'H': 9, u'C': 15, u'O': 2}","InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",0,"[9, 10]",[4.88],O=C1[C-](C(=O)c2ccccc12)c1ccccc1,"[-1, 0]"
C07585,KEGG,"{u'e-': 94, u'H': 9, u'C': 8, u'O': 2, u'N': 3}","InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)",1,"[8, 9, 10, 11]","[12.43, 5.13, 3.01]",CC(=O)NNC(=O)c1ccncc1,"[-1, 0, 1, 2]"
C07586,KEGG,"{u'e-': 190, u'H': 21, u'C': 20, u'O': 4, u'Cl': 1}","InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",0,[21],[],CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1,[0]
C07587,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1",1,"[4, 5, 6]","[13.23, 2.79]",Oc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C07588,KEGG,"{u'e-': 102, u'H': 8, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",2,"[6, 7, 8, 9, 10]","[9.71, 7.45, 3.38, 1.11]",Oc1ccccc1C(=O)NCC(=O)[O-],"[-3, -2, -1, 0, 1]"
C07589,KEGG,"{u'e-': 196, u'C': 17, u'F': 3, u'H': 14, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",1,"[13, 14]",[10.7],Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F,"[-1, 0]"
C07590,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'S': 1, u'O': 4}","InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",0,[14],[],CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1,[0]
C07591,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",0,"[13, 14, 15]","[5.65, 1.5]",CCOc1ccc(NC(=O)C)cc1,"[0, 1, 2]"
C07592,KEGG,"{u'e-': 212, u'H': 25, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",0,"[25, 26, 27]","[5.59, 3.15]",COc1c(OC)c(OC)c2c(CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc23)c1,"[0, 1, 2]"
C07593,KEGG,"{u'e-': 208, u'H': 22, u'C': 23, u'O': 6}","InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",1,"[21, 22]",[11.8],COc1c(OC)cc2[C@H]3[C@@H](COc2c1)Oc1c(ccc2c1C[C@@H](O2)C(=C)C)C3=O,"[-1, 0]"
C07594,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1",0,[28],[],CC(=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C/C=C\C=C)C1(C)C)C,[0]
C07596,KEGG,"{u'e-': 172, u'H': 17, u'C': 15, u'O': 4, u'N': 5}","InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H",0,"[17, 18, 19, 20]","[6.81, 5.19, 2.38]",NC(=O)c1cc[n+](COCn2ccc(C=[N+]=O)cc2=CNO)cc1,"[2, 3, 4, 5]"
C07597,KEGG,"{u'e-': 304, u'H': 49, u'C': 25, u'O': 8, u'N': 6}","InChI=1S/C25H45N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3",4,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[10.23, 8.87, 8.4, 7.94, 6.72, 6.14, 4.44, 3.85]",CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C07598,KEGG,"{u'e-': 94, u'H': 4, u'C': 4, u'S': 2, u'O': 4}","InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",2,"[2, 3, 4, 5, 6]","[10.09, 9.32, 5.45, 3.37]",[O-]C(=O)C(S)C(S)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C07599,KEGG,"{u'e-': 78, u'H': 4, u'C': 5, u'O': 2, u'N': 4}","InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)",1,"[3, 4, 5]","[8.87, 5.28]",O=c1[nH]c2c(cn[nH]2)c(=O)[nH]1,"[-1, 0, 1]"
C07600,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'S': 2, u'O': 1}","InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2",0,[10],[],C=CCSS(=O)CC=C,[0]
C07601,KEGG,"{u'e-': 216, u'H': 24, u'C': 20, u'O': 9}","InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18-,19-,20-/m1/s1",2,"[22, 23, 24]","[12.37, 11.77]",C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@@]63[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O,"[-2, -1, 0]"
C07602,KEGG,"{u'e-': 224, u'H': 24, u'C': 20, u'O': 10}","InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17-,18?,19-,20-/m1/s1",3,"[21, 22, 23, 24]","[13.55, 12.31, 11.71]",C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)[C@@]63[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O,"[-3, -2, -1, 0]"
C07603,KEGG,"{u'e-': 232, u'H': 24, u'C': 20, u'O': 11}","InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17-,18?,19-,20-/m1/s1",3,"[21, 22, 23, 24]","[13.38, 12.29, 11.7]",C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O,"[-3, -2, -1, 0]"
C07604,KEGG,"{u'e-': 224, u'H': 24, u'C': 20, u'O': 10}","InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18-,19-,20-/m1/s1",3,"[21, 22, 23, 24]","[13.88, 12.36, 11.76]",C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O,"[-3, -2, -1, 0]"
C07605,KEGG,"{u'e-': 172, u'H': 18, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15-/m0/s1",2,"[16, 17, 18]","[13.78, 11.97]",CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@]32C(=O)O[C@@H]2OC(=O)[C@H](O)[C@@]132,"[-2, -1, 0]"
C07606,KEGG,"{u'e-': 260, u'H': 13, u'C': 30, u'O': 8}","InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3",4,"[9, 10, 11, 12, 13, 14, 15, 16]","[9.19, 8.69, 8.25, 7.79, 7.0, 6.04, 3.36]",Cc1cc(O)c2c(O)c3C(=CC(=O)c4c3c3c2c1c1c(C)cc(O)c2c([O-])c5C(=CC(=O)c4c5c3c12)[O-])[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C07607,KEGG,"{u'e-': 628, u'H': 76, u'C': 55, u'O': 13, u'N': 17}","InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)",1,"[75, 76, 77, 78, 79, 80, 81, 82, 83]","[11.9, 4.94, 4.49, 4.15, 3.86, 3.56, 3.23, 2.78]",CC(C)CC([NH+]=C([O-])CNC(=O)C(Cc1ccc(O)cc1)[NH+]=C([O-])C(CO)[NH+]=C([O-])C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)[NH+]=C([O-])C1CCC(=[NH+]1)[O-])C(=[NH+]C(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=[NH+]CC(=O)N)[O-])[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C07608,KEGG,"{u'e-': 294, u'H': 52, u'C': 35, u'O': 4}","InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1",0,"[52, 53]",[3.82],CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O,"[0, 1]"
C07609,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15+/m0/s1",0,[20],[],C/C/1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(=C)[C@@H]2CC1,[0]
C07610,KEGG,"{u'e-': 252, u'H': 22, u'C': 25, u'O': 10}","InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3",4,"[18, 19, 20, 21, 22]","[12.29, 10.02, 9.28, 7.75]",COc1c(O)ccc(c1)C1Oc2c(OC1CO)ccc(c2)C1Oc2cc(O)cc(O)c2C(=O)C1O,"[-4, -3, -2, -1, 0]"
C07612,KEGG,"{u'e-': 646, u'H': 85, u'C': 59, u'O': 12, u'N': 16}","InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)",1,"[84, 85, 86, 87, 88, 89, 90, 91, 92]","[11.9, 5.0, 4.5, 4.16, 3.86, 3.57, 3.25, 2.82]",CCNC(=O)C1CCCN1C(=O)C(CCCNC(=[NH2+])N)[NH+]=C([O-])C(CC(C)C)[NH+]=C([O-])C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)[NH+]=C([O-])C(CO)[NH+]=C([O-])C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)[NH+]=C([O-])C1CCC(=[NH+]1)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C07613,KEGG,"{u'e-': 702, u'H': 84, u'C': 66, u'O': 13, u'N': 17}","InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)",1,"[83, 84, 85, 86, 87, 88, 89, 90, 91]","[11.9, 4.98, 4.49, 4.15, 3.85, 3.56, 3.24, 2.8]",CC(C)CC([NH+]=C([O-])C(Cc1cc2ccccc2cc1)NC(=O)C(Cc1ccc(O)cc1)[NH+]=C([O-])C(CO)[NH+]=C([O-])C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)[NH+]=C([O-])C1CCC(=[NH+]1)[O-])C(=[NH+]C(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=[NH+]CC(=O)N)[O-])[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C07615,KEGG,"{u'e-': 98, u'C': 7, u'H': 10, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",0,[10],[],CCOC(=O)n1ccn(C)c1=S,[0]
C07616,KEGG,"{u'e-': 136, u'H': 18, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3",0,"[18, 19, 20]","[4.62, 3.79]",CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1,"[0, 1, 2]"
C07617,KEGG,"{u'e-': 124, u'H': 16, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)",0,"[16, 17, 18]","[4.41, 3.56]",CCC1(CCC(=O)NC1=O)c1ccc(N)cc1,"[0, 1, 2]"
C07618,KEGG,"{u'e-': 168, u'H': 26, u'C': 21, u'O': 2}","InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",0,[26],[],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2,[0]
C07619,KEGG,"{u'e-': 198, u'H': 32, u'C': 25, u'O': 2}","InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC3CCCC3)c4)[C@@H]1CC[C@@]2(O)C#C,[0]
C07620,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+",2,"[18, 19, 20]","[9.73, 9.13]",CC/C(=C(/CC)\c1ccc(O)cc1)/c1ccc(O)cc1,"[-2, -1, 0]"
C07621,KEGG,"{u'e-': 154, u'H': 21, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)",0,"[21, 22]",[4.53],CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)[O-],"[-1, 0]"
C07622,KEGG,"{u'e-': 180, u'C': 16, u'F': 3, u'H': 14, u'O': 1, u'N': 5}","InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",1,"[13, 14, 15, 16]","[12.71, 2.27, 0.43]",C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1,"[-1, 0, 1, 2]"
C07624,KEGG,"{u'e-': 152, u'H': 18, u'C': 14, u'O': 1, u'N': 6}","InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",0,"[18, 19, 20]","[5.61, 0.68]",Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1,"[0, 1, 2]"
C07625,KEGG,"{u'e-': 172, u'H': 28, u'C': 18, u'N': 3, u'Cl': 1}","InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",2,"[26, 27, 28]","[10.32, 7.29]",CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12,"[0, 1, 2]"
C07626,KEGG,"{u'e-': 188, u'C': 20, u'Cl': 1, u'H': 23, u'O': 1, u'N': 3}","InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)",2,"[21, 22, 23, 24]","[10.23, 9.12, 6.46]",CC[NH+](CC)Cc1c(O)ccc(Nc2ccnc3cc(Cl)ccc23)c1,"[-1, 0, 1, 2]"
C07627,KEGG,"{u'e-': 140, u'H': 22, u'C': 15, u'O': 1, u'N': 3}","InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3",1,"[21, 22, 23, 24]","[10.2, 4.09, 0.6]",COc1cc2cccnc2c(NC(C)CCC[NH3+])c1,"[0, 1, 2, 3]"
C07628,KEGG,"{u'e-': 186, u'H': 32, u'C': 23, u'O': 2}","InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1",0,[32],[],CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C07629,KEGG,"{u'e-': 170, u'H': 30, u'C': 22, u'O': 1}","InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1",0,[30],[],CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,[0]
C07630,KEGG,"{u'e-': 162, u'C': 12, u'H': 13, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",0,"[13, 14, 15, 16]","[6.12, 2.55, 1.72]",COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC,"[-1, 0, 1, 2]"
C07631,KEGG,"{u'e-': 134, u'H': 18, u'C': 11, u'N': 5, u'Cl': 1}","InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",2,"[16, 17, 18]","[10.4, 8.18]",CC(C)NC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1,"[0, 1, 2]"
C07632,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17?,18-,19-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2O,[0]
C07633,KEGG,"{u'e-': 194, u'C': 17, u'F': 6, u'H': 17, u'O': 1, u'N': 2}","InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2",2,"[15, 16, 17]","[13.79, 9.46]",OC(C1CCCC[NH2+]1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F,"[-1, 0, 1]"
C07634,KEGG,"{u'e-': 262, u'C': 26, u'F': 3, u'H': 31, u'Cl': 2, u'O': 1, u'N': 1}","InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m0/s1",1,"[30, 31]",[10.05],CCCC[NH+](CCCC)CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F,"[0, 1]"
C07635,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C07636,KEGG,"{u'e-': 180, u'C': 9, u'I': 2, u'H': 5, u'O': 1, u'N': 1}","InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",1,"[4, 5, 6]","[7.39, 3.34]",Oc1c(I)cc(I)c2cccnc12,"[-1, 0, 1]"
C07637,KEGG,"{u'e-': 168, u'C': 14, u'Cl': 2, u'H': 11, u'O': 4, u'N': 1}","InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3",1,"[10, 11]",[13.09],CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,"[-1, 0]"
C07638,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/2C6H10O7.3Na.9H2O.3O.2Sb.3H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;9*1H2;;;;;;;;/q2*-2;;;;;;;;;;;;;;;;2*+2;;;/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;/m11..................../s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C07639,KEGG,"{u'e-': 300, u'C': 15, u'I': 3, u'H': 12, u'O': 4, u'N': 1}","InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1",2,"[10, 11, 12, 13]","[9.45, 7.44, 0.72]",[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C07640,KEGG,"{u'e-': 132, u'C': 10, u'Cl': 1, u'H': 18, u'O': 2, u'N': 3}","InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)",0,"[18, 19]",[4.51],CC1CCC(CC1)NC(=O)N(CCCl)N=O,"[0, 1]"
C07641,KEGG,"{u'e-': 100, u'C': 6, u'H': 12, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",0,[12],[],S=P(N1CC1)(N1CC1)N1CC1,[0]
C07642,KEGG,"{u'e-': 108, u'H': 13, u'C': 9, u'N': 6}",InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2,1,"[12, 13, 14]","[7.48, 0.82]",C1CN1c1nc([nH+]c(n1)N1CC1)N1CC1,"[0, 1, 2]"
C07643,KEGG,"{u'e-': 144, u'C': 7, u'Cl': 2, u'H': 15, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)",2,"[13, 14, 15, 16]","[13.06, 10.68, 0.01]",OC1CCOP(=O)(N1)N(CCCl)CCCl,"[-2, -1, 0, 1]"
C07644,KEGG,"{u'e-': 142, u'C': 7, u'Cl': 2, u'H': 13, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)",0,"[13, 14, 15]","[4.49, 2.58]",ClCCN(CCCl)P1(=O)NC(=O)CCO1,"[0, 1, 2]"
C07645,KEGG,"{u'e-': 144, u'C': 7, u'Cl': 2, u'H': 15, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)",1,"[14, 15]",[13.71],NP(=O)(OCCC=O)N(CCCl)CCCl,"[-1, 0]"
C07646,KEGG,"{u'e-': 152, u'C': 7, u'Cl': 2, u'H': 14, u'O': 4, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)",1,"[13, 14, 15]","[13.71, 4.49]",NP(=O)(OCCC(=O)[O-])N(CCCl)CCCl,"[-2, -1, 0]"
C07647,KEGG,"{u'e-': 114, u'C': 4, u'Cl': 2, u'H': 10, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)",0,"[10, 11]",[5.44],NP(=O)([O-])N(CCCl)CCCl,"[-1, 0]"
C07648,KEGG,"{u'e-': 86, u'H': 5, u'C': 5, u'S': 1, u'N': 5}","InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",1,"[4, 5, 6, 7]","[12.77, 6.19, 1.11]",Nc1nc2c([nH]cn2)c(=S)[nH]1,"[-1, 0, 1, 2]"
C07649,KEGG,"{u'e-': 66, u'C': 4, u'F': 1, u'H': 3, u'O': 2, u'N': 2}","InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",2,"[1, 2, 3]","[13.8, 11.13]",Fc1c[nH]c(=O)[nH]c1=O,"[-2, -1, 0]"
C07650,KEGG,"{u'e-': 136, u'C': 9, u'F': 2, u'H': 11, u'O': 4, u'N': 3}","InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",1,"[10, 11, 12, 13]","[11.52, 5.38, 1.89]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,"[-1, 0, 1, 2]"
C07651,KEGG,"{u'e-': 74, u'H': 16, u'C': 5, u'S': 1, u'N': 2}","InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",3,"[13, 14, 15, 16]","[11.11, 9.52, 8.56]",[NH3+]CCC[NH2+]CCS,"[-1, 0, 1, 2]"
C07652,KEGG,"{u'e-': 232, u'H': 35, u'C': 29, u'O': 2, u'N': 1}","InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",1,"[34, 35, 36]","[12.87, 4.89]",CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C,"[-1, 0, 1]"
C07653,KEGG,"{u'e-': 142, u'C': 11, u'F': 3, u'H': 11, u'O': 3, u'N': 2}","InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",0,"[11, 12, 13]","[4.01, 0.95]",CC(C)C(=O)Nc1cc(c(cc1)N(=O)=O)C(F)(F)F,"[0, 1, 2]"
C07654,KEGG,"{u'e-': 232, u'H': 22, u'C': 22, u'O': 8, u'N': 2}","InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1",5,"[17, 18, 19, 20, 21, 22, 23]","[13.78, 12.4, 8.72, 7.9, 7.12, 1.59]",CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(cccc4O)C3=C)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C07655,KEGG,"{u'e-': 180, u'H': 24, u'C': 13, u'O': 9, u'N': 1}","InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1",4,"[20, 21, 22, 23, 24]","[13.36, 12.74, 11.1, 7.92]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H](C=O)[C@@](O)(C=O)[C@H](C)O,"[-3, -2, -1, 0, 1]"
C07656,KEGG,"{u'e-': 260, u'H': 48, u'C': 21, u'O': 7, u'N': 5}","InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",8,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[13.84, 13.16, 12.55, 10.18, 9.67, 9.23, 8.76, 7.83]",C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C07657,KEGG,"{u'e-': 258, u'H': 46, u'C': 21, u'O': 7, u'N': 5}","InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.84, 13.16, 12.55, 9.97, 9.4, 8.97, 8.51, 7.53]",CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(=CC[C@H]2[NH3+])C[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C07658,KEGG,"{u'e-': 130, u'C': 10, u'H': 9, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",0,"[9, 10, 11]","[6.99, 2.01]",Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1,"[-1, 0, 1]"
C07659,KEGG,"{u'e-': 208, u'C': 17, u'H': 11, u'O': 5, u'N': 3, u'S': 2}","InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)",1,"[10, 11, 12, 13, 14]","[13.67, 6.77, 2.91, 0.59]",[O-]C(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1,"[-3, -2, -1, 0, 1]"
C07660,KEGG,"{u'e-': 190, u'C': 18, u'F': 1, u'H': 19, u'O': 4, u'N': 3}","InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1",0,"[19, 20, 21]","[6.2, 5.45]",C[C@H]1COc2c3n1cc(C(=O)[O-])c(=O)c3cc(F)c2N1CCN(C)CC1,"[-1, 0, 1]"
C07661,KEGG,"{u'e-': 198, u'C': 19, u'F': 1, u'H': 22, u'O': 4, u'N': 3}","InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)",1,"[21, 22, 23]","[8.73, 5.69]",COc1c2n(cc(C(=O)[O-])c(=O)c2cc(F)c1N1CC[NH2+]C(C)C1)C1CC1,"[-1, 0, 1]"
C07662,KEGG,"{u'e-': 206, u'C': 19, u'F': 2, u'H': 22, u'O': 3, u'N': 4}","InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",1,"[21, 22, 23, 24]","[8.79, 5.75, 1.13]",C[C@H]1CN(C[C@@H](C)[NH2+]1)c1c(F)c(N)c2c(=O)c(cn(C3CC3)c2c1F)C(=O)[O-],"[-1, 0, 1, 2]"
C07663,KEGG,"{u'e-': 212, u'C': 21, u'F': 1, u'H': 24, u'O': 4, u'N': 3}","InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)",1,"[23, 24, 25]","[9.42, 5.69]",COc1c2n(cc(C(=O)[O-])c(=O)c2cc(F)c1N1CC2CCC[NH2+]C2C1)C1CC1,"[-1, 0, 1]"
C07664,KEGG,"{u'e-': 214, u'C': 20, u'F': 3, u'H': 15, u'O': 3, u'N': 4}","InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+",1,"[14, 15, 16, 17]","[9.44, 5.41, 1.93]",[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1c(F)cc2c(=O)c(cn(c3c(F)cc(F)cc3)c2n1)C(=O)[O-],"[-1, 0, 1, 2]"
C07665,KEGG,"{u'e-': 88, u'H': 10, u'C': 8, u'S': 1, u'N': 2}","InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",1,"[9, 10, 11]","[7.19, 3.83]",CCc1nccc(c1)C(=S)N,"[-1, 0, 1]"
C07666,KEGG,"{u'e-': 130, u'C': 12, u'H': 12, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",0,"[12, 13, 14]","[2.39, 1.57]",Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,"[0, 1, 2]"
C07667,KEGG,"{u'e-': 274, u'H': 30, u'C': 30, u'O': 8}","InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3",6,"[24, 25, 26, 27, 28, 29, 30]","[12.37, 11.77, 9.32, 8.74, 8.29, 7.8]",CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C07668,KEGG,"{u'e-': 126, u'H': 11, u'C': 9, u'N': 4, u'Cl': 2}","InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)",1,"[10, 11, 12]","[8.48, 3.01]",Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1,"[0, 1, 2]"
C07669,KEGG,"{u'e-': 262, u'C': 24, u'H': 33, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",1,"[32, 33, 34, 35]","[9.98, 2.85, 2.23]",CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC2CCC(C)CC2)C1=O,"[-2, -1, 0, 1]"
C07670,KEGG,"{u'e-': 244, u'H': 35, u'C': 27, u'O': 4, u'N': 2}","InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",0,"[35, 36, 37, 38, 39]","[5.7, 4.25, 3.59, 2.63]",CCOc1c(ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C07671,KEGG,"{u'e-': 704, u'H': 87, u'C': 66, u'O': 12, u'N': 18}","InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)",1,"[86, 87, 88, 89, 90, 91, 92, 93, 94]","[11.9, 4.86, 4.39, 4.06, 3.77, 3.48, 3.16, 2.71]",CCNC(=O)C1CCCN1C(=O)C(CCCNC(=[NH2+])N)[NH+]=C([O-])C(CC(C)C)[NH+]=C([O-])C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C(Cc1ccc(O)cc1)[NH+]=C([O-])C(CO)[NH+]=C([O-])C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)[NH+]=C([O-])C1CCC(=[NH+]1)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C07672,KEGG,"{u'e-': 54, u'H': 9, u'C': 2, u'N': 5}","InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",2,"[7, 8, 9]","[12.06, 10.11]",NC(=[NH2+])NC(=[NH2+])N,"[0, 1, 2]"
C07673,KEGG,"{u'e-': 110, u'H': 17, u'C': 10, u'N': 5}","InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)",2,"[15, 16, 17]","[11.97, 9.87]",NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1,"[0, 1, 2]"
C07674,KEGG,"{u'e-': 86, u'H': 17, u'C': 6, u'N': 5}","InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)",2,"[15, 16, 17]","[12.13, 10.07]",CCCCNC(=[NH2+])NC(=[NH2+])N,"[0, 1, 2]"
C07675,KEGG,"{u'e-': 188, u'C': 19, u'H': 20, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",0,"[20, 21, 22]","[5.66, 4.21]",CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1,"[0, 1, 2]"
C07677,KEGG,"{u'e-': 182, u'H': 29, u'C': 18, u'O': 4, u'N': 2}","InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H",1,"[28, 29, 30, 31]","[9.57, 5.15, 1.56]",CCCC(=O)Nc1cc(C(=O)C)c(OCC(O)C[NH2+]C(C)C)cc1,"[0, 1, 2, 3]"
C07693,KEGG,"{u'e-': 160, u'C': 16, u'Cl': 1, u'H': 17, u'O': 3, u'N': 1}","InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2",4,"[13, 14, 15, 16, 17]","[12.09, 10.4, 9.71, 8.12]",Oc1ccc(cc1)C1C[NH2+]CCc2c(Cl)c(O)c(O)cc12,"[-3, -2, -1, 0, 1]"
C07695,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;,0,[0],[],[C]#N,[0]
C07699,KEGG,"{u'e-': 206, u'H': 24, u'C': 20, u'O': 6, u'N': 2}","InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3",0,[24],[],COC(=O)C1C(c2ccccc2N(=O)=O)C(=C(C)N=C1C)C(=O)OCC(C)C,[0]
C07701,KEGG,"{u'e-': 226, u'H': 27, u'C': 24, u'O': 5, u'N': 2}","InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1",0,"[27, 28, 29]","[5.36, 3.53]",CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O,"[-1, 0, 1]"
C07704,KEGG,"{u'e-': 266, u'H': 33, u'C': 27, u'O': 7, u'N': 2}","InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1",0,"[33, 34, 35]","[5.2, 3.46]",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)[O-],"[-1, 0, 1]"
C07706,KEGG,"{u'e-': 200, u'H': 31, u'C': 19, u'O': 5, u'N': 2}","InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1",0,"[31, 32, 33]","[5.48, 3.79]",CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C(=O)OCC,"[-1, 0, 1]"
C07707,KEGG,"{u'e-': 200, u'H': 31, u'C': 19, u'O': 5, u'N': 2}","InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1",0,"[31, 32, 33]","[5.48, 3.79]",CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])C(=O)OCC,"[-1, 0, 1]"
C07708,KEGG,"{u'e-': 112, u'H': 18, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1",2,"[16, 17, 18]","[12.9, 7.6]",OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,"[-1, 0, 1]"
C07709,KEGG,"{u'e-': 322, u'H': 34, u'C': 33, u'O': 6, u'N': 6}","InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)",1,"[33, 34, 35]","[7.4, 1.72]",CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,"[-1, 0, 1]"
C07710,KEGG,"{u'e-': 272, u'H': 29, u'C': 33, u'O': 2, u'N': 4}","InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",0,"[29, 30, 31, 32]","[6.13, 4.78, 3.65]",CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)c1ccccc1C(=O)[O-])c1nc2ccccc2n1C,"[-1, 0, 1, 2]"
C07711,KEGG,"{u'e-': 214, u'H': 44, u'C': 27, u'O': 1}","InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)/C=C\C1=C(C)CC[C@H](O)C1,[0]
C07712,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19?,22-,23?,24?,25+,27+/m0/s1",1,"[43, 44]",[13.85],CC(CC[C@@H](O)C(C)(C)O)C1CCC2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C,"[-1, 0]"
C07713,KEGG,"{u'e-': 190, u'H': 20, u'C': 18, u'O': 6, u'N': 2}","InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3",0,[20],[],CCOC(=O)C1=C(C)N=C(C)C(C1c1cc(ccc1)N(=O)=O)C(=O)OC,[0]
C07714,KEGG,"{u'e-': 100, u'H': 9, u'C': 6, u'O': 6, u'N': 1}","InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1",1,"[8, 9]",[13.34],O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)ON(=O)=O,"[-1, 0]"
C07715,KEGG,"{u'e-': 88, u'H': 10, u'C': 13}","InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",0,[10],[],C1c2ccccc2c2ccccc12,[0]
C07717,KEGG,"{u'e-': 104, u'H': 10, u'C': 13, u'O': 2}","InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2",2,"[8, 9, 10]","[12.62, 9.22]",Oc1c(O)c2c(Cc3ccccc23)cc1,"[-2, -1, 0]"
C07718,KEGG,"{u'e-': 120, u'H': 9, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/b10-5-,11-6-",1,"[8, 9, 10]","[11.59, 3.59]",[O-]C(=O)C(=O)CC=C1C(=O)Cc2ccccc12,"[-2, -1, 0]"
C07719,KEGG,"{u'e-': 84, u'H': 8, u'C': 10, u'O': 2}","InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2",1,"[7, 8]",[7.68],O=CC1Cc2ccccc2C1=O,"[-1, 0]"
C07720,KEGG,"{u'e-': 78, u'H': 8, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2",1,"[7, 8]",[13.87],OC1CC(=O)c2ccccc12,"[-1, 0]"
C07721,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1",1,"[11, 12]",[13.26],O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2,"[-1, 0]"
C07722,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H",1,"[9, 10]",[13.19],OC1C=CC2=C(C1O)c1ccccc1C2=O,"[-1, 0]"
C07723,KEGG,"{u'e-': 102, u'H': 8, u'C': 13, u'O': 2}","InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H",1,"[7, 8]",[8.56],Oc1cccc2c1c1ccccc1C2=O,"[-1, 0]"
C07724,KEGG,"{u'e-': 104, u'H': 10, u'C': 13, u'O': 2}","InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2",2,"[8, 9, 10]","[12.65, 9.29]",Oc1c(O)c2c(cc1)c1ccccc1C2,"[-2, -1, 0]"
C07725,KEGG,"{u'e-': 120, u'H': 9, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/b9-5+,11-6-",1,"[8, 9, 10]","[11.52, 3.47]",[O-]C(=O)C(=O)CC=C1Cc2ccccc2C1=O,"[-2, -1, 0]"
C07726,KEGG,"{u'e-': 84, u'H': 8, u'C': 10, u'O': 2}","InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2",1,"[7, 8]",[7.34],OC1=C(C=O)c2ccccc2C1,"[-1, 0]"
C07727,KEGG,"{u'e-': 70, u'H': 8, u'C': 9, u'O': 1}","InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2",0,[8],[],O=C1Cc2ccccc2C1,[0]
C07728,KEGG,"{u'e-': 78, u'H': 8, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2",0,[8],[],O=C1Cc2ccccc2CO1,[0]
C07729,KEGG,"{u'e-': 88, u'H': 8, u'C': 12, u'O': 1}",InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,0,[8],[],o1c2c(cccc2)c2c1cccc2,[0]
C07731,KEGG,"{u'e-': 122, u'H': 9, u'C': 12, u'O': 5}","InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+",2,"[7, 8, 9, 10]","[11.52, 7.2, 3.22]",OC(=CC=CC(=O)C(=O)[O-])c1ccccc1O,"[-3, -2, -1, 0]"
C07732,KEGG,"{u'e-': 96, u'H': 8, u'C': 12, u'O': 2}",InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,0,[8],[],O1c2ccccc2Oc2ccccc12,[0]
C07733,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'O': 4}","InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H",2,"[7, 8, 9, 10]","[12.08, 10.26, 6.89]",Oc1c(O)c(Oc2ccccc2[O-])ccc1,"[-3, -2, -1, 0]"
C07734,KEGG,"{u'e-': 130, u'H': 9, u'C': 12, u'O': 6}","InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+",2,"[7, 8, 9, 10]","[11.28, 10.17, 2.91]",Oc1ccccc1OC(=O)CC=CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C07736,KEGG,"{u'e-': 106, u'H': 5, u'C': 2, u'O': 7, u'P': 2}","InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",3,"[2, 3, 4, 5, 6, 7]","[13.33, 8.14, 7.43, 1.46, 0.7]",CC(O)(P(=O)(O)[O-])P(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1]"
C07740,KEGG,"{u'e-': 184, u'H': 30, u'C': 21, u'O': 1, u'N': 3}","InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)",2,"[28, 29, 30, 31]","[13.03, 10.66, 3.12]",CC(C)[NH+](CCC(C(=O)N)(c1ccccc1)c1ccccn1)C(C)C,"[-1, 0, 1, 2]"
C07743,KEGG,"{u'e-': 226, u'C': 22, u'H': 26, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)",0,"[26, 27, 28]","[6.77, 3.34]",CCOC(=O)Nc1cc2c(Sc3ccccc3N2C(=O)CC[NH+]2CCOCC2)cc1,"[1, 2, 3]"
C07750,KEGG,"{u'e-': 178, u'H': 32, u'C': 22, u'O': 1, u'N': 1}","InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1",2,"[30, 31, 32]","[11.01, 10.28]",CC(C)[NH+](CC[C@@H](c1ccccc1)c1c(O)ccc(C)c1)C(C)C,"[-1, 0, 1]"
C07751,KEGG,"{u'e-': 234, u'C': 19, u'H': 28, u'O': 5, u'N': 3, u'S': 2}","InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",3,"[25, 26, 27, 28]","[10.78, 10.15, 8.99]",C[NH+](CCOc1ccc(NS(=O)(=O)C)cc1)CCc1ccc(NS(=O)(=O)C)cc1,"[-2, -1, 0, 1]"
C07752,KEGG,"{u'e-': 130, u'C': 4, u'H': 11, u'O': 7, u'N': 1, u'P': 2}","InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)",4,"[7, 8, 9, 10, 11, 12, 13]","[13.14, 9.91, 8.13, 7.43, 1.45, 0.69]",[NH3+]CCCC(O)(P(=O)(O)[O-])P(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C07753,KEGG,"{u'e-': 210, u'C': 20, u'H': 37, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3",2,"[35, 36, 37]","[10.4, 9.72]",CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1,"[-1, 0, 1]"
C07755,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2,0,[0],[],[Cl-],[-1]
C07756,KEGG,"{u'e-': 142, u'C': 10, u'H': 12, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1",1,"[11, 12, 13]","[7.39, 3.42]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H]([NH3+])C2=O)C(=O)[O-],"[-1, 0, 1]"
C07758,KEGG,"{u'e-': 216, u'C': 15, u'F': 3, u'H': 14, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)",3,"[11, 12, 13, 14]","[10.83, 9.98, 9.04]",NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,"[-3, -2, -1, 0]"
C07759,KEGG,"{u'e-': 222, u'C': 15, u'Cl': 1, u'H': 13, u'O': 4, u'N': 3, u'S': 3}","InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)",1,"[12, 13, 14]","[8.98, 6.45]",NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O,"[-2, -1, 0]"
C07760,KEGG,"{u'e-': 202, u'C': 12, u'H': 22, u'O': 5, u'N': 3, u'S': 3}","InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1",1,"[21, 22, 23]","[8.19, 6.78]",CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N,"[0, 1, 2]"
C07761,KEGG,"{u'e-': 206, u'C': 16, u'H': 15, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1",1,"[14, 15, 16, 17, 18]","[12.82, 4.83, 3.58, 0.32]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C07763,KEGG,"{u'e-': 168, u'C': 8, u'F': 3, u'H': 8, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)",3,"[5, 6, 7, 8]","[11.32, 10.05, 9.07]",NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F,"[-3, -2, -1, 0]"
C07764,KEGG,"{u'e-': 122, u'C': 5, u'H': 8, u'O': 3, u'N': 4, u'S': 2}","InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+",1,"[7, 8]",[7.21],Cn1nc(sc1=NC(=O)C)S(=O)(=O)N,"[-1, 0]"
C07765,KEGG,"{u'e-': 184, u'C': 9, u'Cl': 2, u'H': 11, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)",2,"[9, 10, 11]","[10.54, 9.29]",CN1C(CCl)Nc2c(cc(c(Cl)c2)S(=O)(=O)N)S1(=O)=O,"[-2, -1, 0]"
C07766,KEGG,"{u'e-': 224, u'C': 11, u'F': 3, u'H': 13, u'Cl': 1, u'O': 4, u'N': 3, u'S': 3}","InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)",2,"[11, 12, 13]","[10.65, 9.31]",CN1C(CSCC(F)(F)F)Nc2c(cc(c(Cl)c2)S(=O)(=O)N)S1(=O)=O,"[-2, -1, 0]"
C07767,KEGG,"{u'e-': 192, u'C': 8, u'Cl': 3, u'H': 8, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)",3,"[5, 6, 7, 8]","[11.04, 9.53, 8.32]",NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl,"[-3, -2, -1, 0]"
C07768,KEGG,"{u'e-': 202, u'C': 22, u'Cl': 1, u'H': 25, u'O': 1, u'N': 3}","InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3",1,"[24, 25]",[8.88],C[NH+]1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O,"[0, 1]"
C07770,KEGG,"{u'e-': 122, u'C': 8, u'H': 10, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1",0,"[10, 11]",[3.09],CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)[O-],"[-1, 0]"
C07771,KEGG,"{u'e-': 156, u'C': 10, u'H': 11, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1",0,"[11, 12, 13]","[2.86, 0.73]",C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)[O-],"[-1, 0, 1]"
C07773,KEGG,"{u'e-': 286, u'C': 28, u'Cl': 2, u'H': 42, u'O': 2, u'N': 4}","InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2",0,"[42, 43, 44, 45]","[6.96, 5.52, 0.63]",CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,"[2, 3, 4, 5]"
C07774,KEGG,"{u'e-': 156, u'H': 23, u'C': 20, u'N': 2}","InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3",1,"[22, 23, 24]","[7.91, 4.09]",C[NH+]1CCC(=C2c3ccccc3CCc3c2nccc3)CC1,"[0, 1, 2]"
C07777,KEGG,"{u'e-': 232, u'H': 34, u'C': 28, u'N': 2, u'Cl': 1}","InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3",1,"[33, 34, 35]","[8.04, 2.2]",CC(C)(C)c1ccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1,"[0, 1, 2]"
C07778,KEGG,"{u'e-': 206, u'C': 21, u'Cl': 1, u'H': 25, u'O': 3, u'N': 2}","InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",1,"[24, 25, 26, 27]","[7.79, 3.6, 2.12]",[O-]C(=O)COCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,"[-1, 0, 1, 2]"
C07780,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'N': 2, u'Cl': 1}","InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-",1,"[19, 20, 21]","[9.47, 3.57]",C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,"[0, 1, 2]"
C07783,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'N': 2, u'Cl': 1}","InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1",1,"[19, 20, 21]","[9.47, 3.57]",C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,"[0, 1, 2]"
C07784,KEGG,"{u'e-': 138, u'H': 22, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H",1,"[21, 22]",[8.87],C[NH+](C)CCOC(c1ccccc1)c1ccccc1,"[0, 1]"
C07785,KEGG,"{u'e-': 164, u'H': 27, u'C': 17, u'O': 1, u'N': 4}","InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3",1,"[26, 27, 28]","[8.68, 5.67]",CCOCCn1c(nc2ccccc12)N1CCC[NH+](C)CC1,"[0, 1, 2]"
C07789,KEGG,"{u'e-': 180, u'H': 23, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+",1,"[22, 23, 24]","[9.76, 3.78]",C[NH+](C)CC/C=C/1\c2ccccc2COc2c1cc(CC(=O)[O-])cc2,"[-1, 0, 1]"
C07790,KEGG,"{u'e-': 140, u'H': 20, u'C': 19, u'N': 1}","InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",1,"[19, 20]",[9.0],C[NH+]1CCC2=C(C1)C(c1ccccc21)c1ccccc1,"[0, 1]"
C07792,KEGG,"{u'e-': 180, u'C': 17, u'H': 26, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3",2,"[24, 25, 26]","[11.55, 9.18]",CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1,"[-1, 0, 1]"
C07798,KEGG,"{u'e-': 310, u'H': 38, u'C': 33, u'O': 5, u'N': 5}","InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",2,"[36, 37, 38, 39]","[9.75, 8.68, 4.71]",C[NH+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"[-1, 0, 1, 2]"
C07805,KEGG,"{u'e-': 184, u'H': 25, u'C': 19, u'O': 4, u'N': 2}","InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)",2,"[23, 24, 25, 26]","[9.96, 9.17, 3.6]",COc1ccc(CC(C)[NH2+]CC(O)c2cc(NC=O)c(O)cc2)cc1,"[-1, 0, 1, 2]"
C07807,KEGG,"{u'e-': 130, u'H': 21, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3",3,"[18, 19, 20, 21, 22]","[13.49, 9.59, 8.79, 2.81]",CC(C)(C)[NH2+]CC(O)c1nc(CO)c(O)cc1,"[-2, -1, 0, 1, 2]"
C07809,KEGG,"{u'e-': 208, u'H': 26, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3",1,"[25, 26]",[7.29],Cc1c(oc2c(cccc2C(=O)OCC[NH+]2CCCCC2)c1=O)c1ccccc1,"[0, 1]"
C07811,KEGG,"{u'e-': 174, u'H': 33, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1",1,"[32, 33, 34]","[13.51, 4.95]",C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1,"[0, 1, 2]"
C07813,KEGG,"{u'e-': 278, u'H': 37, u'C': 28, u'O': 7, u'Cl': 1}","InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1",1,"[36, 37]",[13.85],CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C,"[-1, 0]"
C07814,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?",2,"[20, 21, 22]","[11.99, 9.38]",C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1,"[-1, 0, 1]"
C07815,KEGG,"{u'e-': 234, u'C': 22, u'F': 3, u'H': 27, u'O': 4, u'S': 1}","InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",2,"[25, 26, 27]","[13.58, 12.19]",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF,"[-2, -1, 0]"
C07816,KEGG,"{u'e-': 226, u'H': 28, u'C': 22, u'O': 4, u'Cl': 2}","InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",2,"[26, 27, 28]","[13.85, 12.48]",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl,"[-2, -1, 0]"
C07817,KEGG,"{u'e-': 274, u'H': 30, u'C': 27, u'O': 6, u'Cl': 2}","InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1",1,"[29, 30]",[13.84],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,"[-1, 0]"
C07818,KEGG,"{u'e-': 182, u'H': 26, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1",1,"[25, 26]",[11.05],C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1,"[0, 1]"
C07819,KEGG,"{u'e-': 134, u'H': 14, u'C': 10, u'O': 4, u'N': 4}","InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",1,"[13, 14]",[13.91],Cn1c2c(n(CC(O)CO)cn2)c(=O)n(C)c1=O,"[-1, 0]"
C07825,KEGG,"{u'e-': 158, u'C': 15, u'F': 1, u'H': 14, u'O': 3, u'N': 3}","InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",0,"[14, 15]",[3.27],CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)n2cn1,"[0, 1]"
C07826,KEGG,"{u'e-': 112, u'H': 14, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",0,"[14, 15, 16]","[3.16, 1.42]",CC(C)C1(CC=C)C(=O)NC(=O)NC1=O,"[0, 1, 2]"
C07827,KEGG,"{u'e-': 114, u'H': 16, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",0,"[16, 17, 18]","[3.26, 1.53]",CCC(C)C1(CC)C(=O)NC(=O)NC1=O,"[0, 1, 2]"
C07829,KEGG,"{u'e-': 130, u'H': 14, u'C': 13, u'O': 3, u'N': 2}","InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",0,"[14, 15]",[2.68],CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1,"[0, 1]"
C07832,KEGG,"{u'e-': 90, u'H': 13, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)",1,"[12, 13]",[11.82],NC(=O)OC1(CCCCC1)C#C,"[-1, 0]"
C07833,KEGG,"{u'e-': 76, u'H': 9, u'C': 7, u'O': 1, u'Cl': 1}","InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+",1,"[8, 9]",[12.88],CCC(O)(/C=C/Cl)C#C,"[-1, 0]"
C07834,KEGG,"{u'e-': 72, u'H': 12, u'C': 6, u'O': 3}","InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3",0,[12],[],CC1OC(C)OC(C)O1,[0]
C07836,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1",4,"[9, 10, 11, 12, 13, 14, 15]","[13.85, 13.27, 12.61, 11.29, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C07837,KEGG,"{u'e-': 44, u'H': 6, u'C': 4, u'N': 2}","InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",0,"[6, 7]",[2.13],Cc1c[nH]nc1,"[0, 1]"
C07838,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[13.62, 13.0, 12.19, 6.22, 1.16]",OC[C@@H](O)[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C07839,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)",0,"[12, 13, 14]","[3.11, 1.24]",CCN1C(=O)NC(C1=O)c1ccccc1,"[0, 1, 2]"
C07840,KEGG,"{u'e-': 188, u'C': 16, u'H': 13, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)",0,"[13, 14, 15, 16]","[6.56, 2.79, 1.44]",[O-]P(=O)([O-])OCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1,"[-2, -1, 0, 1]"
C07841,KEGG,"{u'e-': 92, u'H': 14, u'C': 8, u'O': 2, u'N': 2}","InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1",1,"[13, 14]",[13.02],CC[C@@H](N1CCCC1=O)C(=O)N,"[-1, 0]"
C07843,KEGG,"{u'e-': 126, u'C': 13, u'Cl': 1, u'H': 17, u'O': 1, u'N': 1}","InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H",1,"[16, 17]",[7.45],C[NH2+]C1(CCCCC1=O)c1ccccc1Cl,"[0, 1]"
C07844,KEGG,"{u'e-': 140, u'H': 18, u'C': 14, u'O': 3, u'N': 2}","InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)",0,"[18, 19]",[2.9],CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,"[0, 1]"
C07846,KEGG,"{u'e-': 136, u'C': 12, u'H': 18, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",0,"[18, 19, 20]","[3.73, 2.02]",CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,"[0, 1, 2]"
C07849,KEGG,"{u'e-': 182, u'H': 26, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1",0,[26],[],CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12,[1]
C07851,KEGG,"{u'e-': 186, u'H': 29, u'C': 20, u'O': 3, u'N': 2}","InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3",2,"[27, 28, 29]","[11.54, 9.27]",CN1CCC[NH+]=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1,"[-1, 0, 1]"
C07852,KEGG,"{u'e-': 198, u'H': 30, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3",1,"[29, 30]",[8.72],CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1,"[0, 1]"
C07853,KEGG,"{u'e-': 188, u'H': 26, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1",1,"[25, 26]",[11.05],C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1,"[0, 1]"
C07861,KEGG,"{u'e-': 176, u'H': 36, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1",1,"[35, 36]",[13.69],CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,"[0, 1]"
C07862,KEGG,"{u'e-': 176, u'H': 36, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1",1,"[35, 36]",[13.69],CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,"[0, 1]"
C07864,KEGG,"{u'e-': 190, u'C': 18, u'H': 21, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",1,"[20, 21, 22, 23]","[9.35, 4.24, 1.13]",COCCCOc1c(C)c(CS(=O)c2nc3ccccc3[nH]2)ncc1,"[-1, 0, 1, 2]"
C07865,KEGG,"{u'e-': 190, u'C': 18, u'H': 21, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1",1,"[20, 21, 22, 23]","[9.35, 4.24, 1.13]",COCCCOc1c(C)c(CS(=O)c2nc3ccccc3[nH]2)ncc1,"[-1, 0, 1, 2]"
C07866,KEGG,"{u'e-': 172, u'H': 21, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2",1,"[20, 21, 22]","[12.18, 6.88]",O=C(OC1CC2CC3CC(C1)[NH+]2CC3=O)c1c[nH]c2ccccc12,"[0, 1, 2]"
C07868,KEGG,"{u'e-': 160, u'C': 14, u'Cl': 1, u'H': 23, u'O': 2, u'N': 3}","InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",2,"[21, 22, 23, 24, 25]","[9.56, 7.56, 3.0, 0.91]",CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,"[-1, 0, 1, 2, 3]"
C07870,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3",1,"[4, 5, 6]","[13.23, 2.79]",Oc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C07871,KEGG,"{u'e-': 226, u'H': 28, u'C': 28, u'O': 2, u'N': 2}","InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)",1,"[27, 28, 29]","[9.41, 3.38]",[O-]C(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1,"[-1, 0, 1]"
C07872,KEGG,"{u'e-': 242, u'H': 33, u'C': 30, u'O': 2, u'N': 2}","InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3",1,"[32, 33]",[8.5],CCOC(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1,"[0, 1]"
C07874,KEGG,"{u'e-': 230, u'H': 37, u'C': 20, u'S': 1, u'O': 7}","InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)",0,[37],[],CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],[-1]
C07875,KEGG,"{u'e-': 104, u'H': 15, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",0,"[15, 16]",[2.76],CCCCOC(=O)c1ccc(N)cc1,"[0, 1]"
C07876,KEGG,"{u'e-': 10, u'Mg': 1}",InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Mg+2],"[2, 3, 4, 5, 6]"
C07877,KEGG,"{u'e-': 144, u'C': 13, u'Cl': 1, u'H': 20, u'O': 2, u'N': 2}","InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3",1,"[19, 20, 21]","[8.96, 2.09]",CC[NH+](CC)CCOC(=O)c1c(Cl)cc(N)cc1,"[0, 1, 2]"
C07879,KEGG,"{u'e-': 186, u'H': 30, u'C': 20, u'O': 2, u'N': 3}","InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",2,"[28, 29, 30, 31, 32]","[9.56, 7.52, 3.56, 0.61]",CCCCOc1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC,"[-1, 0, 1, 2, 3]"
C07880,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C07881,KEGG,"{u'e-': 158, u'H': 28, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3",1,"[27, 28]",[8.36],CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1,"[0, 1]"
C07884,KEGG,"{u'e-': 74, u'H': 14, u'C': 9, u'N': 1}","InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",1,"[13, 14]",[10.01],C[C@H]([NH3+])Cc1ccccc1,"[0, 1]"
C07886,KEGG,"{u'e-': 146, u'H': 11, u'C': 11, u'Br': 1, u'N': 5}","InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)",1,"[10, 11, 12]","[8.32, 1.1]",Brc1c2nccnc2ccc1NC1=[NH+]CCN1,"[0, 1, 2]"
C07887,KEGG,"{u'e-': 158, u'H': 29, u'C': 18, u'O': 1, u'N': 2}","InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1",1,"[28, 29, 30]","[8.8, 3.22]",CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C07888,KEGG,"{u'e-': 136, u'C': 7, u'Cl': 2, u'H': 15, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",1,"[14, 15, 16]","[12.08, 0.02]",ClCCN(CCCl)P1(=O)NCCCO1,"[-1, 0, 1]"
C07889,KEGG,"{u'e-': 90, u'H': 18, u'C': 11, u'N': 1}","InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",1,"[17, 18]",[10.3],C[NH2+]C(C)(C)Cc1ccccc1,"[0, 1]"
C07890,KEGG,"{u'e-': 136, u'H': 19, u'C': 12, u'O': 4, u'N': 2}","InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)",2,"[17, 18, 19, 20, 21]","[13.81, 9.33, 3.87, 1.73]",COc1cc(C(O)CNC(=O)C[NH3+])c(OC)cc1,"[-1, 0, 1, 2, 3]"
C07892,KEGG,"{u'e-': 160, u'H': 28, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3",1,"[27, 28]",[7.06],CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1,"[0, 1]"
C07894,KEGG,"{u'e-': 128, u'H': 21, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H",1,"[20, 21, 22]","[8.96, 2.7]",CC[NH+](CC)CCOC(=O)c1ccc(N)cc1,"[0, 1, 2]"
C07895,KEGG,"{u'e-': 160, u'H': 27, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3",1,"[26, 27, 28]","[8.96, 2.45]",CCCOc1c(ccc(N)c1)C(=O)OCC[NH+](CC)CC,"[0, 1, 2]"
C07897,KEGG,{},,0,[0],[],,[0]
C07898,KEGG,"{u'e-': 112, u'H': 15, u'C': 14, u'N': 2}","InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H",1,"[14, 15]",[10.19],C(C1=[NH+]CCN1)c1cccc2ccccc12,"[0, 1]"
C07899,KEGG,"{u'e-': 92, u'H': 8, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",0,"[8, 9, 10]","[3.53, 2.79]",N=C1NC(=O)C(O1)c1ccccc1,"[0, 1, 2]"
C07903,KEGG,{},,0,[0],[],,[0]
C07904,KEGG,"{u'e-': 104, u'H': 18, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1",1,"[17, 18]",[7.28],C[C@H]1[C@@H](OCC[NH+]1C)c1ccccc1,"[0, 1]"
C07905,KEGG,"{u'e-': 138, u'C': 12, u'F': 3, u'H': 9, u'O': 2, u'N': 2}","InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)",1,"[8, 9]",[11.33],Cc1c(cno1)C(=O)Nc1ccc(cc1)C(F)(F)F,"[-1, 0]"
C07906,KEGG,"{u'e-': 108, u'H': 13, u'C': 11, u'S': 1, u'N': 2}","InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1",0,"[13, 14]",[6.98],C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1,"[1, 2]"
C07908,KEGG,"{u'e-': 232, u'H': 31, u'C': 23, u'O': 7, u'N': 1}","InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+",1,"[30, 31, 32]","[9.76, 6.19]",COc1c(C/C=C(\C)/CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C,"[-1, 0, 1]"
C07909,KEGG,"{u'e-': 496, u'H': 79, u'C': 51, u'O': 13, u'N': 1}","InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",2,"[77, 78, 79]","[13.37, 9.96]",CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O,"[-2, -1, 0]"
C07910,KEGG,"{u'e-': 134, u'H': 10, u'C': 13, u'O': 4, u'N': 2}","InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)",0,"[10, 11]",[2.8],O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12,"[0, 1]"
C07911,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1",2,"[12, 13, 14]","[13.9, 9.37]",C[C@@H]([NH3+])[C@H](O)c1ccccc1,"[-1, 0, 1]"
C07912,KEGG,"{u'e-': 108, u'H': 17, u'C': 13, u'N': 2}","InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)",1,"[16, 17]",[10.17],C1C[NH+]=C(N1)C1CCCc2ccccc12,"[0, 1]"
C07913,KEGG,"{u'e-': 134, u'H': 25, u'C': 16, u'N': 2}","InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)",1,"[24, 25]",[10.29],Cc1cc(cc(C)c1CC1=[NH+]CCN1)C(C)(C)C,"[0, 1]"
C07914,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1",1,"[25, 26]",[9.66],CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O,"[0, 1]"
C07915,KEGG,"{u'e-': 168, u'H': 28, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3",1,"[27, 28]",[9.67],CC(C)[NH2+]CC(O)COc1c(C)c(C)c(OC(=O)C)c(C)c1,"[0, 1]"
C07919,KEGG,"{u'e-': 348, u'H': 48, u'C': 40, u'O': 6, u'N': 2}","InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1",1,"[47, 48]",[12.99],COc1c2Oc3c(OC)cc4CC[N+](C)(C)[C@@H](Cc5ccc(Oc6c7[C@@H](Cc(cc1)c2)[N+](C)(C)CCc7cc(OC)c6OC)cc5)c4c3,"[1, 2]"
C07921,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1",2,"[11, 12, 13, 14]","[9.93, 9.29, 2.06]",C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C07927,KEGG,"{u'e-': 142, u'H': 24, u'C': 12, u'O': 4, u'N': 2}","InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",1,"[23, 24, 25, 26]","[11.72, 4.41, 2.73]",CCCC(C)(COC(=O)N)COC(=O)NC(C)C,"[-1, 0, 1, 2]"
C07928,KEGG,"{u'e-': 106, u'H': 11, u'C': 9, u'O': 3, u'Cl': 1}","InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2",1,"[10, 11]",[13.62],OCC(O)COc1ccc(Cl)cc1,"[-1, 0]"
C07930,KEGG,"{u'e-': 128, u'C': 10, u'Cl': 1, u'H': 12, u'O': 4, u'N': 1}","InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)",2,"[10, 11, 12]","[13.67, 11.23]",NC(=O)OCC(O)COc1ccc(Cl)cc1,"[-2, -1, 0]"
C07931,KEGG,"{u'e-': 86, u'C': 7, u'Cl': 1, u'H': 4, u'O': 2, u'N': 1}","InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",1,"[3, 4]",[7.02],Clc1cc2c(oc(=O)[nH]2)cc1,"[-1, 0]"
C07933,KEGG,"{u'e-': 162, u'H': 10, u'C': 14, u'O': 5, u'N': 4}","InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;",0,"[10, 11]",[5.19],O=C1CN(N=Cc2ccc(o2)c2ccc(cc2)N(=O)=O)C(=O)N1,"[0, 1]"
C07934,KEGG,"{u'e-': 118, u'H': 15, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)",0,"[15, 16, 17]","[4.11, 1.74]",Cc1cc(OCC2CNC(=O)O2)cc(C)c1,"[0, 1, 2]"
C07935,KEGG,"{u'e-': 146, u'H': 24, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3",1,"[23, 24]",[8.87],C[NH+](C)CCOC(c1ccccc1)c1ccccc1C,"[0, 1]"
C07937,KEGG,"{u'e-': 118, u'C': 8, u'F': 3, u'H': 5, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",0,"[5, 6]",[5.96],FC(F)(F)Oc1cc2c([nH]c(=N)s2)cc1,"[0, 1]"
C07939,KEGG,"{u'e-': 84, u'H': 18, u'C': 10, u'N': 1}","InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H",1,"[17, 18]",[10.71],[NH3+]C12CC3CC(CC(C3)C1)C2,"[0, 1]"
C07941,KEGG,"{u'e-': 170, u'H': 30, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2",2,"[28, 29, 30]","[13.82, 9.3]",OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1,"[-1, 0, 1]"
C07943,KEGG,"{u'e-': 160, u'H': 14, u'C': 14, u'O': 5, u'N': 3}","InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+",1,"[13, 14, 15]","[10.72, 5.68]",CCN(CC)C(=O)C(=Cc1cc(c([O-])c(O)c1)N(=O)=O)C#N,"[-2, -1, 0]"
C07946,KEGG,{},,0,[0],[],,[0]
C07949,KEGG,"{u'e-': 142, u'H': 10, u'C': 14, u'O': 5, u'N': 1}","InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",1,"[9, 10, 11]","[10.63, 5.17]",Cc1ccc(cc1)C(=O)c1cc(c([O-])c(O)c1)N(=O)=O,"[-2, -1, 0]"
C07952,KEGG,"{u'e-': 168, u'C': 17, u'Cl': 1, u'H': 20, u'N': 2, u'S': 1}","InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H",1,"[19, 20]",[9.2],C[NH+](C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2,"[0, 1]"
C07953,KEGG,"{u'e-': 166, u'C': 18, u'Cl': 1, u'H': 19, u'N': 1, u'S': 1}","InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",1,"[18, 19]",[9.76],C[NH+](C)CC/C=C\1/c2ccccc2Sc2c1cc(Cl)cc2,"[0, 1]"
C07955,KEGG,"{u'e-': 292, u'C': 29, u'F': 3, u'H': 39, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3",1,"[38, 39, 40]","[7.88, 2.26]",CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1,"[0, 1, 2]"
C07956,KEGG,"{u'e-': 268, u'C': 26, u'F': 3, u'H': 33, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C26H32F3N3O2S/c1-2-6-25(33)34-18-17-31-15-13-30(14-16-31)11-5-12-32-21-7-3-4-8-23(21)35-24-10-9-20(19-22(24)32)26(27,28)29/h3-4,7-10,19H,2,5-6,11-18H2,1H3",1,"[32, 33, 34]","[7.88, 2.26]",CCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1,"[0, 1, 2]"
C07964,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C07965,KEGG,"{u'e-': 238, u'C': 22, u'H': 36, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1",2,"[34, 35, 36, 37]","[10.89, 10.21, 3.17]",CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C07966,KEGG,"{u'e-': 246, u'C': 26, u'F': 1, u'H': 33, u'O': 5, u'N': 1}","InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1",0,"[33, 34, 35]","[5.58, 4.05]",COCc1c(nc(C(C)C)c(C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])c1c1ccc(F)cc1)C(C)C,"[-1, 0, 1]"
C07967,KEGG,"{u'e-': 178, u'C': 12, u'Cl': 4, u'H': 5, u'O': 2, u'S': 1}","InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H",1,"[4, 5, 6]","[8.53, 4.89]",Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],"[-2, -1, 0]"
C07968,KEGG,"{u'e-': 110, u'H': 22, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3",0,"[22, 23]",[6.9],CCN(CC)C(=O)N1CC[NH+](C)CC1,"[1, 2]"
C07970,KEGG,"{u'e-': 474, u'H': 74, u'C': 48, u'O': 14}","InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1",3,"[71, 72, 73, 74]","[13.8, 13.17, 12.47]",CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O1)[C@]34O)C)O2,"[-3, -2, -1, 0]"
C07971,KEGG,"{u'e-': 130, u'C': 4, u'Cl': 3, u'H': 8, u'O': 4, u'P': 1}","InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3",1,"[7, 8]",[10.12],COP(=O)(OC)C(O)C(Cl)(Cl)Cl,"[-1, 0]"
C07973,KEGG,"{u'e-': 48, u'H': 11, u'C': 4, u'N': 2}","InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",1,"[10, 11, 12]","[9.56, 5.18]",C1C[NH2+]CCN1,"[0, 1, 2]"
C07974,KEGG,"{u'e-': 668, u'C': 51, u'H': 34, u'O': 23, u'N': 6, u'S': 6}","InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)",0,"[34, 35, 36]","[4.93, 4.25]",Cc1c(NC(=O)c2cc(NC(=O)Nc3cccc(c3)C(=O)Nc3c(C)ccc(c3)C(=O)Nc3c4c(cc(cc4S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc3)S(=O)(=O)[O-])ccc2)cc(cc1)C(=O)Nc1c2c(cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1)S(=O)(=O)[O-],"[-6, -5, -4]"
C07982,KEGG,"{u'e-': 152, u'H': 25, u'C': 19, u'N': 2}","InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H",1,"[24, 25]",[9.2],C[NH+](C)CCCN1c2ccccc2CCc2ccccc12,"[0, 1]"
C07995,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2",1,"[4, 5, 6]","[13.23, 2.79]",Oc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C07996,KEGG,"{u'e-': 258, u'H': 40, u'C': 29, u'O': 4, u'N': 2}","InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1",2,"[38, 39, 40]","[9.28, 7.38]",CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)C[C@@H]2[NH+](CCc3cc(OC)c(OC)cc23)C1,"[0, 1, 2]"
C07997,KEGG,"{u'e-': 96, u'C': 6, u'F': 2, u'H': 13, u'O': 2, u'N': 2}","InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)",2,"[11, 12, 13, 14]","[10.2, 7.31, 2.19]",[NH3+]CCCC([NH3+])(C(F)F)C(=O)[O-],"[-1, 0, 1, 2]"
C07999,KEGG,"{u'e-': 116, u'H': 7, u'C': 8, u'O': 5, u'N': 3}","InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+",0,[7],[],O=C1OCCN1N=Cc1ccc(o1)N(=O)=O,[0]
C08001,KEGG,"{u'e-': 202, u'C': 12, u'H': 16, u'As': 1, u'O': 1, u'N': 6, u'S': 2}","InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)",1,"[15, 16, 17, 18]","[9.65, 5.42, 3.87]",Nc1nc(Nc2ccc(cc2)[As]2SCC(CO)S2)nc(N)[nH+]1,"[0, 1, 2, 3]"
C08002,KEGG,"{u'e-': 150, u'C': 10, u'H': 13, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+",0,"[13, 14]",[0.42],CC1CS(=O)(=O)CCN1N=Cc1ccc(o1)N(=O)=O,"[0, 1]"
C08005,KEGG,"{u'e-': 224, u'H': 33, u'C': 21, u'O': 3, u'N': 6}","InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",1,"[32, 33]",[7.5],CCn1nnn(CC[NH+]2CCC(COC)(CC2)N(C(=O)CC)c2ccccc2)c1=O,"[0, 1]"
C08007,KEGG,"{u'e-': 254, u'H': 42, u'C': 29, u'O': 4, u'N': 1}","InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",2,"[40, 41, 42]","[10.42, 9.63]",CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4c5c(O[C@@H]2[C@@]35CC[NH+]1CC1CC1)c(O)cc4,"[-1, 0, 1]"
C08010,KEGG,"{u'e-': 134, u'H': 24, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15+,16+/m0/s1",2,"[22, 23, 24]","[10.43, 9.67]",C[C@@]12CCCCC[C@@H](Cc3c1cc(O)cc3)[C@H]2[NH3+],"[-1, 0, 1]"
C08012,KEGG,"{u'e-': 192, u'H': 32, u'C': 23, u'O': 2, u'N': 1}","InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1",1,"[31, 32]",[9.87],CC[C@H](OC(=O)C)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,"[0, 1]"
C08014,KEGG,"{u'e-': 140, u'H': 24, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1",2,"[22, 23, 24]","[10.46, 9.66]",C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1c3cc(O)cc1,"[-1, 0, 1]"
C08018,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",2,"[20, 21, 22]","[13.56, 8.21]",COc1c2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-1, 0, 1]"
C08019,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1",3,"[17, 18, 19, 20]","[13.58, 10.07, 8.21]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35,"[-2, -1, 0, 1]"
C08021,KEGG,"{u'e-': 202, u'H': 29, u'C': 20, u'O': 5, u'N': 2}","InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3",1,"[28, 29]",[7.51],CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC,"[0, 1]"
C08022,KEGG,"{u'e-': 208, u'C': 22, u'H': 31, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3",1,"[30, 31]",[8.86],CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1,"[0, 1]"
C08024,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",1,"[21, 22]",[8.61],COc1c2O[C@H]3C(=O)CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[0, 1]"
C08026,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1",2,"[20, 21, 22]","[13.56, 8.21]",COc1c2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-1, 0, 1]"
C08027,KEGG,"{u'e-': 182, u'H': 26, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1",3,"[23, 24, 25, 26]","[13.59, 10.35, 9.57]",Oc1c2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5CC1CC1,"[-2, -1, 0, 1]"
C08029,KEGG,"{u'e-': 232, u'H': 22, u'C': 22, u'O': 8, u'N': 2}","InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1",5,"[17, 18, 19, 20, 21, 22, 23]","[13.78, 12.4, 8.72, 7.9, 7.12, 1.59]",CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(cccc4O)C3=C)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C08031,KEGG,"{u'e-': 430, u'H': 72, u'C': 40, u'O': 14, u'N': 1}","InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29?,31?,32-,33-,34+,35?,37?,38-,39-,40-;/m1./s1",4,"[68, 69, 70, 71, 72]","[13.92, 13.22, 12.66, 7.87]",CC[C@H]1OC(=O)[C@H](C)C(OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(OC2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"[-3, -2, -1, 0, 1]"
C08032,KEGG,"{u'e-': 544, u'C': 53, u'H': 68, u'O': 10, u'N': 9, u'S': 1}","InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1",2,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[9.11, 8.15, 6.25, 4.97, 4.11, 3.16, 2.21, 0.53]",CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)cccn2)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C08033,KEGG,"{u'e-': 370, u'C': 34, u'H': 51, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24?,25-,28-,31-,32-/m1/s1",2,"[49, 50, 51, 52, 53]","[11.38, 7.17, 6.32, 4.32]",CC[NH+](CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)C(C)C=CC(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc1nc(co1)C2=O)/C,"[-1, 0, 1, 2, 3]"
C08034,KEGG,"{u'e-': 544, u'C': 53, u'H': 68, u'O': 10, u'N': 9, u'S': 1}","InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24?,25-,28-,31-,32-/m11/s1",2,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[9.11, 8.15, 6.25, 4.97, 4.11, 3.16, 2.21, 0.53]",CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)cccn2)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C08037,KEGG,{},,0,[0],[],,[0]
C08038,KEGG,"{u'e-': 266, u'H': 34, u'C': 22, u'N': 10, u'Cl': 2}","InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1",4,"[30, 31, 32, 33, 34]","[10.52, 9.92, 8.22, 7.63]",Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1,"[0, 1, 2, 3, 4]"
C08039,KEGG,"{u'e-': 202, u'H': 5, u'C': 13, u'O': 2, u'Cl': 6}","InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2",1,"[4, 5, 6]","[8.79, 5.15]",Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1[O-],"[-2, -1, 0]"
C08040,KEGG,"{u'I': 3, u'e-': 178, u'K': 1}",InChI=1S/I3.K/c1-3-2;/q-1;+1,0,[0],[],I[I-]I.[K+],[0]
C08042,KEGG,"{u'e-': 102, u'H': 6, u'C': 6, u'O': 4, u'N': 4}","InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+",0,[6],[],NC(=O)NN=Cc1ccc(o1)N(=O)=O,[0]
C08043,KEGG,{},,0,[0],[],,[0]
C08046,KEGG,"{u'e-': 260, u'H': 40, u'C': 18, u'O': 11, u'N': 4}","InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.36, 12.75, 12.11, 9.75, 9.05, 8.54, 7.79]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C08050,KEGG,"{u'e-': 140, u'C': 9, u'H': 9, u'O': 2, u'N': 4, u'S': 2}","InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",0,"[9, 10, 11, 12]","[6.71, 1.95, 0.42]",Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1,"[-1, 0, 1, 2]"
C08051,KEGG,"{u'e-': 112, u'C': 8, u'H': 9, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1",0,"[9, 10, 11]","[6.7, 1.71]",CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1,"[-1, 0, 1]"
C08052,KEGG,"{u'e-': 136, u'H': 9, u'C': 12, u'O': 5, u'N': 2}","InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)",0,"[9, 10]",[4.93],CCn1nc(C(=O)[O-])c(=O)c2cc3c(OCO3)cc12,"[-1, 0]"
C08053,KEGG,"{u'e-': 184, u'C': 17, u'F': 2, u'H': 19, u'O': 3, u'N': 3}","InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H",1,"[18, 19, 20]","[8.7, 5.64]",CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12,"[-1, 0, 1]"
C08054,KEGG,"{u'e-': 212, u'C': 21, u'F': 1, u'H': 24, u'O': 4, u'N': 3}","InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H",1,"[23, 24, 25]","[9.42, 5.69]",COc1c2n(cc(C(=O)[O-])c(=O)c2cc(F)c1N1CC2CCC[NH2+]C2C1)C1CC1,"[-1, 0, 1]"
C08055,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1",1,"[5, 6, 7, 8]","[13.22, 3.68, 2.19]",Nc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C08057,KEGG,"{u'e-': 54, u'H': 6, u'C': 3, u'O': 2, u'N': 2}","InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",1,"[5, 6, 7, 8]","[8.74, 2.57, 0.4]",[NH3+][C@@H]1CO[N-]C1=O,"[-1, 0, 1, 2]"
C08059,KEGG,"{u'e-': 470, u'H': 64, u'C': 47, u'O': 12, u'N': 4}","InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1",4,"[60, 61, 62, 63, 64, 65]","[10.35, 8.76, 8.14, 7.09, 1.32]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(C=NN1CC[NH+](CC1)C1CCCC1)c(O)c4c3C2=O,"[-4, -3, -2, -1, 0, 1]"
C08060,KEGG,"{u'e-': 88, u'H': 9, u'C': 12, u'N': 1}","InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",0,[9],[],[nH]1c2c(cccc2)c2c1cccc2,[0]
C08061,KEGG,"{u'e-': 106, u'H': 11, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2",2,"[9, 10, 11, 12]","[12.53, 9.13, 3.55]",Nc1ccccc1c1c(O)c(O)ccc1,"[-2, -1, 0, 1]"
C08062,KEGG,"{u'e-': 122, u'H': 10, u'C': 12, u'O': 4, u'N': 1}","InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3-,11-7+",1,"[9, 10, 11, 12]","[11.71, 3.75, 2.41]",Nc1ccccc1C(=CC=CC(=O)C(=O)[O-])O,"[-2, -1, 0, 1]"
C08063,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}",InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2,0,[8],[],O=C1CCC(=O)CC1,[0]
C08064,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",5,"[25, 26, 27, 28, 29, 30, 31]","[13.63, 13.13, 12.61, 12.05, 8.73, 6.87]",OC[C@H]1O[C@@H](Oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08065,KEGG,"{u'e-': 212, u'C': 19, u'Cl': 3, u'H': 18, u'N': 2, u'S': 1}","InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2",0,"[18, 19]",[6.78],Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1,"[1, 2]"
C08066,KEGG,"{u'e-': 212, u'C': 19, u'Cl': 3, u'H': 18, u'N': 2, u'S': 1}","InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)",0,"[18, 19]",[6.78],Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1,"[1, 2]"
C08067,KEGG,"{u'e-': 172, u'H': 28, u'C': 23, u'N': 1}","InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3",1,"[27, 28]",[9.23],C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12,"[0, 1]"
C08068,KEGG,"{u'e-': 196, u'C': 18, u'Cl': 3, u'H': 16, u'O': 1, u'N': 2}","InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2",0,"[16, 17]",[6.77],Clc1ccc(COC(Cn2cc[nH+]c2)c2c(Cl)cc(Cl)cc2)cc1,"[1, 2]"
C08069,KEGG,"{u'e-': 196, u'C': 18, u'Cl': 3, u'H': 16, u'O': 1, u'N': 2}","InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)",0,"[16, 17]",[6.77],Clc1ccc(COC(Cn2cc[nH+]c2)c2c(Cl)cc(Cl)cc2)cc1,"[1, 2]"
C08070,KEGG,"{u'e-': 212, u'C': 18, u'Cl': 4, u'H': 15, u'O': 1, u'N': 2}","InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)",0,"[15, 16]",[6.77],Clc1cc(Cl)c(COC(Cn2cc[nH+]c2)c2c(Cl)cc(Cl)cc2)cc1,"[1, 2]"
C08071,KEGG,"{u'e-': 154, u'H': 22, u'C': 21, u'N': 1}","InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+",1,"[21, 22]",[9.08],C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12,"[0, 1]"
C08072,KEGG,"{u'e-': 154, u'H': 22, u'C': 21, u'N': 1}","InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;",1,"[21, 22]",[9.08],C[NH+](C/C=C/c1ccccc1)Cc1cccc2ccccc12,"[0, 1]"
C08073,KEGG,"{u'e-': 356, u'H': 47, u'C': 33, u'O': 13, u'N': 1}","InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24?,25+,27-,28+,29-,30+,32-,33-/m1/s1",4,"[43, 44, 45, 46, 47, 48]","[13.67, 12.74, 11.83, 9.11, 3.58]",C[C@H]1O[C@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)[O-])C[C@@H](O)CC3O[C@@H]3/C=C/C(=O)O[C@H](C)C/C=C/C=C/C=C/C=C/2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C08074,KEGG,"{u'e-': 218, u'C': 18, u'Cl': 4, u'H': 14, u'O': 1, u'N': 3}","InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+",0,"[14, 15, 16]","[6.74, 0.87]",Clc1cc(Cl)c(CO/N=C(\Cn2cc[nH+]c2)/c2c(Cl)cc(Cl)cc2)cc1,"[1, 2, 3]"
C08075,KEGG,"{u'e-': 218, u'C': 18, u'Cl': 4, u'H': 14, u'O': 1, u'N': 3}","InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;",0,"[14, 15, 16]","[6.74, 0.87]",Clc1cc(Cl)c(CO/N=C(\Cn2cc[nH+]c2)/c2c(Cl)cc(Cl)cc2)cc1,"[1, 2, 3]"
C08076,KEGG,"{u'e-': 204, u'C': 18, u'Cl': 3, u'H': 16, u'N': 2, u'S': 1}","InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2",0,"[16, 17]",[6.78],Clc1ccc(CSC(Cn2cc[nH+]c2)c2c(Cl)cc(Cl)cc2)cc1,"[1, 2]"
C08079,KEGG,"{u'e-': 158, u'H': 26, u'C': 21, u'N': 1}","InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",1,"[25, 26]",[8.94],C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,"[0, 1]"
C08080,KEGG,"{u'e-': 280, u'C': 26, u'Cl': 2, u'H': 32, u'O': 3, u'N': 5}","InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1",1,"[31, 32, 33]","[8.41, 2.24]",CC(C)[NH+]1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2c(Cl)cc(Cl)cc2)cc1,"[0, 1, 2]"
C08082,KEGG,"{u'e-': 198, u'C': 16, u'Cl': 3, u'H': 14, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2",0,"[14, 15]",[6.77],Clc1c(COC(Cn2cc[nH+]c2)c2c(Cl)cc(Cl)cc2)ccs1,"[1, 2]"
C08086,KEGG,"{u'e-': 270, u'C': 25, u'H': 35, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1",0,"[35, 36, 37, 38]","[3.87, 2.37, 0.97]",CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,"[0, 1, 2, 3]"
C08087,KEGG,"{u'e-': 242, u'C': 22, u'H': 29, u'O': 3, u'N': 6, u'S': 1}","InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)",2,"[27, 28, 29, 30]","[12.41, 9.39, 6.82]",CC(C)Nc1c([nH+]ccc1)N1CCN(CC1)C(=O)c1cc2cc(NS(=O)(=O)C)ccc2[nH]1,"[-1, 0, 1, 2]"
C08088,KEGG,"{u'e-': 160, u'C': 14, u'F': 3, u'H': 9, u'Cl': 1, u'O': 2, u'N': 1}","InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",0,"[9, 10]",[2.4],FC(F)(F)[C@]1(OC(=O)Nc2c1cc(Cl)cc2)C#CC1CC1,"[0, 1]"
C08089,KEGG,"{u'e-': 330, u'H': 48, u'C': 36, u'O': 4, u'N': 5}","InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1",1,"[47, 48, 49, 50, 51, 52, 53]","[7.84, 5.57, 4.85, 3.2, 2.61, 2.12]",CC(C)(C)NC(=O)[C@@H]1C[NH+](Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12,"[0, 1, 2, 3, 4, 5, 6]"
C08090,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+",2,"[16, 17, 18]","[9.7, 9.1]",C/C=C(/C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,"[-2, -1, 0]"
C08091,KEGG,"{u'e-': 306, u'C': 32, u'H': 46, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1",3,"[43, 44, 45, 46, 47, 48, 49]","[10.05, 9.08, 8.11, 4.13, 3.39, 1.47]",Cc1c(cccc1O)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,"[-2, -1, 0, 1, 2, 3, 4]"
C08092,KEGG,"{u'e-': 170, u'H': 29, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",1,"[28, 29, 30, 31]","[9.95, 5.78, 2.38]",CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[0, 1, 2, 3]"
C08093,KEGG,"{u'e-': 170, u'H': 29, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1",1,"[28, 29, 30, 31]","[9.95, 5.78, 2.38]",CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[0, 1, 2, 3]"
C08094,KEGG,"{u'e-': 100, u'H': 22, u'C': 12, u'N': 1}","InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H",1,"[21, 22]",[10.14],CC([NH3+])C12CC3CC(CC(C3)C1)C2,"[0, 1]"
C08095,KEGG,"{u'e-': 176, u'H': 20, u'C': 12, u'O': 7, u'N': 4}","InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[12.96, 11.98, 5.66, 3.55, 2.19]",CC(=O)N[C@@H]1[C@@H](NC(=[NH2+])N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C08098,KEGG,"{u'e-': 236, u'C': 13, u'H': 15, u'O': 4, u'N': 9, u'S': 3}","InChI=1S/C13H15N9O4S3.Na/c1-20-18-16-13(29-20)28-4-6-3-27-11-8(10(24)22(11)9(6)12(25)26)15-7(23)2-21-5-14-17-19-21;/h8,11H,2-5H2,1H3,(H,15,23)(H,25,26);/q;+1/p-1/t8-,11-;/m1./s1",1,"[14, 15, 16, 17]","[12.82, 3.81, 3.12]",CN1NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C=[N+]2CNN=N2)C3=O)C(=O)[O-])S1,"[-1, 0, 1, 2]"
C08099,KEGG,"{u'e-': 182, u'C': 16, u'H': 17, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1",2,"[15, 16, 17, 18, 19]","[12.83, 8.63, 3.84, 2.81]",CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08100,KEGG,"{u'e-': 206, u'C': 16, u'H': 15, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1",1,"[14, 15, 16, 17, 18]","[12.82, 4.83, 3.58, 0.32]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08101,KEGG,"{u'e-': 220, u'C': 17, u'H': 16, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1",1,"[15, 16, 17, 18, 19]","[12.82, 5.17, 4.27, 3.44]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08102,KEGG,"{u'e-': 254, u'C': 19, u'H': 17, u'O': 6, u'N': 6, u'S': 2}","InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1",1,"[16, 17, 18, 19]","[12.82, 3.45, 2.63]",Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](OC=O)c1ccccc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1]"
C08103,KEGG,"{u'e-': 244, u'C': 15, u'H': 16, u'O': 5, u'N': 7, u'S': 3}","InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1",0,"[16, 17, 18]","[4.24, 3.3]",CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C,"[-1, 0, 1]"
C08104,KEGG,"{u'e-': 244, u'C': 15, u'H': 16, u'O': 5, u'N': 7, u'S': 3}","InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1",0,"[16, 17, 18]","[4.24, 3.3]",CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C,"[-1, 0, 1]"
C08105,KEGG,"{u'e-': 280, u'C': 18, u'H': 16, u'O': 8, u'N': 6, u'S': 3}","InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1",2,"[14, 15, 16, 17, 18]","[13.82, 12.77, 3.4, 2.75]",O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1CS(=O)(=O)[O-])c1ccccc1,"[-4, -3, -2, -1, 0]"
C08106,KEGG,"{u'e-': 222, u'C': 16, u'H': 16, u'O': 7, u'N': 3, u'S': 2}","InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1",1,"[15, 16, 17, 18]","[11.0, 4.69, 3.5]",CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N,"[-2, -1, 0, 1]"
C08107,KEGG,"{u'e-': 266, u'C': 20, u'H': 22, u'O': 10, u'N': 4, u'S': 1}","InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1",2,"[20, 21, 22, 23]","[11.72, 11.0, 3.01]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=O)N)c1ccco1,"[-2, -1, 0, 1]"
C08108,KEGG,"{u'e-': 220, u'C': 16, u'H': 15, u'O': 8, u'N': 4, u'S': 1}","InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1",2,"[13, 14, 15, 16, 17]","[11.9, 11.08, 3.45, 2.77]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)N)c1ccco1,"[-3, -2, -1, 0, 1]"
C08109,KEGG,"{u'e-': 182, u'C': 16, u'Cl': 1, u'H': 16, u'O': 4, u'N': 3}","InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1",1,"[15, 16, 17, 18]","[8.63, 3.8, 2.57]",[NH3+][C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(=O)[O-])Cl)c1ccccc1,"[-1, 0, 1, 2]"
C08110,KEGG,"{u'e-': 204, u'C': 14, u'H': 11, u'O': 5, u'N': 5, u'S': 2}","InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1",2,"[9, 10, 11, 12, 13, 14]","[11.82, 9.17, 6.83, 3.76, 3.06]",Nc1nc(cs1)C(=N[O-])C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C=C,"[-4, -3, -2, -1, 0, 1]"
C08111,KEGG,"{u'e-': 252, u'C': 19, u'H': 24, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1",2,"[22, 23, 24, 25, 26, 27]","[11.82, 9.16, 6.82, 3.7, 2.88]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]1(C)CCCC1)c1csc(N)n1,"[-2, -1, 0, 1, 2, 3]"
C08112,KEGG,"{u'e-': 336, u'C': 25, u'H': 26, u'O': 8, u'N': 9, u'S': 2}","InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1",2,"[24, 25, 26, 27, 28, 29]","[12.83, 9.5, 3.59, 2.99, 2.37]",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc2nnnn2C)c2ccc(O)cc2)C(=O)C1=O,"[-3, -2, -1, 0, 1, 2]"
C08113,KEGG,"{u'e-': 236, u'C': 16, u'H': 16, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1",2,"[14, 15, 16, 17, 18, 19]","[11.82, 9.16, 6.82, 3.67, 2.98]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])COC(=O)C)c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C08114,KEGG,"{u'e-': 222, u'C': 15, u'H': 16, u'O': 6, u'N': 5, u'S': 2}","InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1",2,"[14, 15, 16, 17, 18, 19]","[11.82, 9.16, 6.82, 3.71, 2.99]",COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c1csc(N)n1)C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08115,KEGG,"{u'e-': 292, u'C': 21, u'H': 27, u'O': 9, u'N': 5, u'S': 2}","InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1",2,"[25, 26, 27, 28, 29]","[11.61, 9.16, 6.82, 3.08]",COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c1csc(N)n1)C2=O)C(=O)OC(C)OC(=O)OC(C)C,"[-2, -1, 0, 1, 2]"
C08117,KEGG,"{u'e-': 212, u'C': 15, u'H': 12, u'O': 6, u'N': 4, u'S': 2}","InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[11.87, 10.63, 7.9, 5.1, 3.96, 3.36, 0.07]",Nc1nc(cs1)C(=CCC(=O)[O-])C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C08118,KEGG,"{u'e-': 198, u'C': 13, u'H': 12, u'O': 5, u'N': 5, u'S': 2}","InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1",2,"[10, 11, 12, 13, 14, 15]","[11.84, 9.16, 6.82, 3.68, 3.0]",CON=C(C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)[O-])c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C08122,KEGG,"{u'e-': 246, u'C': 21, u'H': 28, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1",1,"[27, 28, 29]","[8.63, 2.77]",CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O,"[0, 1, 2]"
C08123,KEGG,"{u'e-': 246, u'C': 21, u'H': 28, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1",1,"[27, 28, 29]","[8.63, 2.77]",CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O,"[0, 1, 2]"
C08124,KEGG,"{u'e-': 218, u'C': 21, u'H': 21, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1",2,"[19, 20, 21, 22, 23]","[13.59, 7.47, 3.3, 0.53]",CCOc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c2ccccc2cc1,"[-3, -2, -1, 0, 1]"
C08126,KEGG,"{u'e-': 184, u'C': 16, u'H': 17, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",0,"[17, 18, 19]","[3.87, 3.17]",CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1]"
C08127,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1",0,[44],[],C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)/CCC[C@]12C,[0]
C08129,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C08130,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ca+2],"[2, 3, 4, 5, 6]"
C08133,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C08136,KEGG,"{u'e-': 50, u'H': 1, u'O': 4, u'P': 1}","InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6",1,"[0, 1, 2, 3]","[12.9, 6.95, 1.8]",OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C08141,KEGG,"{u'e-': 162, u'C': 7, u'Cl': 1, u'H': 7, u'O': 6, u'P': 2, u'S': 1}","InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)",2,"[5, 6, 7, 8, 9]","[8.42, 7.71, 1.78, 1.03]",OP(=O)([O-])C(Sc1ccc(Cl)cc1)P(=O)(O)[O-],"[-4, -3, -2, -1, 0]"
C08142,KEGG,"{u'e-': 10, u'F': 1}",InChI=1S/FH.Na/h1H;/q;+1/p-1,0,"[0, 1]",[3.17],[F-],"[-1, 0]"
C08145,KEGG,"{u'e-': 224, u'H': 18, u'C': 18, u'O': 8, u'P': 2}","InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+",1,"[17, 18, 19, 20, 21]","[7.05, 6.44, 2.09, 1.49]",CC/C(=C(/CC)\c1ccc(OP(=O)([O-])[O-])cc1)/c1ccc(OP(=O)([O-])[O-])cc1,"[-5, -4, -3, -2, -1]"
C08146,KEGG,"{u'e-': 178, u'C': 16, u'F': 1, u'H': 20, u'O': 4, u'N': 3}","InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1",0,"[20, 21, 22]","[5.4, 3.07]",CC(=O)NC[C@H]1CN(C(=O)O1)c1cc(F)c(cc1)N1CCOCC1,"[0, 1, 2]"
C08148,KEGG,"{u'e-': 234, u'H': 40, u'C': 27, u'O': 4}","InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1",0,[40],[],CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C08149,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1",0,[28],[],CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,[0]
C08150,KEGG,"{u'e-': 210, u'H': 34, u'C': 24, u'O': 4}","InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1",0,[34],[],C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C08151,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1",0,[32],[],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C08152,KEGG,"{u'e-': 184, u'H': 28, u'C': 22, u'O': 3}","InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1",0,[28],[],CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C,[0]
C08153,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1",0,[28],[],CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,[0]
C08154,KEGG,"{u'e-': 236, u'H': 44, u'C': 28, u'O': 3}","InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1",0,[44],[],CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[0]
C08155,KEGG,"{u'e-': 220, u'H': 34, u'C': 27, u'O': 3}","InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,[0]
C08156,KEGG,"{u'e-': 226, u'H': 40, u'C': 27, u'O': 3}","InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1",0,[40],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,[0]
C08157,KEGG,"{u'e-': 220, u'H': 40, u'C': 26, u'O': 3}","InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1",0,[40],[],CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C08158,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1",0,[32],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C08159,KEGG,"{u'e-': 156, u'H': 19, u'C': 17, u'N': 5}","InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3",0,"[19, 20]",[2.25],CC(C)(C#N)c1cc(cc(Cn2cncn2)c1)C(C)(C)C#N,"[0, 1]"
C08160,KEGG,"{u'e-': 220, u'C': 18, u'F': 4, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1",1,"[13, 14, 15]","[13.42, 1.92]",C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(c(cc1)C#N)C(F)(F)F,"[-1, 0, 1]"
C08161,KEGG,"{u'e-': 216, u'C': 26, u'Cl': 1, u'H': 29, u'O': 1, u'N': 1}","InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;",1,"[28, 29]",[9.31],CC[NH+](CC)CCOc1ccc(cc1)/C(=C(\Cl)/c1ccccc1)/c1ccccc1,"[0, 1]"
C08162,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,[0]
C08163,KEGG,"{u'e-': 148, u'H': 11, u'C': 17, u'N': 5}","InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H",0,"[11, 12]",[2.17],N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N,"[0, 1]"
C08164,KEGG,"{u'e-': 162, u'C': 12, u'F': 3, u'H': 10, u'O': 4, u'N': 3}","InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)",0,"[10, 11]",[2.73],CC1(C)NC(=O)N(C1=O)c1cc(c(cc1)N(=O)=O)C(F)(F)F,"[0, 1]"
C08166,KEGG,"{u'e-': 216, u'C': 26, u'Cl': 1, u'H': 29, u'O': 1, u'N': 1}","InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-",1,"[28, 29]",[8.76],C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c1ccccc1)/c1ccccc1,"[0, 1]"
C08169,KEGG,"{u'e-': 182, u'C': 14, u'H': 12, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)",0,"[12, 13, 14, 15]","[5.83, 3.87, 0.85]",CN1C(=C([O-])c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1,"[-1, 0, 1, 2]"
C08171,KEGG,"{u'e-': 80, u'H': 4, u'C': 7, u'S': 1, u'O': 2}","InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-1",0,"[4, 5, 6]","[6.19, 3.34]",[O-]C(=O)c1ccccc1[S-],"[-2, -1, 0]"
C08173,KEGG,"{u'e-': 216, u'H': 30, u'C': 23, u'O': 6}","InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1",1,"[29, 30]",[12.6],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,"[-1, 0]"
C08174,KEGG,"{u'e-': 232, u'H': 31, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1",2,"[29, 30, 31]","[13.67, 12.44]",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C,"[-2, -1, 0]"
C08175,KEGG,"{u'e-': 250, u'C': 22, u'F': 1, u'H': 28, u'O': 8, u'P': 1}","InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1",2,"[26, 27, 28, 29, 30]","[13.67, 12.44, 6.21, 1.18]",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C08176,KEGG,"{u'e-': 264, u'H': 42, u'C': 29, u'O': 6}","InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1",1,"[41, 42]",[12.61],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,"[-1, 0]"
C08178,KEGG,"{u'e-': 248, u'H': 33, u'C': 25, u'O': 8}","InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1",1,"[32, 33, 34]","[12.61, 3.66]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],"[-2, -1, 0]"
C08179,KEGG,"{u'e-': 224, u'H': 32, u'C': 24, u'O': 6}","InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1",1,"[31, 32]",[12.61],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,"[-1, 0]"
C08180,KEGG,"{u'e-': 216, u'H': 30, u'C': 23, u'O': 6}","InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",1,"[29, 30]",[12.61],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C08182,KEGG,"{u'e-': 248, u'H': 38, u'C': 27, u'O': 6}","InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1",1,"[37, 38]",[12.61],CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C08183,KEGG,"{u'e-': 232, u'H': 31, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",1,"[30, 31]",[13.4],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO,"[-1, 0]"
C08184,KEGG,"{u'e-': 254, u'H': 31, u'C': 25, u'O': 8, u'F': 1}","InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1",2,"[29, 30, 31]","[13.64, 11.73]",CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(=O)C,"[-2, -1, 0]"
C08185,KEGG,"{u'e-': 286, u'H': 41, u'C': 30, u'O': 7, u'F': 1}","InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1",1,"[40, 41]",[13.63],CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,"[-1, 0]"
C08186,KEGG,"{u'e-': 226, u'H': 31, u'C': 23, u'O': 6, u'F': 1}","InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",2,"[29, 30, 31]","[13.69, 12.57]",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-2, -1, 0]"
C08187,KEGG,"{u'e-': 244, u'H': 39, u'C': 26, u'O': 2, u'N': 5}","InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1",2,"[37, 38, 39, 40]","[9.33, 8.11, 3.33]",CCNC(=O)N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](CC=C)C1,"[0, 1, 2, 3]"
C08192,KEGG,"{u'e-': 1800, u'C': 149, u'H': 241, u'O': 42, u'N': 44, u'S': 1}","InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)",3,"[238, 239, 240, 241, 242, 243, 244, 245, 246]","[12.43, 11.94, 11.46, 4.22, 3.73, 3.38, 3.03, 2.6]",CCC(C)C(N=C(O)C(C)N=C(O)C(CC(=O)[O-])N=C([O-])C(C)N=C([O-])C([NH3+])Cc1ccc(O)cc1)C(=NC(Cc1ccccc1)C(=NC(C(C)O)C(=NC(CC(=O)N)C(=NC(CO)C(=NC(Cc1ccc(O)cc1)C(=NC(CCCNC(=[NH2+])N)C(=NC(CCCC[NH3+])C(=[NH+]C(C(C)C)C(=[NH+]C(CC(C)C)C(=[NH+]CC(=NC(CCC(=[NH2+])[O-])C(=NC(CC(C)C)C(=NC(CO)C(=NC(C)C(=NC(CCCNC(=[NH2+])N)C(=[NH+]C(CCCC[NH3+])C(=[NH+]C(CC(C)C)C(=[NH+]C(CC(C)C)C(=NC(CCC(=[NH2+])[O-])C(=NC(CC(=O)[O-])C(=NC(C(C)CC)C(=NC(CCSC)C(=NC(CO)C(=NC(CCCNC(=[NH2+])N)C(=O)N)O)[O-])O)[O-])[O-])[O-])[O-])[O-])[O-])O)O)[O-])[O-])[O-])[O-])[O-])[O-])O)O)O)O)O)O)O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C08193,KEGG,"{u'e-': 104, u'H': 12, u'C': 6, u'S': 1, u'O': 5}","InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1",3,"[9, 10, 11, 12]","[13.67, 12.7, 8.64]",OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08195,KEGG,"{u'e-': 136, u'C': 12, u'Cl': 1, u'H': 17, u'O': 3, u'N': 1}","InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3",1,"[16, 17]",[8.42],C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1,"[0, 1]"
C08197,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1",0,[19],[],CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,[1]
C08200,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1",0,[19],[],CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,[1]
C08201,KEGG,"{u'e-': 80, u'H': 16, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1",0,[16],[],CC(=O)OCC[N+](C)(C)C,[1]
C08202,KEGG,"{u'e-': 88, u'H': 17, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H",1,"[16, 17]",[11.79],CC(C[N+](C)(C)C)OC(=O)N,"[0, 1]"
C08211,KEGG,"{u'e-': 228, u'H': 44, u'C': 28, u'O': 2}","InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1",0,[44],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C,[0]
C08212,KEGG,"{u'e-': 352, u'C': 15, u'I': 4, u'H': 11, u'O': 4, u'N': 1}","InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1",2,"[9, 10, 11, 12]","[9.43, 7.43, 0.27]",[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C08215,KEGG,{},,0,[0],[],,[0]
C08217,KEGG,"{u'e-': 260, u'C': 11, u'I': 3, u'H': 11, u'O': 2, u'N': 1}","InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)",0,"[11, 12, 13]","[2.85, 1.76]",CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)[O-],"[-1, 0, 1]"
C08219,KEGG,"{u'I': 1, u'e-': 54}",InChI=1S/HI.K/h1H;/q;+1/p-1,0,[0],[],[I-],[-1]
C08228,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1",1,"[25, 26]",[9.66],CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2=O,"[0, 1]"
C08230,KEGG,"{u'e-': 680, u'C': 62, u'H': 91, u'O': 14, u'N': 13, u'P': 1}","InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52?,53-,56?,57+,59-,60+,61+,62+;;/m1../s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[6.69, 6.31, 6.05, 5.82, 5.59, 5.32, 4.94, 1.81]",C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)C2[NH+]=C1C(=C1[NH+]=C(C=C3NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)C(C)(C)[C@@H]1CCC(=O)N)C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H](C1O)[n+]1c[n-]c2cc(C)c(C)cc12,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C08233,KEGG,"{u'e-': 146, u'C': 7, u'H': 8, u'O': 7, u'N': 1, u'P': 2}","InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)",3,"[5, 6, 7, 8, 9, 10, 11]","[13.01, 8.13, 7.43, 4.91, 1.44, 0.68]",OC(Cc1cnccc1)(P(=O)(O)[O-])P(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C08234,KEGG,"{u'e-': 88, u'H': 14, u'C': 7, u'O': 4}","InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1",2,"[12, 13, 14]","[13.29, 12.32]",CO[C@H]1C[C@H](O)O[C@H](C)[C@H]1O,"[-2, -1, 0]"
C08235,KEGG,"{u'e-': 96, u'H': 14, u'C': 7, u'O': 5}","InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4+,5-,6+,7-/m1/s1",3,"[11, 12, 13, 14]","[13.61, 12.91, 11.31]",CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08236,KEGG,"{u'e-': 112, u'H': 14, u'C': 7, u'O': 7}","InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1",3,"[11, 12, 13, 14]","[13.41, 12.57, 10.28]",OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08237,KEGG,"{u'e-': 88, u'H': 14, u'C': 7, u'O': 4}","InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5-,6-,7-/m0/s1",2,"[12, 13, 14]","[13.29, 12.32]",CO[C@H]1C[C@@H](O)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C08238,KEGG,"{u'e-': 526, u'H': 62, u'C': 36, u'O': 31}","InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1",7,"[55, 56, 57, 58, 59, 60, 61, 62]","[13.67, 13.03, 12.69, 12.43, 12.18, 11.91, 11.52]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08239,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.92, 13.41, 12.99, 12.54, 12.15, 11.7]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08240,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.69, 13.18, 12.69, 12.13, 11.25]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08241,KEGG,"{u'e-': 170, u'H': 17, u'C': 12, u'O': 10}","InChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/p-1/t3-,4-,6-,7+,8+,9?,11-,12?;/m0./s1",3,"[14, 15, 16, 17, 18]","[12.94, 12.27, 11.29, 3.17]",C[C@@H]1O[C@H](O)C(OC2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08242,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23?,24+/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.74, 13.37, 12.77, 12.39, 12.05, 11.63]",OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(OC2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08243,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.81, 13.41, 13.08, 12.74, 12.34, 11.86]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08244,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10?,11+,12?/m0/s1",4,"[18, 19, 20, 21, 22]","[13.33, 12.77, 12.17, 11.27]",C[C@@H]1OC(OC2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08245,KEGG,"{u'e-': 166, u'H': 20, u'C': 11, u'O': 10}","InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10?,11+/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.79, 13.29, 12.74, 12.16, 11.25]",O[C@@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08246,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.74, 13.22, 12.71, 12.14, 11.25]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08247,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.74, 13.22, 12.71, 12.14, 11.25]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08248,KEGG,"{u'e-': 354, u'H': 42, u'C': 24, u'O': 21}","InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23?,24+/m1/s1",6,"[36, 37, 38, 39, 40, 41, 42]","[13.74, 13.37, 12.77, 12.39, 12.05, 11.63]",OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@](CO)(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08249,KEGG,"{u'e-': 144, u'C': 9, u'H': 12, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/t7-,8+,9+/m0/s1",1,"[11, 12, 13, 14]","[13.82, 6.25, 1.22]",O[C@H]1C[C@@H](O[C@@H]1COP(=O)([O-])[O-])[n+]1cccnc1,"[-2, -1, 0, 1]"
C08250,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10?,11-,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.97, 13.28, 12.75, 12.16, 11.27]",OC[C@H]1O[C@@H](O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08251,KEGG,"{u'e-': 268, u'H': 32, u'C': 18, u'O': 16}","InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17?,18+/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.91, 13.53, 13.14, 12.72, 12.28, 11.79]",OC[C@H]1O[C@@](CO)(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08252,KEGG,"{u'e-': 440, u'H': 52, u'C': 30, u'O': 26}","InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.92, 13.5, 12.91, 12.56, 12.27, 11.97, 11.57]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08253,KEGG,{},,0,[0],[],,[0]
C08254,KEGG,"{u'e-': 184, u'H': 24, u'C': 12, u'O': 11}","InChI=1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1",4,"[20, 21, 22, 23, 24]","[13.52, 13.02, 12.41, 11.86]",OC[C@@H](O)[C@@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08255,KEGG,"{u'e-': 114, u'H': 16, u'C': 7, u'O': 7}","InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1",3,"[13, 14, 15, 16]","[13.81, 13.13, 12.46]",OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"[-3, -2, -1, 0]"
C08257,KEGG,"{u'e-': 104, u'H': 14, u'C': 7, u'O': 6}","InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1",3,"[11, 12, 13, 14]","[13.72, 13.0, 12.36]",CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08258,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1",2,"[10, 11, 12]","[13.45, 12.61]",O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O,"[-2, -1, 0]"
C08259,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1",2,"[10, 11, 12]","[13.45, 12.61]",O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C08260,KEGG,"{u'e-': 114, u'H': 16, u'C': 7, u'O': 7}","InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1",3,"[13, 14, 15, 16]","[13.81, 13.13, 12.46]",OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO,"[-3, -2, -1, 0]"
C08261,KEGG,"{u'e-': 102, u'H': 14, u'C': 9, u'O': 4}","InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",0,"[14, 15, 16]","[4.98, 4.15]",[O-]C(=O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C08262,KEGG,"{u'e-': 56, u'H': 9, u'C': 5, u'O': 2}","InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",0,"[9, 10]",[5.01],CC(C)CC(=O)[O-],"[-1, 0]"
C08263,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3",0,"[13, 14]",[4.24],C[N+](C)(C)CCC(=O)[O-],"[0, 1]"
C08264,KEGG,"{u'e-': 78, u'H': 9, u'C': 4, u'O': 3, u'N': 3}","InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1",1,"[8, 9, 10]","[7.13, 2.12]",NC(=O)NC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C08265,KEGG,"{u'e-': 94, u'C': 6, u'H': 11, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1",1,"[10, 11, 12]","[8.45, 1.84]",[NH3+][C@@H](CS(=O)CC=C)C(=O)[O-],"[-1, 0, 1]"
C08266,KEGG,"{u'e-': 100, u'H': 9, u'C': 6, u'O': 5, u'N': 2}","InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",1,"[8, 9, 10, 11]","[9.09, 2.92, 1.7]",[NH3+][C@@H](CCNC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C08267,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1",1,"[6, 7, 8]","[10.68, 1.76]",[O-]C(=O)[C@@H]1CC[NH2+]1,"[-1, 0, 1]"
C08268,KEGG,"{u'e-': 68, u'H': 9, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1",1,"[8, 9, 10]","[9.92, 1.96]",[O-]C(=O)[C@@H]1CC=CC[NH2+]1,"[-1, 0, 1]"
C08269,KEGG,"{u'e-': 86, u'H': 13, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1",1,"[12, 13, 14]","[13.3, 2.06]",C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-],"[-1, 0, 1]"
C08270,KEGG,"{u'e-': 72, u'H': 10, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",1,"[9, 10, 11, 12]","[9.46, 4.4, 2.24]",NOCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C08271,KEGG,"{u'e-': 108, u'H': 14, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1",2,"[12, 13, 14, 15, 16]","[13.23, 9.54, 5.63, 2.03]",[NH3+][C@@H](CCC(=O)NC1(O)CC1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08272,KEGG,"{u'e-': 112, u'H': 9, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",0,"[9, 10, 11]","[5.54, 3.86]",C(Nc1c2[nH]cnc2ncn1)c1ccco1,"[0, 1, 2]"
C08273,KEGG,"{u'e-': 90, u'H': 13, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1",1,"[12, 13, 14]","[9.47, 2.59]",[NH3+][C@@H](CC1=CCC=CC1)C(=O)[O-],"[-1, 0, 1]"
C08275,KEGG,"{u'e-': 134, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",2,"[12, 13, 14, 15, 16]","[9.43, 8.83, 2.45, 1.67]",[NH3+][C@@H](CSCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08276,KEGG,"{u'e-': 64, u'H': 7, u'C': 4, u'S': 1, u'O': 2}","InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)",0,"[7, 8]",[4.68],CSCCC(=O)[O-],"[-1, 0]"
C08277,KEGG,"{u'e-': 110, u'H': 16, u'C': 10, u'O': 4}","InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",0,"[16, 17, 18]","[5.32, 4.72]",[O-]C(=O)CCCCCCCCC(=O)[O-],"[-2, -1, 0]"
C08278,KEGG,"{u'e-': 94, u'H': 12, u'C': 8, u'O': 4}","InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",0,"[12, 13, 14]","[4.9, 4.15]",[O-]C(=O)CCCCCCC(=O)[O-],"[-2, -1, 0]"
C08279,KEGG,"{u'e-': 54, u'H': 7, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+",0,"[7, 8]",[4.97],C/C=C(\C)/C(=O)[O-],"[-1, 0]"
C08280,KEGG,"{u'e-': 144, u'H': 17, u'C': 12, u'O': 5, u'N': 2}","InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9?/m0/s1",1,"[16, 17, 18, 19, 20, 21]","[9.54, 5.84, 3.98, 1.88, 1.18]",[NH3+][C@@H](CCC(=O)NC(C[C@@H]1CC1=C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C08281,KEGG,"{u'e-': 192, u'H': 43, u'C': 22, u'O': 2}","InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)",0,"[43, 44]",[4.95],CCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C08282,KEGG,"{u'e-': 156, u'H': 31, u'C': 18, u'O': 2}","InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1",0,"[31, 32]",[4.95],[O-]C(=O)CCCCCCCCCCCC[C@H]1CCC=C1,"[-1, 0]"
C08283,KEGG,"{u'e-': 86, u'H': 15, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3",0,"[15, 16]",[2.39],C[N+]1(C)CCCCC1C(=O)[O-],"[0, 1]"
C08284,KEGG,"{u'e-': 102, u'H': 15, u'C': 6, u'O': 3, u'N': 4}","InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1",2,"[13, 14, 15, 16]","[12.11, 8.75, 2.2]",NC(=[NH2+])NCC(O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C08285,KEGG,"{u'e-': 160, u'H': 31, u'C': 16, u'O': 4}","InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)",0,"[31, 32]",[4.95],OCCCCCCC(O)CCCCCCCCC(=O)[O-],"[-1, 0]"
C08286,KEGG,"{u'e-': 110, u'H': 17, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1",2,"[15, 16, 17, 18]","[12.26, 9.08, 2.29]",NC(=[NH2+])NCC[C@@H](O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C08287,KEGG,"{u'e-': 76, u'H': 11, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6?/m0/s1",1,"[10, 11, 12]","[9.51, 2.52]",[NH3+]C(C[C@@H]1CC1=C)C(=O)[O-],"[-1, 0, 1]"
C08288,KEGG,"{u'e-': 94, u'H': 16, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1",2,"[14, 15, 16, 17]","[12.88, 9.53, 2.53]",NC(=[NH2+])CCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C08289,KEGG,"{u'e-': 104, u'H': 9, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1",1,"[8, 9, 10, 11]","[8.5, 3.86, 1.74]",[NH3+][C@@H](Cn1c(=O)[nH]ccc1=O)C(=O)[O-],"[-1, 0, 1, 2]"
C08290,KEGG,"{u'e-': 96, u'H': 10, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1",1,"[9, 10, 11, 12]","[9.12, 5.99, 2.04]",Nc1nccc(C[C@H]([NH3+])C(=O)[O-])n1,"[-1, 0, 1, 2]"
C08291,KEGG,"{u'e-': 64, u'H': 10, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1",1,"[9, 10, 11, 12]","[9.86, 6.61, 1.96]",C[NH2+]C[C@H](N)C(=O)[O-],"[-1, 0, 1, 2]"
C08292,KEGG,"{u'e-': 68, u'H': 9, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)",1,"[8, 9, 10]","[9.52, 2.41]",[NH3+]C(C1CC1=C)C(=O)[O-],"[-1, 0, 1]"
C08294,KEGG,"{u'e-': 100, u'H': 8, u'C': 6, u'O': 6, u'N': 1}","InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1",1,"[7, 8, 9, 10]","[9.46, 2.38, 1.44]",[NH3+][C@@H](CCOC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C08295,KEGG,"{u'e-': 94, u'C': 6, u'H': 11, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1",1,"[10, 11, 12]","[8.44, 1.84]",CC=CS(=O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C08296,KEGG,"{u'e-': 98, u'H': 6, u'C': 5, u'O': 5, u'N': 3}","InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1",1,"[5, 6, 7, 8]","[7.06, 4.95, 1.41]",[NH3+][C@@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-],"[-2, -1, 0, 1]"
C08298,KEGG,"{u'e-': 84, u'H': 8, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1",1,"[7, 8, 9, 10, 11]","[8.36, 4.3, 1.68, 0.76]",[NH3+][C@@H]([C@@H]1CC(=O)NO1)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C08299,KEGG,"{u'e-': 110, u'H': 17, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3",2,"[15, 16, 17]","[9.91, 9.23]",C[NH+](C)CCc1c[nH]c2ccc(O)cc12,"[-1, 0, 1]"
C08300,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1",2,"[12, 13, 14]","[13.9, 9.37]",C[C@H]([NH3+])[C@@H](O)c1ccccc1,"[-1, 0, 1]"
C08301,KEGG,"{u'e-': 80, u'H': 12, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1",1,"[11, 12]",[7.55],C[C@H]([NH3+])C(=O)c1ccccc1,"[0, 1]"
C08302,KEGG,"{u'e-': 102, u'H': 17, u'C': 12, u'N': 2}","InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3",1,"[16, 17]",[9.55],C[NH+](C)CCc1c[nH]c2ccccc12,"[0, 1]"
C08303,KEGG,"{u'e-': 70, u'H': 14, u'C': 6, u'N': 3}","InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)",1,"[13, 14]",[12.44],CC(=CCNC(=[NH2+])N)C,"[0, 1]"
C08304,KEGG,"{u'e-': 94, u'H': 15, u'C': 11, u'N': 2}","InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",1,"[14, 15]",[9.27],C[NH+](C)Cc1c[nH]c2ccccc12,"[0, 1]"
C08305,KEGG,"{u'e-': 54, u'H': 8, u'C': 4, u'O': 1, u'N': 2}","InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+",0,"[8, 9]",[2.58],CC=NN(C)C=O,"[0, 1]"
C08306,KEGG,"{u'e-': 58, u'H': 16, u'C': 6, u'N': 1}","InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",1,"[15, 16]",[10.21],CCCCCC[NH3+],"[0, 1]"
C08307,KEGG,"{u'e-': 294, u'H': 40, u'C': 28, u'O': 4, u'N': 8}","InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m1/s1",3,"[37, 38, 39, 40, 41, 42, 43]","[12.44, 11.81, 9.47, 6.57, 4.75, 4.08]",NC(=[NH2+])NCCCCNC(=O)C=Cc1cc2c(O[C@H]([C@@H]2C(=O)NCCCCNC(=[NH2+])N)c2ccc(O)cc2)cc1,"[-1, 0, 1, 2, 3, 4, 5]"
C08308,KEGG,"{u'e-': 310, u'H': 42, u'C': 29, u'O': 5, u'N': 8}","InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m1/s1",3,"[39, 40, 41, 42, 43, 44, 45]","[12.43, 11.8, 9.47, 6.47, 4.66, 4.0]",COc1cc(C=CC(=O)NCCCCNC(=[NH2+])N)cc2c1O[C@H]([C@@H]2C(=O)NCCCCNC(=[NH2+])N)c1ccc(O)cc1,"[-1, 0, 1, 2, 3, 4, 5]"
C08309,KEGG,"{u'e-': 118, u'H': 19, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3",1,"[18, 19]",[9.58],COc1ccc2[nH]cc(CC[NH+](C)C)c2c1,"[0, 1]"
C08310,KEGG,"{u'e-': 122, u'H': 20, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3",1,"[19, 20]",[10.03],C[NH2+]CCc1cc(OC)c(OC)c(OC)c1,"[0, 1]"
C08311,KEGG,"{u'e-': 60, u'H': 6, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)",1,"[5, 6, 7]","[7.46, 5.78]",[NH3+]Cc1cc(=O)[n-]o1,"[-1, 0, 1]"
C08312,KEGG,"{u'e-': 110, u'H': 17, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3",2,"[15, 16, 17]","[9.78, 8.97]",C[NH+](C)CCc1c[nH]c2cccc(O)c12,"[-1, 0, 1]"
C08313,KEGG,"{u'e-': 70, u'H': 9, u'C': 9, u'N': 1}","InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",0,[9],[],Cc1c[nH]c2ccccc12,[0]
C08314,KEGG,"{u'e-': 176, u'H': 35, u'C': 18, u'O': 4}","InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1",1,"[34, 35, 36]","[13.91, 4.62]",CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C08315,KEGG,"{u'e-': 154, u'H': 29, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-",0,"[29, 30]",[4.99],CCCC/C=C/C=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C08316,KEGG,"{u'e-': 190, u'H': 41, u'C': 22, u'O': 2}","InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",0,"[41, 42]",[4.95],CCCCCCCC/C=C\CCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C08317,KEGG,"{u'e-': 120, u'H': 23, u'C': 12, u'O': 3}","InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)",0,"[23, 24]",[4.95],OCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C08318,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m0/s1",0,"[31, 32]",[4.74],CCCCC/C=C\C/C=C\[C@H](O)CCCCCCC(=O)[O-],"[-1, 0]"
C08319,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-",0,"[27, 28]",[4.57],CCCC/C=C/C=C/C=C\CCCCC(=O)CCC(=O)[O-],"[-1, 0]"
C08320,KEGG,"{u'e-': 208, u'H': 47, u'C': 24, u'O': 2}","InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",0,"[47, 48]",[4.95],CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C08321,KEGG,"{u'e-': 156, u'H': 31, u'C': 18, u'O': 2}","InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)",0,"[31, 32]",[4.75],CCCCCCCCC1=C(CCCCCCC(=O)[O-])C1,"[-1, 0]"
C08322,KEGG,"{u'e-': 126, u'H': 25, u'C': 14, u'O': 2}","InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-",0,"[25, 26]",[4.99],CCCC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C08323,KEGG,"{u'e-': 206, u'H': 45, u'C': 24, u'O': 2}","InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-",0,"[45, 46]",[4.95],CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C08324,KEGG,"{u'e-': 190, u'H': 20, u'C': 14, u'O': 9, u'N': 2}","InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1",3,"[17, 18, 19, 20]","[13.21, 12.29, 11.47]",COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-3, -2, -1, 0]"
C08325,KEGG,"{u'e-': 242, u'H': 27, u'C': 20, u'O': 11, u'N': 1}","InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1",4,"[23, 24, 25, 26, 27]","[13.46, 12.98, 12.43, 11.91]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08326,KEGG,"{u'e-': 458, u'H': 49, u'C': 39, u'O': 21, u'N': 1}","InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1",6,"[43, 44, 45, 46, 47, 48, 49]","[13.75, 13.38, 12.8, 12.43, 12.09, 11.67]",O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C=CC(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08327,KEGG,"{u'e-': 388, u'H': 41, u'C': 34, u'O': 17, u'N': 1}","InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1",6,"[35, 36, 37, 38, 39, 40, 41]","[13.93, 13.42, 13.0, 12.57, 12.2, 11.75]",OC[C@H]1O[C@@H](Oc2ccc(C=CC(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08328,KEGG,"{u'e-': 146, u'H': 17, u'C': 11, u'O': 7, u'N': 1}","InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1",2,"[15, 16, 17]","[13.19, 12.21]",OC[C@H]1O[C@@H](O[C@H](C#N)C(=C)CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C08329,KEGG,"{u'e-': 144, u'H': 17, u'C': 12, u'O': 6, u'N': 1}","InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1",2,"[15, 16, 17]","[13.2, 12.21]",OC[C@H]1O[C@@H](O[C@@]2(CCC=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C08330,KEGG,"{u'e-': 164, u'H': 17, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9?,10-,11-,12+,13-,14-/m1/s1",3,"[14, 15, 16, 17]","[13.21, 12.33, 11.65]",OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08331,KEGG,"{u'e-': 160, u'H': 17, u'C': 12, u'O': 8, u'N': 1}","InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1",3,"[14, 15, 16, 17]","[13.23, 12.5, 11.95]",OC[C@H]1O[C@@H](O[C@]2(C=C[C@H](O)[C@H]2O)C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08332,KEGG,"{u'e-': 140, u'H': 19, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1",2,"[17, 18, 19]","[13.2, 12.21]",CC(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-2, -1, 0]"
C08333,KEGG,"{u'e-': 218, u'H': 27, u'C': 16, u'O': 11, u'N': 1}","InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1",4,"[23, 24, 25, 26, 27]","[13.47, 12.98, 12.43, 11.91]",CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-4, -3, -2, -1, 0]"
C08334,KEGG,"{u'e-': 140, u'H': 19, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1",2,"[17, 18, 19]","[13.2, 12.21]",CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-2, -1, 0]"
C08335,KEGG,"{u'e-': 226, u'H': 25, u'C': 19, u'O': 10, u'N': 1}","InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11?,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1",4,"[21, 22, 23, 24, 25]","[13.58, 13.06, 12.46, 11.93]",O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08336,KEGG,"{u'e-': 226, u'H': 29, u'C': 17, u'O': 11, u'N': 1}","InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1",4,"[25, 26, 27, 28, 29]","[13.47, 12.98, 12.43, 11.91]",CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-4, -3, -2, -1, 0]"
C08337,KEGG,"{u'e-': 208, u'H': 25, u'C': 16, u'O': 10, u'N': 1}","InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1",4,"[21, 22, 23, 24, 25]","[13.59, 13.07, 12.46, 11.93]",CC(=C)[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-4, -3, -2, -1, 0]"
C08338,KEGG,"{u'e-': 138, u'H': 17, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/m1/s1",2,"[15, 16, 17]","[13.2, 12.21]",CC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N,"[-2, -1, 0]"
C08339,KEGG,"{u'e-': 250, u'H': 27, u'C': 20, u'O': 12, u'N': 1}","InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1",4,"[23, 24, 25, 26, 27]","[13.45, 12.97, 12.42, 11.9]",OC[C@H]1O[C@@H](OC(C#N)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08340,KEGG,"{u'e-': 146, u'H': 17, u'C': 11, u'O': 7, u'N': 1}","InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1",2,"[15, 16, 17]","[13.18, 12.21]",OC[C@H]1O[C@@H](OC/C=C(/CO)\C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C08341,KEGG,"{u'e-': 154, u'H': 17, u'C': 11, u'O': 8, u'N': 1}","InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1",3,"[14, 15, 16, 17]","[13.66, 13.06, 12.19]",OC[C@H]1O[C@@H](OCC2OC2(CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08342,KEGG,"{u'e-': 188, u'H': 15, u'C': 14, u'O': 10, u'N': 1}","InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1",2,"[13, 14, 15, 16, 17]","[13.2, 12.2, 2.67, 1.98]",OC[C@H]1O[C@@H](O/C(=C(\CC(=O)[O-])/C=C\C(=O)[O-])/C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08344,KEGG,"{u'e-': 152, u'H': 17, u'C': 12, u'O': 7, u'N': 1}","InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1",2,"[15, 16, 17]","[13.19, 12.21]",OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C08345,KEGG,"{u'e-': 164, u'H': 17, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1",3,"[14, 15, 16, 17]","[13.2, 12.21, 9.32]",OC[C@H]1O[C@@H](O[C@H](C#N)c2cc(O)ccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08346,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1",3,"[7, 8, 9, 10]","[13.86, 12.31, 11.24]",OC[C@@]1(O)CO[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08347,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'O': 4}","InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1",2,"[8, 9, 10]","[13.39, 12.34]",O[C@@H]1C[C@H](O)[C@H](O)CO1,"[-2, -1, 0]"
C08348,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C08349,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",3,"[11, 12, 13, 14]","[12.97, 11.73, 8.23]",[NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C08350,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1",3,"[6, 7, 8, 9, 10]","[13.66, 12.73, 11.31, 3.21]",O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C08351,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1",3,"[9, 10, 11, 12]","[13.33, 12.26, 10.91]",OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08352,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08353,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1",3,"[7, 8, 9, 10]","[13.76, 12.79, 11.31]",O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08354,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1",2,"[8, 9, 10]","[12.84, 10.29]",OC[C@]1(O)OC[C@@H](O)[C@H]1O,"[-2, -1, 0]"
C08355,KEGG,"{u'e-': 112, u'H': 14, u'C': 7, u'O': 7}","InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1",3,"[11, 12, 13, 14]","[13.41, 12.57, 10.28]",OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08356,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1",3,"[9, 10, 11, 12]","[13.57, 12.64, 10.29]",OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08357,KEGG,"{u'e-': 188, u'H': 23, u'C': 18, u'S': 1, u'O': 5}","InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1",0,[23],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OS(=O)(=O)[O-])c4)[C@@H]1CC[C@@H]2O,[-1]
C08358,KEGG,"{u'e-': 202, u'H': 23, u'C': 19, u'S': 1, u'O': 6}","InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1",0,[23],[],COc1c(OS(=O)(=O)[O-])cc2CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3c2c1,[-1]
C08359,KEGG,"{u'e-': 204, u'H': 25, u'C': 19, u'S': 1, u'O': 6}","InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1",0,[25],[],COc1c(OS(=O)(=O)[O-])cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2c1,[-1]
C08362,KEGG,"{u'e-': 142, u'H': 29, u'C': 16, u'O': 2}","InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",0,"[29, 30]",[4.99],CCCCCC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C08363,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-",0,"[33, 34]",[4.89],CCCCCCCCCCC/C=C\CCCCC(=O)[O-],"[-1, 0]"
C08364,KEGG,"{u'e-': 154, u'H': 29, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-",0,"[29, 30]",[4.99],CCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-],"[-1, 0]"
C08365,KEGG,"{u'e-': 166, u'H': 33, u'C': 18, u'O': 3}","InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1",0,"[33, 34]",[4.99],CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C08366,KEGG,"{u'e-': 164, u'H': 33, u'C': 19, u'O': 2}","InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)",0,"[33, 34]",[4.75],CCCCCCCCC1=C(CCCCCCCC(=O)[O-])C1,"[-1, 0]"
C08367,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+",0,"[33, 34]",[4.95],CCCCCC/C=C/CCCCCCCCCC(=O)[O-],"[-1, 0]"
C08368,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1",0,"[31, 32]",[4.99],CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C08369,KEGG,"{u'e-': 78, u'H': 10, u'C': 6, u'S': 2}","InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2",0,[10],[],C=CCSSCC=C,[0]
C08370,KEGG,"{u'e-': 62, u'H': 10, u'C': 6, u'S': 1}","InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2",0,[10],[],C=CCSCC=C,[0]
C08371,KEGG,"{u'e-': 50, u'H': 6, u'C': 2, u'S': 2}",InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,0,[6],[],CSSC,[0]
C08372,KEGG,"{u'e-': 66, u'H': 6, u'C': 2, u'S': 3}",InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,0,[6],[],CSSSC,[0]
C08373,KEGG,"{u'e-': 82, u'H': 14, u'C': 6, u'S': 2}","InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3",0,[14],[],CCCSSCCC,[0]
C08374,KEGG,"{u'e-': 98, u'H': 26, u'C': 12}","InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3",0,[26],[],CCCCCCCCCCCC,[0]
C08375,KEGG,"{u'e-': 100, u'H': 20, u'C': 12, u'O': 1}","InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-",0,[20],[],CC/C=C\C/C=C\C/C=C\CCO,[0]
C08376,KEGG,"{u'e-': 250, u'H': 64, u'C': 31}","InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",0,[64],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,[0]
C08377,KEGG,"{u'e-': 262, u'H': 60, u'C': 31, u'O': 2}","InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3",1,"[59, 60]",[7.81],CCCCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCCCCCCC,"[-1, 0]"
C08378,KEGG,"{u'e-': 258, u'H': 64, u'C': 31, u'O': 1}","InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3",0,[64],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,[0]
C08379,KEGG,"{u'e-': 256, u'H': 62, u'C': 31, u'O': 1}","InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3",0,[62],[],CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC,[0]
C08380,KEGG,"{u'e-': 64, u'H': 14, u'C': 7, u'O': 1}","InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",0,[14],[],CCCCCC(=O)C,[0]
C08381,KEGG,"{u'e-': 218, u'H': 54, u'C': 26, u'O': 1}","InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3",0,[54],[],CCCCCCCCCCCCCCCCCCCCCCCCCCO,[0]
C08382,KEGG,"{u'e-': 96, u'H': 4, u'C': 2, u'S': 5}",InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2,0,[4],[],C1SSCSSS1,[0]
C08383,KEGG,"{u'e-': 64, u'H': 8, u'C': 4, u'S': 2}","InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3",0,[8],[],CSSCC=C,[0]
C08384,KEGG,"{u'e-': 234, u'H': 60, u'C': 29}","InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3",0,[60],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,[0]
C08385,KEGG,"{u'e-': 242, u'H': 60, u'C': 29, u'O': 1}","InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1",0,[60],[],CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC,[0]
C08386,KEGG,"{u'e-': 240, u'H': 58, u'C': 29, u'O': 1}","InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3",0,[58],[],CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC,[0]
C08387,KEGG,"{u'e-': 234, u'H': 58, u'C': 28, u'O': 1}","InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",0,[58],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,[0]
C08388,KEGG,"{u'e-': 122, u'H': 32, u'C': 15}","InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",0,[32],[],CCCCCCCCCCCCCCC,[0]
C08389,KEGG,"{u'e-': 48, u'H': 6, u'C': 3, u'S': 1, u'O': 1}","InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3",0,[6],[],CCC=S=O,[0]
C08390,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'S': 1}","InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",1,"[7, 8]",[10.2],CCCS,"[-1, 0]"
C08391,KEGG,"{u'e-': 42, u'H': 8, u'C': 3, u'S': 1}","InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",1,"[7, 8]",[10.12],CC(C)S,"[-1, 0]"
C08392,KEGG,"{u'e-': 250, u'H': 62, u'C': 30, u'O': 1}","InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3",0,[62],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,[0]
C08393,KEGG,"{u'e-': 266, u'H': 68, u'C': 33}","InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3",0,[68],[],CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,[0]
C08394,KEGG,"{u'e-': 278, u'H': 64, u'C': 33, u'O': 2}","InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",1,"[63, 64]",[7.81],CCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCCCCCC)O,"[-1, 0]"
C08395,KEGG,"{u'e-': 92, u'H': 14, u'C': 13}","InChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+",0,[14],[],CC/C=C/C=C/C#CC#C/C=C/C,[0]
C08396,KEGG,"{u'e-': 148, u'H': 25, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+",0,"[25, 26, 27]","[6.89, 4.96]",CCCC#CC#CCCC=CC=CC(=O)NCC(C)C,"[0, 1, 2]"
C08397,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'S': 2}","InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2",0,[8],[],C=CC#Cc1ccc(s1)c1cccs1,[0]
C08398,KEGG,"{u'e-': 88, u'H': 8, u'C': 12, u'O': 1}","InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3",0,[8],[],CC#CC#CC(=O)c1ccccc1,[0]
C08399,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}","InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2",0,[10],[],C(C#Cc1ccco1)c1ccccc1,[0]
C08400,KEGG,"{u'e-': 238, u'C': 13, u'H': 24, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/t8-,10-,11+,12-,13+,26?/m1/s1",2,"[22, 23, 24]","[13.33, 12.45]",CS(=O)CCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08401,KEGG,"{u'e-': 230, u'C': 13, u'H': 24, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1",2,"[22, 23, 24]","[13.33, 12.45]",CSCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08402,KEGG,"{u'e-': 140, u'H': 22, u'C': 17, u'O': 2}","InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1",0,[22],[],CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCO,[0]
C08403,KEGG,"{u'e-': 204, u'C': 12, u'H': 20, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])CCCC=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08404,KEGG,"{u'e-': 174, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/t4-,5-,6+,7-,8+/m1/s1",2,"[12, 13, 14]","[13.33, 12.45]",CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08405,KEGG,"{u'e-': 230, u'C': 11, u'H': 20, u'O': 11, u'N': 1, u'S': 3}","InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/t6-,8-,9+,10-,11+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08406,KEGG,"{u'e-': 214, u'C': 12, u'H': 22, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,8-,9+,10-,11+,12+/m1/s1",2,"[20, 21, 22]","[13.32, 12.45]",CC[C@](C)(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08407,KEGG,"{u'e-': 198, u'C': 11, u'H': 20, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1",2,"[18, 19, 20]","[13.33, 12.45]",CC[C@H](C)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08408,KEGG,"{u'e-': 206, u'C': 11, u'H': 20, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/t5-,7-,8+,9-,10+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CC(C)(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08409,KEGG,"{u'e-': 222, u'C': 12, u'H': 22, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1",2,"[20, 21, 22]","[13.33, 12.45]",CSCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08410,KEGG,"{u'e-': 238, u'C': 12, u'H': 22, u'O': 11, u'N': 1, u'S': 3}","InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/t7-,9-,10+,11-,12+/m1/s1",2,"[20, 21, 22]","[13.33, 12.45]",CS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08411,KEGG,"{u'e-': 222, u'C': 11, u'H': 20, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/t6-,8-,9+,10-,11+,24?/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CS(=O)CCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08412,KEGG,"{u'e-': 214, u'C': 11, u'H': 20, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CSCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08413,KEGG,"{u'e-': 182, u'C': 9, u'H': 16, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1",2,"[14, 15, 16]","[13.33, 12.45]",CCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08414,KEGG,"{u'e-': 230, u'C': 15, u'H': 20, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",COc1cccc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-3, -2, -1]"
C08415,KEGG,"{u'e-': 196, u'C': 11, u'H': 18, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1",2,"[16, 17, 18]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])CCC=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08416,KEGG,"{u'e-': 212, u'C': 12, u'H': 20, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1",2,"[18, 19, 20]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])C[C@@H](O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08417,KEGG,"{u'e-': 222, u'C': 15, u'H': 20, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08418,KEGG,"{u'e-': 190, u'C': 10, u'H': 18, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/t5-,6-,7+,8-,10+/m1/s1",2,"[16, 17, 18]","[13.33, 12.45]",CC(C)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08419,KEGG,"{u'e-': 230, u'C': 12, u'H': 22, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1",2,"[20, 21, 22]","[13.33, 12.45]",CS(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08420,KEGG,"{u'e-': 228, u'C': 12, u'H': 20, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CS(=O)C=CCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C08422,KEGG,"{u'e-': 242, u'C': 16, u'H': 19, u'O': 10, u'N': 2, u'S': 2}","InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11+/t10-,13-,14+,15-,16+/m1/s1",3,"[16, 17, 18, 19]","[13.33, 12.45, 9.18]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2c[nH]c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1]"
C08423,KEGG,"{u'e-': 250, u'C': 17, u'H': 21, u'O': 10, u'N': 2, u'S': 2}","InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1",2,"[19, 20, 21]","[13.33, 12.45]",COc1c2c(CC(=NOS(=O)(=O)[O-])S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2ccc1,"[-3, -2, -1]"
C08424,KEGG,"{u'e-': 250, u'C': 17, u'H': 21, u'O': 10, u'N': 2, u'S': 2}","InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1",2,"[19, 20, 21]","[13.33, 12.45]",COn1cc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,"[-3, -2, -1]"
C08425,KEGG,"{u'e-': 204, u'C': 11, u'H': 18, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1",2,"[16, 17, 18]","[13.32, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])C[C@@H](O)C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08426,KEGG,"{u'e-': 222, u'C': 14, u'H': 18, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1",3,"[15, 16, 17, 18]","[13.33, 12.45, 9.5]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1]"
C08427,KEGG,"{u'e-': 188, u'C': 10, u'H': 16, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1",2,"[14, 15, 16]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])CC=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C08428,KEGG,"{u'e-': 274, u'C': 16, u'H': 18, u'O': 12, u'N': 2, u'S': 3}","InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1",2,"[16, 17, 18]","[13.33, 12.45]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2cn(c3ccccc23)S(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2]"
C08429,KEGG,"{u'e-': 182, u'C': 11, u'H': 13, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1",2,"[11, 12, 13, 14, 15, 16]","[12.58, 11.04, 6.25, 2.67, 1.21]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1ccc(=[NH2+])c(c1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C08430,KEGG,"{u'e-': 160, u'H': 15, u'C': 10, u'O': 8, u'N': 3}","InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1",3,"[12, 13, 14, 15, 16]","[13.33, 12.76, 12.11, 0.32]",Nc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c(=O)[nH]1,"[-3, -2, -1, 0, 1]"
C08431,KEGG,"{u'e-': 132, u'H': 13, u'C': 10, u'O': 3, u'N': 5}","InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1",1,"[12, 13, 14]","[13.53, 4.99]",Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1,"[-1, 0, 1]"
C08432,KEGG,"{u'e-': 148, u'H': 13, u'C': 10, u'O': 5, u'N': 5}","InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",2,"[11, 12, 13, 14]","[13.33, 12.41, 1.14]",Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C08433,KEGG,"{u'e-': 382, u'H': 50, u'C': 43, u'O': 6, u'N': 4}","InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37-,38+,39-,40+,41-,42+,43+/m0/s1",2,"[48, 49, 50]","[10.02, 7.86]",COC(=O)C1C[C@]23CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6c(N(C2)[C@@]58O[C@@H]4[NH+]2CC[C@@]4([C@H]32)C1=Nc1ccccc41)c(OC)ccc6,"[0, 1, 2]"
C08434,KEGG,"{u'e-': 78, u'H': 7, u'C': 6, u'N': 5}","InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)",0,"[7, 8, 9]","[5.56, 3.96]",CNc1c2[nH]cnc2ncn1,"[0, 1, 2]"
C08435,KEGG,"{u'e-': 108, u'H': 13, u'C': 10, u'N': 5}","InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3",0,"[13, 14]",[3.93],CC(=CCn1cnc(N)c2ncnc12)C,"[0, 1]"
C08437,KEGG,"{u'e-': 160, u'H': 16, u'C': 10, u'O': 7, u'N': 4}","InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1",3,"[13, 14, 15, 16, 17]","[13.22, 12.21, 9.46, 3.23]",Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,"[-3, -2, -1, 0, 1]"
C08438,KEGG,"{u'e-': 486, u'C': 39, u'H': 54, u'O': 14, u'N': 10, u'S': 1}","InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[5.31, 4.78, 4.41, 4.1, 3.79, 3.47, 3.13, 2.7]",CC[C@H](C)[C@@H]1[NH+]=C([O-])CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H]([NH+]=C([O-])CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N1C[C@H](O)C[C@H]1C(=[NH+][C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C08439,KEGG,"{u'e-': 418, u'C': 35, u'H': 48, u'O': 11, u'N': 8, u'S': 1}","InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1",1,"[47, 48, 49, 50, 51, 52, 53]","[7.3, 4.27, 3.43, 2.87, 2.36, 1.81]",C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2,"[-1, 0, 1, 2, 3, 4, 5]"
C08440,KEGG,"{u'e-': 282, u'C': 15, u'H': 34, u'O': 8, u'N': 9, u'P': 1, u'S': 1}","InChI=1S/C15H34N9O8PS/c1-9(12(25)23-11(14(27)28)6-2-3-7-20-15(17)18)22-13(26)10(16)5-4-8-21-33(19,29)24-34(30,31)32/h9-11H,2-8,16H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,17,18,20)(H,30,31,32)(H4,19,21,24,29)/t9-,10-,11-,33?/m0/s1",3,"[31, 32, 33, 34, 35, 36, 37]","[12.05, 9.42, 7.61, 4.43, 3.74, 3.09]",C[C@H](NC(=O)[C@@H]([NH3+])CCCNP(=O)(N)NS(=O)(=O)[O-])C(=O)N[C@@H](CCCCNC(=[NH2+])N)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C08441,KEGG,"{u'e-': 222, u'H': 30, u'C': 22, u'O': 4, u'N': 4}","InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1",0,"[30, 31, 32, 33, 34]","[6.68, 5.33, 3.97, 2.59]",CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O,"[0, 1, 2, 3, 4]"
C08442,KEGG,"{u'e-': 358, u'C': 28, u'H': 43, u'O': 12, u'N': 5, u'S': 1}","InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13?,15-,20-,21-,22+,23+,28+,46+/m0/s1",3,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[9.5, 8.85, 7.95, 3.97, 3.41, 2.83, 2.22, 1.02]",CC[C@@]1(C)Oc2c(O)cc(c(c2)[C@@H](O)[C@H]([NH2+]C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-])[S@](=O)CC(O)C[C@H]([NH3+])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C08443,KEGG,"{u'e-': 428, u'C': 31, u'Cl': 3, u'H': 45, u'O': 13, u'N': 6}","InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23?/m0/s1",2,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[11.98, 9.9, 6.91, 4.14, 3.59, 3.09, 2.54, 1.45]",CC(C)C1OC2CC(=O)C(=O)C2C[C@H](NC(=O)C(=CCl)NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O)[C@H](O)CCC[NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C08445,KEGG,"{u'e-': 130, u'H': 20, u'C': 17, u'O': 1}","InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10-",0,[20],[],C=CCCCCC/C=C\CC#CC#CC(=O)C=C,[0]
C08446,KEGG,"{u'e-': 90, u'H': 8, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+",0,[8],[],COC(=O)C=CC#CC#CC#CC,[0]
C08447,KEGG,"{u'e-': 104, u'H': 10, u'C': 13, u'O': 2}","InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1",1,"[9, 10]",[12.62],C/C=C/C#CC#CC#CC#C[C@@H](O)CO,"[-1, 0]"
C08448,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3",0,"[9, 10]",[6.79],CC(=C)C#Cc1c([O-])ccc(C=O)c1,"[-1, 0]"
C08449,KEGG,"{u'e-': 142, u'H': 24, u'C': 17, u'O': 2}","InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1",2,"[22, 23, 24]","[13.77, 13.03]",CCCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)C=C,"[-2, -1, 0]"
C08450,KEGG,"{u'e-': 134, u'H': 24, u'C': 17, u'O': 1}","InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1",1,"[23, 24]",[13.29],CCCCCCC/C=C\CC#CC#C[C@H](O)C=C,"[-1, 0]"
C08451,KEGG,"{u'e-': 132, u'H': 22, u'C': 17, u'O': 1}","InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-",0,[22],[],CCCCCCC/C=C\CC#CC#CC(=O)C=C,[0]
C08452,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1",0,[14],[],CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O,[0]
C08453,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+",0,[12],[],CCCC#CC#CC=CC(=O)OC,[0]
C08454,KEGG,"{u'e-': 166, u'H': 31, u'C': 20, u'O': 1, u'N': 1}","InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+",1,"[30, 31, 32]","[7.4, 5.47]",CCCCCC#C/C=C/C=C/CCC=CC(=O)NCC(C)C,"[-1, 0, 1]"
C08455,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+",1,"[9, 10]",[12.68],CC#CC#C/C=C\1/OC2(OC=CC2O)C=C1,"[-1, 0]"
C08456,KEGG,"{u'e-': 86, u'H': 8, u'C': 13}","InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3",0,[8],[],CC#CC#CC#Cc1ccccc1,[0]
C08457,KEGG,"{u'e-': 88, u'H': 10, u'C': 13}","InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+",0,[10],[],C/C=C/C#CC#Cc1ccccc1,[0]
C08458,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1",1,"[11, 12]",[13.96],C/C=C/C#CC#CC#C/C=C/[C@@H](O)CO,"[-1, 0]"
C08459,KEGG,"{u'e-': 156, u'H': 31, u'C': 18, u'O': 2}","InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)",0,"[31, 32]",[4.76],CCCCCCCCC#CCCCCCCCC(=O)[O-],"[-1, 0]"
C08460,KEGG,"{u'e-': 128, u'H': 8, u'C': 12, u'S': 3}",InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H,0,[8],[],s1cccc1c1ccc(s1)c1cccs1,[0]
C08461,KEGG,"{u'e-': 118, u'H': 8, u'C': 13, u'S': 2}","InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3",0,[8],[],CC#CC1=CC=C(SS1)C#CC#CC=C,[0]
C08462,KEGG,"{u'e-': 118, u'H': 8, u'C': 13, u'S': 2}","InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3",0,[8],[],CC#CC#CC1=CC=C(SS1)C#CC=C,[0]
C08463,KEGG,"{u'e-': 38, u'H': 2, u'C': 6}",InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H,0,[2],[],C#CC#CC#C,[0]
C08464,KEGG,"{u'e-': 84, u'H': 6, u'C': 13}","InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3",0,[6],[],CC#CC#CC#CC#CC#CC=C,[0]
C08465,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+",0,[14],[],CCC=CC#CC(=O)c1ccc(o1)C=CC(=O)OC,[0]
C08466,KEGG,"{u'e-': 128, u'H': 11, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+",0,"[11, 12]",[2.7],CCC=CC#CC(=O)c1ccc(o1)C=CC(=O)[O-],"[-1, 0]"
C08467,KEGG,"{u'e-': 344, u'H': 66, u'C': 37, u'O': 7}","InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1",1,"[65, 66]",[13.85],CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O,"[-1, 0]"
C08468,KEGG,"{u'e-': 172, u'H': 21, u'C': 16, u'O': 6, u'N': 1}","InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1",2,"[19, 20, 21]","[13.74, 12.75]",C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12,"[-2, -1, 0]"
C08469,KEGG,"{u'e-': 176, u'H': 10, u'C': 17, u'O': 7, u'N': 1}","InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)",0,"[10, 11]",[3.32],COc1c2cc(c3c(cc4OCOc4c3c2ccc1)C(=O)[O-])N(=O)=O,"[-1, 0]"
C08470,KEGG,"{u'e-': 344, u'H': 66, u'C': 37, u'O': 7}","InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1",1,"[65, 66]",[13.9],CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H]1C[C@@H](CC(=O)C)C(=O)O1,"[-1, 0]"
C08471,KEGG,"{u'e-': 86, u'H': 16, u'C': 9, u'O': 2}","InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1",0,[16],[],CC[C@H]1CC[C@@]2(CCCO2)O1,[0]
C08472,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+",2,"[10, 11, 12, 13]","[10.27, 9.4, 3.83]",Oc1ccc(C=CC(=O)Nc2c(cc(O)cc2)C(=O)[O-])cc1,"[-3, -2, -1, 0]"
C08473,KEGG,"{u'e-': 200, u'H': 16, u'C': 12, u'O': 12, u'N': 2}","InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1",2,"[14, 15, 16, 17, 18]","[13.21, 12.2, 5.85, 5.25]",O[C@H]1[C@H](O)[C@@H](COC(=O)C[CH-]N(=O)=O)O[C@@H](OC(=O)C[CH-]N(=O)=O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08474,KEGG,"{u'e-': 200, u'H': 16, u'C': 12, u'O': 12, u'N': 2}","InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1",2,"[14, 15, 16, 17, 18]","[12.78, 11.3, 5.89, 5.29]",O[C@H]1O[C@H](COC(=O)C[CH-]N(=O)=O)[C@@H](O)[C@H](O)[C@H]1OC(=O)C[CH-]N(=O)=O,"[-4, -3, -2, -1, 0]"
C08475,KEGG,"{u'e-': 148, u'H': 11, u'C': 11, u'O': 6, u'N': 3}","InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1",2,"[9, 10, 11, 12, 13, 14, 15]","[12.2, 7.01, 5.53, 3.62, 2.65, 1.96]",[O-]C(=O)CC[C@@]1([NH2+][C@@H](Cc2c1nc[nH]2)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C08476,KEGG,"{u'e-': 94, u'H': 2, u'C': 7, u'O': 6}","InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",0,"[2, 3, 4]","[2.8, 1.85]",[O-]C(=O)c1cc(=O)cc(o1)C(=O)[O-],"[-2, -1, 0]"
C08477,KEGG,"{u'e-': 124, u'H': 8, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H",0,"[8, 9]",[6.78],[O-]c1cc2c(cc1)c(=O)oc(n2)c1ccccc1,"[-1, 0]"
C08478,KEGG,"{u'e-': 150, u'H': 9, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)",2,"[7, 8, 9, 10, 11]","[10.14, 9.54, 4.4, 3.79]",Oc1cc(Nc2c(ccc(O)c2)C(=O)[O-])c(cc1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C08480,KEGG,"{u'e-': 106, u'H': 6, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)",2,"[4, 5, 6, 7]","[10.7, 9.26, 2.85]",Oc1ccc2nc(cc(O)c2c1)C(=O)[O-],"[-3, -2, -1, 0]"
C08481,KEGG,"{u'e-': 156, u'H': 17, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1",2,"[15, 16, 17]","[13.19, 12.2]",OC[C@H]1OC(Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C08482,KEGG,"{u'e-': 116, u'H': 19, u'C': 12, u'O': 3}","InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1",0,"[19, 20]",[4.85],CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)[O-],"[-1, 0]"
C08483,KEGG,"{u'e-': 164, u'H': 20, u'C': 16, u'O': 6}","InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1",1,"[19, 20]",[13.05],CCC[C@H]1[C@H](O)C(=O)C[C@H](O)/C(=C\C)/CC2=C1C(=O)OC2=O,"[-1, 0]"
C08484,KEGG,"{u'e-': 296, u'H': 62, u'C': 35, u'O': 3}","InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-",0,[62],[],CCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O,[0]
C08485,KEGG,"{u'e-': 148, u'H': 16, u'C': 18, u'O': 3}","InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3",0,[16],[],COc1ccc(CCc2cc(=O)c3ccccc3o2)cc1,[0]
C08486,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+",0,[20],[],CCCCC/C=C\C=CC(=O)OCC,[0]
C08487,KEGG,"{u'e-': 70, u'H': 12, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+",0,[12],[],CCOC(=O)/C(=C/C)/C,[0]
C08488,KEGG,"{u'e-': 322, u'H': 64, u'C': 35, u'O': 6}","InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+/m0/s1",1,"[63, 64]",[13.86],CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC/C=C\CC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O,"[-1, 0]"
C08489,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-",0,[16],[],CCCC(=O)OCC/C=C\C=C,[0]
C08490,KEGG,"{u'e-': 90, u'H': 16, u'C': 11, u'O': 1}","InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-",0,[16],[],CC/C=C\CC1=C(C)CCC1=O,[0]
C08491,KEGG,"{u'e-': 114, u'H': 17, u'C': 12, u'O': 3}","InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",0,"[17, 18]",[4.71],CC/C=C\C[C@@H]1[C@@H](CC(=O)[O-])CCC1=O,"[-1, 0]"
C08492,KEGG,"{u'e-': 56, u'H': 12, u'C': 6, u'O': 1}","InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",0,[12],[],CC/C=C\CCO,[0]
C08493,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",1,"[6, 7]",[13.54],O=Cc1c[nH]c2ccccc12,"[-1, 0]"
C08494,KEGG,"{u'e-': 162, u'H': 15, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H15NO7/c16-6-14(20)11(18)9(17)10(22-14)13(19)21-12-8-4-2-1-3-7(8)5-15-12/h1-4,9-11,16-18,20H,5-6H2/t9-,10?,11+,14-/m1/s1",3,"[12, 13, 14, 15, 16]","[13.56, 12.6, 10.27, 2.19]",OC[C@@]1(O)OC([C@@H](O)[C@@H]1O)C(=O)OC1=NCc2ccccc12,"[-3, -2, -1, 0, 1]"
C08495,KEGG,"{u'e-': 252, u'H': 18, u'C': 15, u'O': 15, u'N': 3}","InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1",1,"[17, 18, 19, 20, 21]","[12.7, 6.04, 5.56, 5.08]",O[C@H]1[C@H](O)[C@@H](OC(=O)C[CH-]N(=O)=O)[C@H](OC(=O)C[CH-]N(=O)=O)O[C@@H]1COC(=O)C[CH-]N(=O)=O,"[-4, -3, -2, -1, 0]"
C08496,KEGG,"{u'e-': 146, u'H': 13, u'C': 9, u'O': 7, u'N': 3}","InChI=1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5?/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[12.55, 9.36, 4.7, 3.2, 1.57, 0.73]",NC(=O)CNC(C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C08497,KEGG,"{u'e-': 54, u'H': 10, u'C': 6, u'O': 1}","InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",0,[10],[],CCC/C=C/C=O,[0]
C08498,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1",0,[16],[],C[C@@H](C=O)[C@@H]1CC[C@](C)(O1)C=C,[0]
C08499,KEGG,"{u'e-': 76, u'H': 14, u'C': 9, u'O': 1}","InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+",0,[14],[],CC/C=C\CC/C=C/C=O,[0]
C08501,KEGG,"{u'e-': 86, u'H': 16, u'C': 9, u'O': 2}","InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1",0,[16],[],CCCCC[C@H]1CCC(=O)O1,[0]
C08502,KEGG,"{u'e-': 60, u'H': 8, u'C': 6, u'O': 2}","InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1",0,[8],[],C[C@H]1CC=CC(=O)O1,[0]
C08503,KEGG,"{u'e-': 182, u'H': 26, u'C': 18, u'O': 6}","InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+",1,"[25, 26]",[13.05],CCCC1OC(=O)C(CC/C=C/C(O)C1O)OC(=O)C=C/C=C/C,"[-1, 0]"
C08504,KEGG,"{u'e-': 204, u'H': 24, u'C': 13, u'O': 11, u'N': 2}","InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1",4,"[20, 21, 22, 23, 24, 25]","[13.59, 13.07, 12.46, 11.93, 4.16]",CN(=O)=NCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C08505,KEGG,"{u'e-': 352, u'H': 66, u'C': 37, u'O': 8}","InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3",1,"[65, 66]",[13.69],CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1,"[-1, 0]"
C08506,KEGG,"{u'e-': 140, u'C': 12, u'H': 14, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)",0,"[14, 15, 16]","[6.49, 3.94]",COn1cc(CNC(=S)SC)c2ccccc12,"[0, 1, 2]"
C08507,KEGG,"{u'e-': 142, u'H': 17, u'C': 9, u'O': 8, u'N': 1}","InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1",3,"[14, 15, 16, 17]","[13.2, 12.21, 7.56]",OC[C@H]1O[C@@H](OCCCN(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08509,KEGG,"{u'e-': 116, u'H': 20, u'C': 12, u'O': 3}","InChI=1S/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11?/m1/s1",0,[20],[],CCCC1C/C=C/[C@@H](O)CCCC(=O)O1,[0]
C08510,KEGG,"{u'e-': 166, u'H': 28, u'C': 16, u'O': 2, u'N': 4}","InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)",2,"[26, 27, 28]","[12.19, 11.53]",COc1c(OC)cc(CCC(CCCNC=[NH2+])NC=[NH2+])cc1,"[0, 1, 2]"
C08511,KEGG,"{u'e-': 106, u'H': 14, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7?,8-/m0/s1",1,"[13, 14, 15, 16]","[9.62, 3.74, 1.61]",CC[C@H](C)[C@@H]1NC(=O)[C-](C(=O)C)C1=O,"[-2, -1, 0, 1]"
C08512,KEGG,"{u'e-': 146, u'H': 15, u'C': 11, u'O': 8}","InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1",2,"[13, 14, 15, 16]","[13.2, 12.21, 5.68]",OC[C@H]1O[C@@H](OC[C-]2OC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08513,KEGG,"{u'e-': 166, u'H': 20, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1",1,"[19, 20]",[8.42],CC(=O)O[C@@H]1CC=C2CC[NH+]3Cc4cc5c(OCO5)cc4[C@H]1[C@@H]23,"[0, 1]"
C08514,KEGG,"{u'e-': 192, u'H': 24, u'C': 19, u'O': 6, u'N': 1}","InChI=1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/t11-,15-,16-,19+/m1/s1",1,"[23, 24]",[8.29],COc1c2C[NH+]3CC[C@@]4([C@H]3C[C@H](C[C@H]4O)OC(=O)C)c2cc2c1OCO2,"[0, 1]"
C08515,KEGG,"{u'e-': 184, u'H': 24, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/t12-,14-,16-/m1/s1",1,"[23, 24]",[7.77],COc1c(OC)c(OC)c2C(=O)O[C@@H]3CC=C4CC[NH+](C)[C@H]4[C@@H]3c2c1,"[0, 1]"
C08516,KEGG,"{u'e-': 170, u'H': 24, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15+,18+/m0/s1",2,"[22, 23, 24]","[9.88, 8.63]",CO[C@@H]1C[C@H]2[NH+]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3,"[-1, 0, 1]"
C08517,KEGG,"{u'e-': 176, u'H': 22, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14?,15+,18+/m0/s1",1,"[21, 22]",[8.12],CO[C@@H]1CC2[NH+]3C[C@@H](O)[C@]2(C=C1)c1cc2c(OCO2)c(OC)c1C3,"[0, 1]"
C08518,KEGG,"{u'e-': 170, u'H': 26, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3",1,"[25, 26]",[9.13],COc1ccc(CC[NH+](C)Cc2cc(OC)c(OC)cc2)cc1,"[0, 1]"
C08519,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14+/m0/s1",2,"[16, 17, 18]","[13.63, 7.86]",O[C@@H]1C[C@@H]2[NH+]3C[C@H](C2=C[C@@H]1O)c1cc2c(OCO2)cc1C3,"[-1, 0, 1]"
C08520,KEGG,"{u'e-': 182, u'H': 20, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-12(14(8)19)9-6-11-16(24-7-23-11)17(22-2)13(9)18(21)25-15/h5-6,10,12,14-15,20H,3-4,7H2,1-2H3/t10-,12-,14+,15+/m0/s1",2,"[18, 19, 20]","[13.76, 7.39]",COc1c2C(=O)O[C@@H]3[C@@H](O)C=C4CC[NH+](C)[C@H]4[C@@H]3c2cc2c1OCO2,"[-1, 0, 1]"
C08521,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1",1,"[17, 18]",[8.32],O[C@@H]1CC=C2CC[NH+]3Cc4cc5c(OCO5)cc4[C@H]1[C@@H]23,"[0, 1]"
C08522,KEGG,"{u'e-': 174, u'H': 23, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1",1,"[22, 23, 24]","[10.17, 6.68]",OC1CN2Cc3cc4c(OCO4)cc3[C@H]3[C@H]2C1=C[C@@H]1CCC[NH2+][C@H]31,"[0, 1, 2]"
C08523,KEGG,"{u'e-': 162, u'H': 22, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1",2,"[20, 21, 22]","[9.9, 8.23]",COc1c(O)cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](CO)[C@H]3O)Cc2c1,"[-1, 0, 1]"
C08524,KEGG,"{u'e-': 184, u'H': 22, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12?,13-,16+,17?,18+/m1/s1",1,"[21, 22]",[8.15],CO[C@@H]1CC2[NH+]3C[C@@H](O)[C@]2(C2O[C@@H]12)c1cc2c(OCO2)c(OC)c1C3,"[0, 1]"
C08525,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15?,16-,17-/m0/s1",1,"[19, 20]",[8.56],CO[C@@H]1CC2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2c(OCO2)cc1C3,"[0, 1]"
C08526,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1",1,"[21, 22]",[8.91],COc1c2O[C@H]3C[C@@H](O)C=C[C@@]43CC[NH+](C)Cc(cc1)c24,"[0, 1]"
C08527,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15?,16+,17+/m1/s1",1,"[19, 20]",[8.56],CO[C@H]1CC2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2c(OCO2)cc1C3,"[0, 1]"
C08528,KEGG,"{u'e-': 166, u'H': 18, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1",2,"[16, 17, 18]","[13.76, 7.62]",C[NH+]1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(OCO5)cc4[C@H]3[C@H]12,"[-1, 0, 1]"
C08529,KEGG,"{u'e-': 246, u'H': 23, u'C': 20, u'O': 12, u'N': 1}","InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7?,9-,11-,12-,13-,15+,16+,17-,20?/m1/s1",4,"[19, 20, 21, 22, 23, 24, 25]","[13.37, 12.83, 12.14, 9.79, 6.84, 1.38]",OC[C@H]1OC(OC2C=C3[C@@H](NC(=O)c4c(O)c5c(OCO5)cc34)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08530,KEGG,"{u'e-': 170, u'H': 24, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1",2,"[22, 23, 24]","[11.59, 8.26]",COc1c(OC)cc2[C@H]3[C@@H]4[NH+](C)CCC4=CC[C@H]3O[C@H](O)c2c1,"[-1, 0, 1]"
C08531,KEGG,"{u'e-': 152, u'H': 13, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1",2,"[11, 12, 13, 14]","[12.89, 7.5, 1.84]",O[C@H]1C=C2[C@@H](NC(=O)c3cc4c(OCO4)cc23)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C08532,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1",2,"[16, 17, 18]","[13.46, 7.91]",O[C@H]1C=C2CC[NH+]3Cc4cc5c(OCO5)cc4[C@@H]([C@@H]23)[C@@H]1O,"[-1, 0, 1]"
C08533,KEGG,"{u'e-': 160, u'H': 13, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1",2,"[11, 12, 13, 14, 15]","[12.89, 9.8, 6.87, 1.29]",O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4c(OCO4)cc23)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C08534,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1",1,"[19, 20]",[7.99],COc1c2O[C@H]3CC(=O)C=C[C@@]43CC[NH+](C)Cc(cc1)c24,"[0, 1]"
C08535,KEGG,"{u'e-': 170, u'H': 15, u'C': 14, u'O': 8, u'N': 1}","InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1",3,"[12, 13, 14, 15, 16, 17]","[13.62, 12.71, 9.86, 6.98, 1.98]",O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4c(OCO4)cc23)[C@@H]1O,"[-3, -2, -1, 0, 1, 2]"
C08536,KEGG,"{u'e-': 176, u'H': 22, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1",2,"[20, 21, 22]","[11.54, 7.71]",CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3O[C@@H](O)c4cc5c(OCO5)cc4[C@@]23C=C1,"[-1, 0, 1]"
C08537,KEGG,"{u'e-': 380, u'H': 32, u'C': 30, u'O': 19, u'N': 2}","InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24?,29?,30+/m0/s1",2,"[30, 31, 32, 33, 34, 35, 36]","[12.38, 8.45, 3.85, 3.28, 2.72, 1.44]",OC[C@H]1O[C@@H](Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08538,KEGG,"{u'e-': 110, u'H': 8, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1",0,"[8, 9, 10]","[4.16, 3.43]",[O-]C(=O)[C@@H]1CC(=CC=O)C=C([NH2+]1)C(=O)[O-],"[-1, 0, 1]"
C08539,KEGG,"{u'e-': 202, u'H': 15, u'C': 18, u'O': 8, u'N': 2}","InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/t11-,13-/m0/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[11.42, 8.06, 3.82, 3.14, 1.55, 0.06]",Oc1c(O)cc2c(C[C@@H](C(=O)[O-])[N+]2=CC=C2C[C@H]([NH2+]C(=C2)C(=O)[O-])C(=O)[O-])c1,"[-3, -2, -1, 0, 1, 2, 3]"
C08540,KEGG,"{u'e-': 288, u'H': 25, u'C': 24, u'O': 13, u'N': 2}","InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[13.21, 12.2, 8.45, 3.8, 3.13, 1.46]",OC[C@H]1O[C@@H](Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08541,KEGG,"{u'e-': 374, u'H': 35, u'C': 30, u'O': 18, u'N': 2}","InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25?,29?,30+/m0/s1",4,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.95, 13.0, 12.2, 8.45, 3.79, 3.13, 1.46]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C08542,KEGG,"{u'e-': 472, u'H': 40, u'C': 40, u'O': 22, u'N': 2}","InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34?,39+,40?/m0/s1",2,"[38, 39, 40, 41, 42, 43, 44]","[9.88, 8.44, 3.85, 3.29, 2.75, 1.44]",COc1c(O)ccc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)C(=O)[O-])c1,"[-4, -3, -2, -1, 0, 1, 2]"
C08543,KEGG,"{u'e-': 204, u'H': 17, u'C': 18, u'O': 8, u'N': 2}","InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1",3,"[14, 15, 16, 17, 18, 19, 20]","[12.74, 9.33, 8.22, 4.13, 3.45, 1.49]",Oc1c(O)cc(C[C@H]([NH+]=CC=C2C[C@H]([NH2+]C(=C2)C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1,"[-4, -3, -2, -1, 0, 1, 2]"
C08544,KEGG,"{u'e-': 288, u'H': 25, u'C': 24, u'O': 13, u'N': 2}","InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[13.21, 12.2, 8.67, 3.8, 3.13, 1.46]",OC[C@H]1O[C@@H](Oc2c(O)cc3C[C@@H](C(=O)[O-])[N+](=CC=C4C[C@H]([NH2+]C(=C4)C(=O)[O-])C(=O)[O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08545,KEGG,"{u'e-': 344, u'H': 66, u'C': 37, u'O': 7}","InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1",1,"[65, 66]",[13.87],CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O,"[-1, 0]"
C08546,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+",0,[16],[],C/C=C(\C)/COC(=O)/C(=C/C)/C,[0]
C08547,KEGG,"{u'e-': 380, u'H': 33, u'C': 34, u'O': 16, u'N': 2}","InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1",4,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.9, 12.27, 9.89, 8.65, 3.8, 3.13, 1.46]",COc1c(O)ccc(C=CC(=O)OC[C@H]2O[C@@H](Oc3c(O)cc4C[C@@H](C(=O)[O-])[N+](=CC=C5C[C@H]([NH2+]C(=C5)C(=O)[O-])C(=O)[O-])c4c3)[C@H](O)[C@@H](O)[C@@H]2O)c1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C08548,KEGG,"{u'e-': 172, u'H': 17, u'C': 14, u'O': 7, u'N': 2}","InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1",1,"[16, 17, 18, 19, 20]","[8.67, 4.09, 3.41, 1.69]",OCCC[C@H]([NH+]=CC=C1C[C@@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08549,KEGG,"{u'e-': 162, u'H': 15, u'C': 14, u'O': 6, u'N': 2}","InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1",0,"[15, 16, 17, 18, 19]","[4.38, 3.7, 2.12, 0.08]",[O-]C(=O)[C@@H]1CCC[NH+]1C=CC1=CC(=[NH+][C@@H](C1)C(=O)[O-])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C08550,KEGG,"{u'e-': 456, u'H': 39, u'C': 36, u'O': 23, u'N': 2}","InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29?,34?,35+,36+/m0/s1",1,"[38, 39, 40, 41, 42, 43, 44]","[8.45, 4.1, 3.62, 3.19, 2.68, 1.44]",C[C@@](O)(CC(=O)[O-])CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08551,KEGG,"{u'e-': 288, u'H': 25, u'C': 24, u'O': 13, u'N': 2}","InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1",3,"[22, 23, 24, 25, 26, 27, 28]","[13.21, 12.2, 8.45, 3.8, 3.13, 1.46]",OC[C@H]1O[C@@H](Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C08552,KEGG,"{u'e-': 380, u'H': 33, u'C': 34, u'O': 16, u'N': 2}","InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1",4,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.9, 12.27, 9.88, 8.44, 3.8, 3.13, 1.46]",COc1c(O)ccc(C=CC(=O)OC[C@H]2O[C@@H](Oc3c(O)cc4c(C[C@@H](C(=O)[O-])[N+]4=CC=C4C[C@H]([NH2+]C(=C4)C(=O)[O-])C(=O)[O-])c3)[C@H](O)[C@@H](O)[C@@H]2O)c1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C08553,KEGG,"{u'e-': 322, u'H': 60, u'C': 33, u'O': 8}","InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1",0,[60],[],CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)C,[0]
C08554,KEGG,"{u'e-': 188, u'C': 14, u'H': 17, u'O': 7, u'N': 2, u'S': 1}","InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-",1,"[16, 17, 18, 19, 20]","[8.42, 4.09, 3.41, 1.49]",CS(=O)CCC([NH+]=CC=C1CC([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08555,KEGG,"{u'e-': 170, u'H': 12, u'C': 13, u'O': 8, u'N': 2}","InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2-",1,"[11, 12, 13, 14, 15, 16]","[8.53, 5.1, 4.09, 3.43, 1.46]",[O-]C(=O)CC([NH+]=CC=C1CC([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08556,KEGG,"{u'e-': 174, u'H': 17, u'C': 17, u'O': 5, u'N': 2}","InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-",2,"[15, 16, 17, 18, 19]","[11.99, 9.93, 4.3, 3.6]",Oc1ccc(CC[NH+]=CC=C2CC(NC(=C2)C(=O)[O-])C(=O)[O-])cc1,"[-3, -2, -1, 0, 1]"
C08557,KEGG,"{u'e-': 182, u'H': 17, u'C': 17, u'O': 6, u'N': 2}","InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6-",3,"[14, 15, 16, 17, 18, 19]","[12.95, 11.71, 9.2, 4.29, 3.59]",Oc1c(O)cc(CC[NH+]=CC=C2CC(NC(=C2)C(=O)[O-])C(=O)[O-])cc1,"[-4, -3, -2, -1, 0, 1]"
C08558,KEGG,"{u'e-': 208, u'H': 27, u'C': 18, u'O': 9}","InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1",2,"[25, 26, 27, 28]","[13.2, 12.21, 4.46]",OC[C@H]1O[C@@H](OCC/C=C\C[C@@H]2[C@@H](CC(=O)[O-])CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C08559,KEGG,"{u'e-': 182, u'H': 11, u'C': 14, u'O': 8, u'N': 3}","InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b6-1-,15-2-/t8-,11-/m0/s1",0,"[11, 12, 13, 14, 15, 16]","[7.0, 5.51, 3.95, 3.1, 1.47]",[O-]C(=O)[C@@H]([NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])c1cc(=O)[n-]o1,"[-2, -1, 0, 1, 2, 3]"
C08560,KEGG,"{u'e-': 218, u'H': 14, u'C': 18, u'O': 10, u'N': 2}","InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b8-1-,19-2-/t10-,12-/m0/s1",1,"[13, 14, 15, 16, 17, 18]","[8.29, 4.19, 3.62, 3.06, 1.47]",[O-]C(=O)[C@H](Cc1cc(=O)oc(c1)C(=O)[O-])[NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08561,KEGG,"{u'e-': 148, u'H': 18, u'C': 11, u'O': 8}","InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1",2,"[16, 17, 18]","[13.19, 12.2]",OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C08562,KEGG,"{u'e-': 182, u'H': 15, u'C': 15, u'O': 6, u'N': 4}","InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/t10-,12-/m0/s1",2,"[13, 14, 15, 16, 17, 18]","[10.84, 9.29, 3.5, 2.83, 1.46]",[NH3+][C@@H](Cc1c[n+](C=CC2=CC(=N[C@@H](C2)C(=O)[O-])C(=O)[O-])c[nH]1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08563,KEGG,"{u'e-': 216, u'H': 11, u'C': 18, u'O': 10, u'N': 2}","InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/t10-,11-/m0/s1",1,"[10, 11, 12, 13, 14, 15, 16]","[8.02, 4.13, 3.58, 3.06, 1.79, 0.07]",[O-]C(=O)[C@@H]1Cc2c(N1C=CC1=CC(=[NH+][C@@H](C1)C(=O)[O-])C(=O)[O-])c(=O)oc(c2)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C08564,KEGG,"{u'e-': 170, u'H': 15, u'C': 14, u'O': 7, u'N': 2}","InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/t8-,10+,11+/m1/s1",1,"[14, 15, 16, 17, 18, 19]","[13.79, 4.24, 3.56, 2.03, 0.08]",O[C@@H]1C[C@H]([NH+](C1)C=CC1=CC(=[NH+][C@@H](C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C08565,KEGG,"{u'e-': 196, u'H': 17, u'C': 18, u'O': 7, u'N': 2}","InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6-/t13-,15-/m0/s1",2,"[15, 16, 17, 18, 19, 20]","[9.54, 8.39, 4.14, 3.45, 1.63]",Oc1ccc(C[C@H]([NH+]=CC=C2C[C@H]([NH2+]C(=C2)C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1,"[-3, -2, -1, 0, 1, 2]"
C08566,KEGG,"{u'e-': 140, u'H': 11, u'C': 11, u'O': 6, u'N': 2}","InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1",1,"[10, 11, 12, 13, 14]","[9.04, 4.1, 3.4, 1.56]",[O-]C(=O)C[NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C08567,KEGG,"{u'e-': 328, u'C': 24, u'H': 24, u'O': 16, u'N': 2, u'S': 1}","InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1",3,"[21, 22, 23, 24, 25, 26, 27]","[13.9, 12.27, 8.45, 3.8, 3.13, 1.46]",O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](Oc2c(O)cc3c(C[C@@H](C(=O)[O-])[N+]3=CC=C3C[C@@H]([NH2+]C(=C3)C(=O)[O-])C(=O)[O-])c2)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08568,KEGG,"{u'e-': 178, u'H': 16, u'C': 14, u'O': 7, u'N': 3}","InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1",2,"[14, 15, 16, 17, 18, 19]","[12.87, 8.79, 4.09, 3.41, 1.62]",NC(=O)CC[C@H]([NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08569,KEGG,"{u'e-': 178, u'H': 14, u'C': 14, u'O': 8, u'N': 2}","InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,15-4-/t8-,10-/m0/s1",1,"[13, 14, 15, 16, 17, 18]","[8.58, 4.42, 3.89, 3.34, 1.54]",[O-]C(=O)CC[C@H]([NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C08570,KEGG,"{u'e-': 156, u'H': 18, u'C': 11, u'O': 9}","InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1",3,"[15, 16, 17, 18]","[13.64, 13.05, 12.18]",OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08571,KEGG,"{u'e-': 102, u'H': 20, u'C': 11, u'O': 2}","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1",0,[20],[],CCCCCCC[C@H]1CCC(=O)O1,[0]
C08572,KEGG,"{u'e-': 358, u'H': 68, u'C': 39, u'O': 7}","InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1",0,[68],[],CCCCCCCCCC[C@H](OC(=O)C)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O,[0]
C08573,KEGG,"{u'e-': 210, u'H': 28, u'C': 25, u'O': 4}","InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+",3,"[25, 26, 27, 28]","[9.0, 8.4, 7.1]",CC(=CCc1cc(C=CC(=O)c2c(O)cc(O)cc2)cc(CC=C(C)C)c1O)C,"[-3, -2, -1, 0]"
C08574,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1",2,"[8, 9, 10, 11]","[8.63, 7.73, 6.59]",Oc1ccc(cc1)c1ccc2c([O-])cc(O)cc2[o+]1,"[-2, -1, 0, 1]"
C08575,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1",3,"[6, 7, 8, 9, 10, 11]","[10.84, 9.29, 8.59, 6.7, 5.55]",Oc1ccc(cc1)c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-],"[-4, -3, -2, -1, 0, 1]"
C08576,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-",4,"[6, 7, 8, 9, 10]","[12.37, 9.37, 8.71, 7.67]",Oc1cc(O)c2C(=O)C(=Cc3cc(O)c(O)cc3)Oc2c1,"[-4, -3, -2, -1, 0]"
C08577,KEGG,"{u'e-': 156, u'H': 10, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-",4,"[6, 7, 8, 9, 10]","[11.36, 9.28, 8.4, 7.62]",Oc1cc(O)c2C(=O)C(=Cc3cc(O)c(O)c(O)c3)Oc2c1,"[-4, -3, -2, -1, 0]"
C08578,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+",4,"[8, 9, 10, 11, 12]","[12.46, 9.19, 8.56, 7.11]",Oc1cc(O)c(cc1)C(=O)C=Cc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C08579,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,[0]
C08580,KEGG,"{u'e-': 324, u'H': 52, u'C': 40, u'O': 4}","InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",2,"[50, 51, 52]","[13.67, 13.07]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C,"[-2, -1, 0]"
C08581,KEGG,"{u'e-': 232, u'H': 37, u'C': 27, u'O': 4}","InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1",1,"[36, 37, 38]","[12.93, 4.74]",C/C(=C\C=C\C=C(/C)\C=CC(=O)[O-])/C=C/C=C(\C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O,"[-2, -1, 0]"
C08582,KEGG,"{u'e-': 212, u'H': 29, u'C': 25, u'O': 4}","InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-",0,"[29, 30]",[5.01],COC(=O)C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC(=O)[O-])\C)/C,"[-1, 0]"
C08583,KEGG,"{u'e-': 308, u'H': 52, u'C': 40, u'O': 2}","InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+",0,[52],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)CCC1(C)C)/C=C/C=C(\C)/C=CC1=C(C)C(=O)CCC1(C)C,[0]
C08584,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)C=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C,[0]
C08585,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)C=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C,[0]
C08586,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CCCC1(C)C)C)/C)/C)/C)C,[0]
C08587,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(C)CCCC2(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C08588,KEGG,"{u'e-': 176, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",0,"[22, 23, 24]","[5.25, 4.65]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)[O-])/C=C/C=C(C)C(=O)[O-],"[-2, -1, 0]"
C08589,KEGG,"{u'e-': 520, u'H': 64, u'C': 44, u'O': 24}","InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1",6,"[58, 59, 60, 61, 62, 63, 64]","[13.75, 13.38, 12.79, 12.42, 12.09, 11.67]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08590,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@H]1C(=CCCC1(C)C)C,[0]
C08591,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C08592,KEGG,"{u'e-': 302, u'H': 54, u'C': 40, u'O': 1}","InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+",0,[54],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)CCC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C08593,KEGG,"{u'e-': 310, u'H': 54, u'C': 40, u'O': 2}","InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1",0,[54],[],C/C(=C\C=C\C(=C\C=C/1\C(=C[C@@H](O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=C[C@@H](O)CC1(C)C)C)/C)/C,[0]
C08594,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C,[0]
C08595,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1",1,"[14, 15, 16, 17]","[9.89, 5.76, 3.37]",COc1cc(cc(OC)c1O)c1[o+]c2cc([O-])cc(OC)c2cc1[O-],"[-2, -1, 0, 1]"
C08596,KEGG,"{u'e-': 358, u'H': 58, u'C': 42, u'O': 6}","InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1",0,[58],[],CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=CC=C(C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)/C)/C)[C@](C)(O)C1,[0]
C08597,KEGG,"{u'e-': 580, u'H': 116, u'C': 72, u'O': 4}","InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1",0,[116],[],CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C(C)(C)C1)C,[0]
C08598,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1",3,"[16, 17, 18, 19, 20]","[13.2, 12.2, 8.64, 4.86]",OC[C@H]1O[C@@H](OC2=C(C(=O)C=Cc3ccc(O)cc3)C(=O)C=C([O-])C2=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08599,KEGG,"{u'e-': 312, u'H': 56, u'C': 40, u'O': 2}","InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@H](O)CC1(C)C)C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C,[0]
C08600,KEGG,"{u'e-': 244, u'H': 22, u'C': 25, u'O': 9}","InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1",3,"[19, 20, 21, 22]","[10.05, 9.37, 7.86]",COc1c(O)ccc(c1)[C@H]1Oc2c(O[C@@H]1CO)cc(cc2)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-3, -2, -1, 0]"
C08601,KEGG,"{u'e-': 312, u'H': 56, u'C': 40, u'O': 2}","InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C,[0]
C08602,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(\C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C,[0]
C08603,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CO)/C)/C)/C)C,[0]
C08604,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",5,"[15, 16, 17, 18, 19, 20, 21]","[13.21, 12.29, 11.52, 8.14, 7.46, 6.39]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08605,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1OC2(C)CCCC(C)(C)C2=C1)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C08606,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,[0]
C08607,KEGG,"{u'e-': 272, u'H': 45, u'C': 35, u'O': 2}","InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+",0,"[45, 46]",[4.95],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C=C(C)C(=O)[O-],"[-1, 0]"
C08608,KEGG,"{u'e-': 204, u'H': 26, u'C': 24, u'O': 4}","InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+",0,"[26, 27, 28]","[5.31, 4.71]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC(=O)[O-])/C=C/C=C(\C)/C=CC(=O)[O-],"[-2, -1, 0]"
C08609,KEGG,"{u'e-': 580, u'H': 116, u'C': 72, u'O': 4}","InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1",0,[116],[],CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)/C)/C)C(C)(C)C1)C,[0]
C08610,KEGG,"{u'e-': 306, u'H': 50, u'C': 40, u'O': 2}","InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-",0,[50],[],C/C(=C\C=C\C(=C\C=C1C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C1C(=CC(=O)CC1(C)C)C)/C)/C,[0]
C08611,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)/C)/C)C,[0]
C08612,KEGG,"{u'e-': 390, u'H': 38, u'C': 32, u'O': 20}","InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29?,30-,31?,32-/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.97, 13.1, 12.54, 12.08, 11.46, 8.14, 7.46, 6.39]",OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3c3cc(O)c(O)cc3)C(OC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C08613,KEGG,"{u'e-': 294, u'H': 54, u'C': 40}","InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",0,[54],[],CC(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)/C)C,[0]
C08614,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,[0]
C08615,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",0,[50],[],C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C,[0]
C08616,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C08617,KEGG,"{u'e-': 268, u'H': 47, u'C': 30, u'O': 5}","InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1",1,"[46, 47, 48]","[13.55, 4.74]",C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)[O-],"[-2, -1, 0]"
C08618,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",0,[50],[],CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12,[0]
C08619,KEGG,"{u'e-': 252, u'H': 47, u'C': 30, u'O': 3}","InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1",0,"[47, 48]",[4.75],CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)[O-],"[-1, 0]"
C08620,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.63, 12.6, 12.09, 11.46, 8.14, 7.46, 6.39]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C08621,KEGG,"{u'e-': 248, u'H': 52, u'C': 30, u'O': 2}","InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1",0,[52],[],CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C)C,[0]
C08622,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1",0,[50],[],CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)C,[0]
C08623,KEGG,"{u'e-': 252, u'H': 47, u'C': 30, u'O': 3}","InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1",0,"[47, 48]",[4.85],CC(=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)[O-])C,"[-1, 0]"
C08624,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1",0,[50],[],C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C08625,KEGG,"{u'e-': 230, u'H': 50, u'C': 30}","InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1",0,[50],[],CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C,[0]
C08626,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1",0,[50],[],C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C,[0]
C08627,KEGG,"{u'e-': 262, u'H': 54, u'C': 32, u'O': 2}","InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21-,23-,24?,25+,26-,27-,29+,30+,31-,32-/m1/s1",0,[54],[],C[C@H](COC(=O)C)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,[0]
C08628,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1",0,[50],[],CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12,[0]
C08629,KEGG,"{u'e-': 406, u'H': 40, u'C': 33, u'O': 21}","InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1",6,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.91, 13.47, 12.7, 12.26, 11.79, 8.25, 6.66]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C08630,KEGG,"{u'e-': 260, u'H': 52, u'C': 32, u'O': 2}","InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1",0,[52],[],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(=C)C)C1(C)C,[0]
C08631,KEGG,"{u'e-': 246, u'H': 48, u'C': 29, u'O': 3}","InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1",0,[48],[],CC(=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12,[0]
C08632,KEGG,"{u'e-': 330, u'H': 55, u'C': 35, u'O': 8}","InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1",0,"[55, 56]",[4.29],CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)[O-])C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@@H](O1)C(C)(C)O,"[-1, 0]"
C08633,KEGG,"{u'e-': 252, u'H': 40, u'C': 30, u'O': 4}","InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1",1,"[39, 40]",[9.75],COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)C(=O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,"[-1, 0]"
C08634,KEGG,"{u'e-': 262, u'H': 50, u'C': 30, u'O': 4}","InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1",1,"[49, 50]",[13.86],CC(C)(O)[C@@H]1OC[C@@H](C[C@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,"[-1, 0]"
C08635,KEGG,"{u'e-': 374, u'H': 46, u'C': 36, u'O': 14}","InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1",2,"[44, 45, 46]","[13.16, 11.99]",C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]2[C@H](OC(=O)C)[C@H]3[C@@H]4[C@@H](O)C(=O)[C@H]5C[C@@H]6O[C@@H]6[C@H](OC(=O)C)[C@]5(C)[C@H]4[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)[C@@H]12,"[-2, -1, 0]"
C08636,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",0,[50],[],C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C,[0]
C08637,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1,[0]
C08638,KEGG,"{u'e-': 228, u'H': 36, u'C': 28, u'O': 3}","InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1",1,"[35, 36]",[9.75],C[C@@H]1C[C@@H]2[C@@](C)(CC[C@@]3(C)C4=CC=C5C(C)C(=O)C(=O)C=C5[C@]4(C)CC[C@]23C)CC1=O,"[-1, 0]"
C08639,KEGG,"{u'e-': 320, u'H': 30, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.93, 13.19, 12.53, 12.05, 11.45, 7.99, 6.65]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C08640,KEGG,"{u'e-': 414, u'H': 39, u'C': 33, u'O': 22}","InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.64, 12.74, 12.29, 11.82, 7.88, 7.3, 6.37]",OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08641,KEGG,"{u'e-': 582, u'H': 52, u'C': 51, u'O': 28}","InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[13.04, 12.57, 12.14, 11.53, 9.53, 8.98, 8.23, 6.66]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)c(O[C@@H]3O[C@H](COC(=O)C=Cc4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C08642,KEGG,"{u'e-': 924, u'H': 90, u'C': 79, u'O': 45}","InChI=1S/C79H90O45/c1-108-42-19-32(8-11-35(42)86)70-45(22-34-40(110-70)20-33(85)21-41(34)112-74-67(105)61(99)55(93)46(23-80)116-74)115-78-73(124-79-72(65(103)59(97)50(27-84)120-79)123-54(92)15-7-31-3-10-37(88)44(18-31)114-76-69(107)63(101)57(95)48(25-82)118-76)66(104)60(98)51(121-78)28-109-52(90)13-5-29-4-12-39(38(89)16-29)111-77-71(64(102)58(96)49(26-83)119-77)122-53(91)14-6-30-2-9-36(87)43(17-30)113-75-68(106)62(100)56(94)47(24-81)117-75/h2-22,46-51,55-69,71-84,93-107H,23-28H2,1H3,(H4-,85,86,87,88,89,91,92)/p+1/b13-5+/t46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-,69-,71-,72-,73?,74-,75-,76-,77-,78-,79?/m1/s1",7,"[83, 84, 85, 86, 87, 88, 89, 90, 91]","[12.84, 12.36, 11.89, 10.18, 9.71, 9.26, 8.34, 6.66]",COc1c(O)ccc(c1)c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](COC(=O)C=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C=Cc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3)cc2)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C08643,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1",2,"[13, 14, 15, 16]","[9.92, 7.43, 2.92]",COc1cc([O-])c2cc([O-])c([o+]c2c1)c1cc(OC)c(O)c(OC)c1,"[-3, -2, -1, 0]"
C08644,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-",2,"[8, 9, 10]","[8.85, 7.62]",Oc1ccc(C=C2Oc3c(ccc(O)c3)C2=O)cc1,"[-2, -1, 0]"
C08646,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1",4,"[5, 6, 7, 8, 9, 10, 11]","[11.83, 10.78, 9.21, 8.23, 6.66, 5.54]",Oc1c(O)cc(cc1)c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C08647,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1",5,"[15, 16, 17, 18, 19, 20, 21]","[13.21, 12.29, 11.52, 8.14, 7.46, 6.39]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08648,KEGG,"{u'e-': 172, u'H': 19, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+",2,"[17, 18, 19, 20]","[9.16, 8.44, 6.93]",CC(=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1[O-])C,"[-3, -2, -1, 0]"
C08649,KEGG,"{u'e-': 314, u'H': 32, u'C': 27, u'O': 15}","InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.49, 12.99, 12.43, 11.9, 9.35, 7.05]",OC[C@H]1O[C@@H](Oc2cc(O)c(cc2)C(=O)C=Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08650,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+",3,"[9, 10, 11, 12]","[9.22, 8.57, 7.11]",Oc1ccc(C=CC(=O)c2c(O)cc(O)cc2)cc1,"[-3, -2, -1, 0]"
C08651,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-",3,"[9, 10, 11, 12]","[12.37, 8.93, 8.13]",COc1c(O)ccc2c1OC(=Cc1cc(O)c(O)cc1)C2=O,"[-3, -2, -1, 0]"
C08652,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1",3,"[7, 8, 9, 10, 11]","[11.71, 8.3, 7.64, 6.58]",Oc1cc2[o+]c(ccc2c([O-])c1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0, 1]"
C08653,KEGG,"{u'e-': 448, u'H': 37, u'C': 39, u'O': 22}","InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1",6,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.3, 12.58, 12.04, 10.78, 9.39, 7.58, 6.61, 3.32]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C08654,KEGG,"{u'e-': 276, u'H': 44, u'C': 27, u'O': 8, u'N': 1}","InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18?,19-,20+,21-,22+,23+,24+,25-,26+,27?/m1/s1",3,"[41, 42, 43, 44]","[13.99, 12.23, 9.84]",CC[NH+]1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08655,KEGG,"{u'e-': 354, u'H': 48, u'C': 34, u'O': 12, u'N': 1}","InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20?,21?,22?,23-,24+,25-,26+,27-,28+,30+,31?,32+,33-,34+/m1/s1",4,"[44, 45, 46, 47, 48]","[13.87, 13.12, 12.46, 9.42]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@]3(C(C[C@H]2O)OC)[C@]1(O)CC2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]2OC,"[-3, -2, -1, 0, 1]"
C08656,KEGG,"{u'e-': 196, u'H': 34, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1",1,"[33, 34]",[7.44],C[C@@]12CCC[C@]34[C@@H](O[C@H](C[C@H]13)[C@@]13CC[C@@H](C[C@@H]41)C(=C)[C@H]3O)[NH+](CCO)C2,"[0, 1]"
C08657,KEGG,"{u'e-': 348, u'H': 44, u'C': 35, u'O': 10, u'N': 2}","InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23?,25+,26-,27+,28-,31-,32-,33+,34-,35?/m0/s1",2,"[42, 43, 44, 45]","[13.96, 11.98, 4.96]",CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)C1(O)[C@@H](OC)[C@H]2[C@@]43[C@@H]1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CCC4OC,"[-2, -1, 0, 1]"
C08658,KEGG,"{u'e-': 292, u'H': 44, u'C': 31, u'O': 7, u'N': 1}","InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/b15-8+,16-9+/t18-,19-,20?,21+,22?,23+,24?,25+,28-,29-,30-,31-/m0/s1",2,"[42, 43, 44]","[13.03, 9.72]",C/C=C(\C)/C(=O)OC1C2[C@@H]3[C@H]4[NH+](C)C[C@]5(C)C[C@H](O)C[C@@]64C([C@@H]1OC(=O)/C(=C/C)/C)[C@@]3(CC2=C)C[C@H](O)[C@]56O,"[-1, 0, 1]"
C08659,KEGG,"{u'e-': 316, u'H': 47, u'C': 32, u'O': 8, u'N': 2}","InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22?,23-,24+,25-,26+,28+,29+,30-,31+,32?/m1/s1",3,"[44, 45, 46, 47, 48]","[13.99, 12.22, 9.7, 2.0]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1, 2]"
C08660,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17?,18+,19-,20-,21-,22-/m0/s1",1,"[33, 34]",[7.72],C[C@]12CCC[C@]3([C@@H]4OCC[NH+]4C1)[C@@H]2CC[C@@]12CC[C@@H](CC31)C(=C)[C@H]2O,"[0, 1]"
C08661,KEGG,"{u'e-': 368, u'H': 52, u'C': 36, u'O': 10, u'N': 3}","InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24?,27-,28+,29-,30?,32+,33+,34-,35+,36?/m1/s1",3,"[49, 50, 51, 52, 53, 54]","[12.58, 11.98, 9.68, 5.05, 0.05]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)N)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)(C(OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1, 2, 3]"
C08662,KEGG,"{u'e-': 356, u'H': 47, u'C': 36, u'O': 10, u'N': 2}","InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24?,26+,28+,29-,32-,33-,34+,35-,36?/m0/s1",3,"[44, 45, 46, 47]","[13.74, 12.16, 8.97]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CCC(OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5C6=O)C(O)([C@@H](OC)[C@H]23)[C@@H]14)OC,"[-2, -1, 0, 1]"
C08663,KEGG,"{u'e-': 346, u'H': 46, u'C': 33, u'O': 12, u'N': 1}","InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19?,20?,21?,22-,23+,24-,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1",4,"[42, 43, 44, 45, 46]","[13.87, 13.12, 12.46, 9.25]",COC[C@]12C[NH+](C)[C@@H]3C4C(OC)[C@H]1[C@@]3(C(C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]2OC,"[-3, -2, -1, 0, 1]"
C08664,KEGG,"{u'e-': 362, u'H': 52, u'C': 36, u'O': 11, u'N': 1}","InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24?,25+,26-,27?,28?,29-,30-,31-,33+,34+,35-,36+/m1/s1",2,"[50, 51, 52]","[12.86, 10.38]",CC[NH+]1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7cc(OC)c(OC)cc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(=O)C)C(C(OC)[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08665,KEGG,"{u'e-': 254, u'H': 42, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16?,17-,18+,19-,20+,21+,22+,23-,24+,25?/m1/s1",3,"[39, 40, 41, 42]","[13.88, 12.23, 9.84]",CC[NH+]1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08666,KEGG,"{u'e-': 222, u'H': 38, u'C': 23, u'O': 5, u'N': 1}","InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14?,15+,16-,17?,18-,19+,20-,21+,22+,23-/m1/s1",2,"[36, 37, 38]","[13.94, 9.84]",CC[NH+]1C[C@]2(CO)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(C[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08667,KEGG,"{u'e-': 198, u'H': 34, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/t11-,12+,13+,14?,15+,16-,17+,18-,19+,20?,21+/m0/s1",2,"[32, 33, 34]","[12.91, 9.62]",CC[NH+]1C[C@]2(C)CCC(O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)C(O)(C[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08668,KEGG,"{u'e-': 376, u'H': 53, u'C': 37, u'O': 11, u'N': 2}","InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25?,28-,29+,30-,31+,33+,34+,35-,36+,37?/m1/s1",3,"[50, 51, 52, 53, 54]","[13.99, 12.22, 9.68, 4.93]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1, 2]"
C08669,KEGG,"{u'e-': 224, u'H': 42, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1",1,"[41, 42]",[8.42],C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC/C/1=C\C(=O)OCC[NH+](C)C,"[0, 1]"
C08670,KEGG,"{u'e-': 222, u'H': 40, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1",1,"[39, 40]",[7.72],C[C@@H]1[C@H]2[C@H](CC/C/1=C\C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O,"[0, 1]"
C08671,KEGG,"{u'e-': 244, u'H': 40, u'C': 25, u'O': 6, u'N': 1}","InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16?,17+,18-,19?,20-,21+,22-,23+,24?,25-/m1/s1",1,"[39, 40]",[9.84],CC[NH+]1C[C@]2(COC)CCC(O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C)[C@@H]5C(O)(C[C@@H]6OC)C(C[C@H]23)[C@@H]14,"[0, 1]"
C08672,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/t14-,15?,16-,17-,19?,20+,21-,22+/m1/s1",1,"[33, 34]",[7.01],C[C@@H]1C2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4(C4OCC[NH+]4C5)[C@@H]3CC2)C1=O,"[0, 1]"
C08673,KEGG,"{u'e-': 358, u'H': 49, u'C': 36, u'O': 10, u'N': 2}","InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24?,26+,27-,28+,29-,32-,33-,34+,35-,36?/m0/s1",3,"[46, 47, 48, 49]","[13.88, 12.22, 9.66]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08674,KEGG,"{u'e-': 384, u'H': 55, u'C': 38, u'O': 11, u'N': 2}","InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/t20?,22-,23-,25+,26?,28-,29+,30-,31+,34+,35+,36-,37+,38?/m1/s1",3,"[52, 53, 54, 55, 56, 57]","[13.99, 12.22, 9.68, 4.83, 0.2]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)OC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1, 2, 3]"
C08675,KEGG,"{u'e-': 260, u'H': 42, u'C': 26, u'O': 7, u'N': 1}","InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17?,18-,19+,20-,21+,22+,23+,24-,25+,26?/m1/s1",2,"[40, 41, 42]","[13.59, 9.52]",CC[NH+]1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCOC5([C@@H](O)[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08676,KEGG,"{u'e-': 246, u'H': 40, u'C': 24, u'O': 7, u'N': 1}","InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15?,16-,17+,18-,19+,20+,21+,22-,23+,24?/m1/s1",3,"[37, 38, 39, 40]","[13.81, 12.21, 9.47]",CC[NH+]1C[C@]2(COC)CCC(O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08677,KEGG,"{u'e-': 322, u'H': 46, u'C': 33, u'O': 9, u'N': 1}","InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21?,22+,23-,24?,25?,26-,27-,28-,30+,31+,32-,33+/m1/s1",2,"[44, 45, 46]","[12.86, 10.2]",COC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(=O)C)C(C(OC)[C@H]13)[C@H]4[NH+](C)C2,"[-1, 0, 1]"
C08678,KEGG,"{u'e-': 254, u'H': 42, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16?,17-,18+,19-,20+,21+,22+,23-,24+,25?/m1/s1",3,"[39, 40, 41, 42]","[13.91, 12.21, 9.47]",CC[NH+]1C[C@]2(COC)CCC(O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08679,KEGG,"{u'e-': 274, u'H': 42, u'C': 27, u'O': 8, u'N': 1}","InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17?,18+,19+,20-,21+,22+,23+,24+,25-,26-,27?/m1/s1",2,"[40, 41, 42]","[13.84, 9.37]",CC[NH+]1C[C@]2(C)CCC(OC)[C@]34[C@@H]2[C@H](OC(=O)C)C2(OCO[C@]52C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OC)[C@@H]14,"[-1, 0, 1]"
C08680,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22?/m1/s1",2,"[32, 33, 34]","[13.99, 10.1]",CC[NH+]1C[C@]2(C)CCCC34[C@H]1[C@H](C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O,"[-1, 0, 1]"
C08681,KEGG,"{u'e-': 372, u'H': 51, u'C': 38, u'O': 10, u'N': 2}","InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26?,28-,29+,30-,31+,34+,35+,36-,37+,38?/m1/s1",1,"[50, 51]",[9.72],CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCOC5([C@@H](OC)[C@H]23)[C@@H]14,"[0, 1]"
C08682,KEGG,"{u'e-': 244, u'H': 40, u'C': 25, u'O': 6, u'N': 1}","InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1",2,"[38, 39, 40]","[13.1, 7.72]",COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCC[NH+](C)C)/[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12,"[-1, 0, 1]"
C08683,KEGG,"{u'e-': 338, u'H': 48, u'C': 34, u'O': 10, u'N': 1}","InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24?,25-,26?,27?,28-,29-,30-,32+,33+,34+/m1/s1",2,"[46, 47, 48]","[12.78, 9.97]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5cc(OC)c(OC)cc5)[C@@H]1C4=C[C@@H]3OC)C(C[C@H]2O)OC,"[-1, 0, 1]"
C08684,KEGG,"{u'e-': 338, u'H': 47, u'C': 33, u'O': 10, u'N': 2}","InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/t20-,22+,23-,24?,25+,27-,28+,29?,30+,31-,32+,33+/m1/s1",4,"[43, 44, 45, 46, 47, 48]","[13.73, 12.83, 11.61, 8.98, 5.29]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)C)CCC(OC)[C@@]34[C@@H]2CC(O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC,"[-3, -2, -1, 0, 1, 2]"
C08685,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15?,16-,17-,18+,19?,20-,21-,22+/m1/s1",1,"[33, 34]",[7.73],C[C@]12CCC[C@@]3(C[NH+]4CCOC14)[C@@H]1CCC4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C,"[0, 1]"
C08686,KEGG,"{u'e-': 212, u'H': 34, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13?,14+,15?,16+,17+,18?,20-,21+,22-/m0/s1",2,"[32, 33, 34]","[13.84, 9.85]",CC[NH+]1C[C@]2(C)CCC(OC)[C@]34C1C([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2,"[-1, 0, 1]"
C08687,KEGG,"{u'e-': 178, u'H': 28, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10?,11-,12+,13-,14+,15+,16?,17+,18-,19-,20-/m0/s1",1,"[27, 28]",[8.92],C[C@@]12C[NH+]3C4C[C@@]56CC(=C)[C@H]7[C@H](O)[C@@H]5[C@@H]3[C@@](C[C@@H](O)C1)([C@@H]24)C6[C@@H]7O,"[0, 1]"
C08688,KEGG,"{u'e-': 330, u'H': 46, u'C': 33, u'O': 10, u'N': 1}","InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",3,"[43, 44, 45, 46]","[13.25, 12.54, 9.88]",COC[C@@]12CCC(OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(=O)C)(C(C(OC)[C@H]13)[C@H]4[NH+](C)C2)[C@@H](O)[C@@H]6OC,"[-2, -1, 0, 1]"
C08689,KEGG,"{u'e-': 204, u'H': 34, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1",1,"[33, 34]",[9.0],C[NH+](C)C1COC2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)C3CCC12C,"[0, 1]"
C08690,KEGG,"{u'e-': 218, u'H': 32, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,18?,19-,20-,21-,22+/m0/s1",2,"[30, 31, 32]","[11.42, 8.94]",C[NH+](C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CCC12C,"[-1, 0, 1]"
C08691,KEGG,"{u'e-': 338, u'H': 48, u'C': 34, u'O': 10, u'N': 1}","InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22?,23+,24-,25?,26?,27-,28-,29-,31+,32+,33-,34+/m1/s1",2,"[46, 47, 48]","[12.85, 10.05]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(=O)C)C(C[C@H]2O)OC,"[-1, 0, 1]"
C08692,KEGG,"{u'e-': 362, u'H': 50, u'C': 35, u'O': 12, u'N': 1}","InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22?,23-,24?,25?,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1",3,"[47, 48, 49, 50]","[13.23, 12.53, 9.74]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]3OC)C(C[C@H]2O)OC,"[-2, -1, 0, 1]"
C08693,KEGG,"{u'e-': 206, u'H': 36, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13?,14+,15-,16?,17-,18+,19-,20+,21?,22-/m1/s1",2,"[34, 35, 36]","[13.89, 9.84]",CC[NH+]1C[C@]2(C)CCC(O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5C(O)(C[C@@H]6OC)C(C[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08694,KEGG,"{u'e-': 314, u'H': 45, u'C': 32, u'O': 8, u'N': 2}","InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25?,26-,27+,29-,30+,31+,32+/m1/s1",2,"[43, 44, 45, 46]","[12.51, 9.0, 5.27]",CC[NH+]1C[C@@]2(CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)C(C[C@H]23)[C@@H]14)OC(=O)c1ccccc1NC(=O)C,"[-1, 0, 1, 2]"
C08695,KEGG,"{u'e-': 186, u'H': 32, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16?,17-,18-,19-,20+,21-,22+/m1/s1",1,"[31, 32]",[9.06],CC(=O)O[C@@H]1C(=C)C2C[C@]31CC[C@@H]1[C@@]4(C)CCC[C@@]1(C=[NH+]C4)[C@@H]3CC2,"[0, 1]"
C08696,KEGG,"{u'e-': 358, u'H': 49, u'C': 36, u'O': 10, u'N': 2}","InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24?,27-,28+,29-,30+,32+,33+,34?,35+,36?/m1/s1",3,"[46, 47, 48, 49]","[13.99, 12.22, 9.66]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5C(O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08697,KEGG,"{u'e-': 254, u'H': 42, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16?,17-,18+,19-,20+,21+,22+,23-,24+,25?/m1/s1",3,"[39, 40, 41, 42]","[13.96, 12.21, 9.47]",CC[NH+]1C[C@]2(CO)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08698,KEGG,"{u'e-': 338, u'H': 46, u'C': 33, u'O': 11, u'N': 1}","InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20?,21-,22?,23-,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",3,"[43, 44, 45, 46]","[13.23, 12.53, 9.57]",COC[C@]12C[NH+](C)[C@@H]3C4[C@@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(=O)C)[C@@H](O)[C@@H]3OC)C(C[C@H]2O)OC,"[-2, -1, 0, 1]"
C08699,KEGG,"{u'e-': 366, u'H': 51, u'C': 37, u'O': 10, u'N': 2}","InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22-,24+,25?,27-,28+,29-,30+,33+,34+,35?,36+,37?/m1/s1",3,"[48, 49, 50, 51]","[13.99, 12.22, 9.66]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5C(O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08700,KEGG,"{u'e-': 196, u'H': 34, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15+,16+,17?,18?,19+,20-,21?,22-/m0/s1",2,"[32, 33, 34]","[13.95, 9.95]",CC[NH+]1C[C@]2(C)CCC(O)[C@]34C1C(C[C@H]23)C12CC([C@@H](O)C[C@@H]41)C(=C)[C@H]2O,"[-1, 0, 1]"
C08701,KEGG,"{u'e-': 222, u'H': 38, u'C': 23, u'O': 5, u'N': 1}","InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1",1,"[37, 38]",[9.31],C[NH2+]CCOC(=O)/C=C/1\CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C,"[0, 1]"
C08702,KEGG,"{u'e-': 380, u'H': 51, u'C': 38, u'O': 11, u'N': 2}","InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26?,28+,29-,30+,31-,34-,35-,36?,37-,38?/m0/s1",3,"[48, 49, 50, 51]","[13.99, 12.22, 9.66]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C)[C@@H]5C(O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08703,KEGG,"{u'e-': 210, u'H': 36, u'C': 24, u'O': 3, u'N': 1}","InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/t17?,18-,19-,20-,21?,22+,23-,24+/m1/s1",1,"[35, 36]",[7.73],CC(=O)O[C@@H]1C(=C)C2C[C@]31CC[C@@H]1[C@@]4(C)CCC[C@@]1(C1OCC[NH+]1C4)[C@@H]3CC2,"[0, 1]"
C08704,KEGG,"{u'e-': 370, u'H': 52, u'C': 36, u'O': 12, u'N': 1}","InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24?,25+,26-,27?,28?,29-,30-,31-,33+,34+,35-,36+/m1/s1",2,"[50, 51, 52]","[12.85, 10.05]",CC[NH+]1C[C@@]2(COC)[C@H]3C(OC)C4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5cc(OC)c(OC)cc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(=O)C)C(C[C@H]2O)OC,"[-1, 0, 1]"
C08705,KEGG,"{u'e-': 264, u'H': 35, u'C': 25, u'O': 9, u'N': 1}","InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19?,20-,21-,22+,23+,24+,25+/m0/s1",6,"[29, 30, 31, 32, 33, 34, 35]","[13.63, 13.24, 12.86, 12.44, 11.85, 11.22]",CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)C14C,"[-6, -5, -4, -3, -2, -1, 0]"
C08706,KEGG,"{u'e-': 384, u'H': 55, u'C': 38, u'O': 11, u'N': 2}","InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26?,29-,30+,31-,32+,34+,35+,36-,37+,38?/m1/s1",2,"[53, 54, 55, 56]","[12.28, 10.05, 4.93]",CC[NH+]1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-1, 0, 1, 2]"
C08707,KEGG,"{u'e-': 194, u'H': 32, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15-,16-,17?,18?,19-,20+,21?,22+/m1/s1",2,"[30, 31, 32]","[13.55, 9.25]",CC[NH+]1C[C@]2(C)CCC(O)[C@@]34[C@@H]2C[C@H](C13)C12CC(C(=C)[C@H]1O)C(=O)C[C@@H]42,"[-1, 0, 1]"
C08708,KEGG,"{u'e-': 168, u'H': 26, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11-,12-,14?,15-,16-,17+,18+,19+,20+/m1/s1",2,"[24, 25, 26]","[12.95, 7.91]",C[C@]12C[NH+]3[C@@H]4[C@H]5C[C@@H]6C(=C)C[C@@]75C[C@]3(O)[C@H]1[C@@]4(CCC2)C7C6=O,"[-1, 0, 1]"
C08709,KEGG,"{u'e-': 216, u'H': 33, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21?,22+,23?,24+/m0/s1",0,"[33, 34]",[5.45],CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@H]1C[C@@H]4[C@@]5(C)CCCC4([C@@H]3C2)C(O1)N1CCO[C@H]51,"[0, 1]"
C08710,KEGG,"{u'e-': 192, u'H': 30, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/t13-,14+,16+,17+,18+,19+,20-,21?,22-/m0/s1",2,"[28, 29, 30]","[13.85, 7.49]",CC1=C[C@]23CC(=O)[C@H]4C56CCC[C@@]4(C)[C@H]4OCC[NH+]4[C@@H]5[C@H]2C[C@H]1C[C@]36O,"[-1, 0, 1]"
C08711,KEGG,"{u'e-': 190, u'H': 28, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13-,16-,17?,18-,19-,20-,21+,22?/m1/s1",0,"[28, 29]",[6.97],C[C@@]12CCCC34[C@@H]([C@H]5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)C4C6=O)[NH+]1CCO[C@H]21,"[1, 2]"
C08712,KEGG,"{u'e-': 332, u'H': 60, u'C': 42, u'O': 1, u'N': 2}","InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24?,25-,29+,30+,31?,32+,33?,34+,35-,36-,37-,38+,39+,40-,41+,42-/m0/s1",2,"[58, 59, 60]","[10.79, 9.65]",C[NH+]1CC2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@@]36CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C[NH+](C)[C@@H]9[C@H]6C[C@H]4CC7%10)O[C@@H]53)[C@@](C)(C2)C1,"[0, 1, 2]"
C08713,KEGG,"{u'e-': 230, u'H': 40, u'C': 24, u'O': 5, u'N': 1}","InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18?,19-,20+,21-,22+,23?,24-/m1/s1",2,"[38, 39, 40]","[13.98, 10.21]",CC[NH+]1C[C@]2(COC)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5C(O)(C[C@@H]6OC)C(C[C@H]23)[C@@H]14,"[-1, 0, 1]"
C08714,KEGG,"{u'e-': 198, u'H': 27, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13-,16-,17?,18-,20-,21+,22+/m1/s1",0,"[27, 28]",[1.25],C[C@@]12CCC[C@]34[C@@H]([C@H]5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)C4C6=O)N(CCO)C2=O,"[0, 1]"
C08715,KEGG,"{u'e-': 276, u'H': 44, u'C': 27, u'O': 8, u'N': 1}","InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18?,19-,20+,21-,22+,23+,24+,25-,26+,27?/m1/s1",3,"[41, 42, 43, 44]","[13.99, 12.22, 9.71]",CC[NH+]1C[C@]2(COC(=O)C)CCC(OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)C(O)([C@@H](OC)[C@H]23)[C@@H]14,"[-2, -1, 0, 1]"
C08716,KEGG,"{u'e-': 172, u'H': 13, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1",2,"[11, 12, 13, 14, 15]","[8.33, 7.69, 6.8, 5.99]",COc1cc(cc(OC)c1O)c1[o+]c2cc(O)cc([O-])c2cc1[O-],"[-3, -2, -1, 0, 1]"
C08717,KEGG,"{u'e-': 252, u'H': 22, u'C': 25, u'O': 10}","InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[12.31, 10.2, 9.68, 9.15, 7.75]",COc1c(O)ccc(c1)[C@@H]1Oc2c(cc(cc2O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)[C@H]1CO,"[-5, -4, -3, -2, -1, 0]"
C08718,KEGG,"{u'e-': 344, u'H': 34, u'C': 29, u'O': 17}","InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1",5,"[29, 30, 31, 32, 33, 34, 35]","[13.49, 12.99, 12.43, 11.9, 7.88, 6.64]",COc1cc(cc(OC)c1O)c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08719,KEGG,"{u'e-': 248, u'H': 36, u'C': 30, u'O': 4}","InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1",2,"[34, 35, 36]","[9.08, 7.59]",CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(O)cc2)C,"[-2, -1, 0]"
C08720,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-",4,"[6, 7, 8, 9, 10]","[12.53, 11.86, 8.87, 7.82]",Oc1c(O)cc(C=C2Oc3c(ccc(O)c3O)C2=O)cc1,"[-4, -3, -2, -1, 0]"
C08721,KEGG,{},,0,[0],[],,[0]
C08722,KEGG,"{u'e-': 146, u'H': 10, u'C': 16, u'O': 5}","InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-",1,"[9, 10]",[8.08],Oc1cc2c(C(=O)C(=Cc3ccccc3)O2)c2c1OCO2,"[-1, 0]"
C08723,KEGG,"{u'e-': 476, u'H': 38, u'C': 42, u'O': 23}","InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1",5,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.89, 12.6, 12.01, 9.39, 8.72, 3.59, 2.99]",O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(OC2=C2C=CC(=O)C=C2)cc(O)cc3O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](OC(=O)CC(=O)[O-])[C@H](O)[C@H]2O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08724,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+",5,"[7, 8, 9, 10, 11, 12]","[13.96, 12.45, 9.27, 8.68, 7.34]",Oc1c(O)cc(C=CC(=O)c2c(O)c(O)c(O)cc2)cc1,"[-5, -4, -3, -2, -1, 0]"
C08725,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",5,"[25, 26, 27, 28, 29, 30, 31]","[13.49, 12.99, 12.43, 11.9, 8.37, 6.66]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08726,KEGG,"{u'e-': 156, u'H': 11, u'C': 16, u'O': 6}","InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H",2,"[9, 10, 11, 12, 13]","[8.74, 7.81, 6.82, 6.01]",COc1c(O)ccc(c1)c1[o+]c2cc(O)cc([O-])c2cc1[O-],"[-3, -2, -1, 0, 1]"
C08727,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H",3,"[8, 9, 10, 11, 12, 13]","[11.97, 8.69, 7.8, 6.81, 5.99]",COc1cc(cc(O)c1O)c1[o+]c2cc(O)cc([O-])c2cc1[O-],"[-4, -3, -2, -1, 0, 1]"
C08728,KEGG,"{u'e-': 146, u'H': 8, u'C': 15, u'O': 6}","InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19)/p+1",3,"[5, 6, 7, 8, 9]","[9.59, 8.89, 7.54, 6.23]",Oc1cc2c(c3c(o2)cc2cc([O-])c(O)cc2[o+]3)c(O)c1,"[-3, -2, -1, 0, 1]"
C08729,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1",2,"[12, 13, 14, 15]","[10.5, 7.57, 3.1]",COc1cc(O)c2cc([O-])c([o+]c2c1)c1cc(OC)c(O)cc1,"[-2, -1, 0, 1]"
C08730,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-",3,"[7, 8, 9, 10]","[12.37, 8.86, 7.62]",Oc1cc2c(cc1)C(=O)C(=Cc1cc(O)c(O)cc1)O2,"[-3, -2, -1, 0]"
C08731,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+",2,"[14, 15, 16]","[9.8, 9.19]",COc1c(C/C=C/c2ccc(O)cc2)ccc(O)c1,"[-2, -1, 0]"
C08732,KEGG,"{u'e-': 202, u'H': 26, u'C': 24, u'O': 4}","InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+",3,"[23, 24, 25, 26]","[10.21, 9.23, 8.56]",CC(=CCC/C(=C/Cc1c(cc(O)cc1O)c1cc2ccc(O)cc2o1)/C)C,"[-3, -2, -1, 0]"
C08733,KEGG,"{u'e-': 66, u'H': 5, u'C': 3, u'O': 1, u'N': 5}","InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",2,"[3, 4, 5]","[8.71, 7.9]",Nc1nc(=O)nc(N)[nH]1,"[-2, -1, 0]"
C08734,KEGG,"{u'e-': 66, u'H': 4, u'C': 3, u'O': 2, u'N': 4}","InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",0,"[4, 5, 6, 7]","[6.98, 5.73, 4.71]",Nc1nc(=O)[nH]c(=O)[nH]1,"[0, 1, 2, 3]"
C08735,KEGG,"{u'e-': 74, u'C': 3, u'Cl': 1, u'H': 3, u'O': 1, u'N': 4}","InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)",1,"[2, 3, 4, 5]","[9.79, 4.44, 3.59]",Nc1nc(Cl)nc(=O)[nH]1,"[-1, 0, 1, 2]"
C08736,KEGG,"{u'e-': 74, u'C': 3, u'Cl': 1, u'H': 1, u'O': 2, u'N': 3}","InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)",1,"[0, 1]",[13.06],Clc1nc(=O)[nH]c(=O)[n-]1,"[-2, -1]"
C08737,KEGG,"{u'e-': 66, u'H': 7, u'C': 3, u'N': 6}","InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",1,"[6, 7, 8, 9, 10]","[11.39, 5.01, 4.62, 4.28]",Nc1nc(N)[nH+]c(N)n1,"[0, 1, 2, 3, 4]"
C08738,KEGG,"{u'e-': 294, u'H': 26, u'C': 34, u'O': 8}","InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1",5,"[21, 22, 23, 24, 25, 26]","[10.51, 9.79, 9.25, 8.82, 8.34]",CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1c(O[C@@]3(Oc3cc(cc(O)c23)c2cc3ccc(O)cc3o2)c2c(O)cc(O)cc2)cc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C08739,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3",2,"[12, 13, 14]","[9.74, 8.95]",COc1c(O)ccc2c1oc1c2cc(O)c(OC)c1OC,"[-2, -1, 0]"
C08740,KEGG,"{u'e-': 160, u'H': 16, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3",1,"[15, 16]",[9.28],COc1cc2c(oc3c2ccc(O)c3OC)c(OC)c1OC,"[-1, 0]"
C08741,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3",0,[12],[],CC(=C)c1cc2cc(ccc2o1)C(=O)C,[0]
C08742,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3",2,"[12, 13, 14]","[10.39, 9.08]",COc1cc2c(cc1O)c1c(o2)c(OC)c(OC)c(O)c1,"[-2, -1, 0]"
C08743,KEGG,"{u'e-': 128, u'H': 12, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3",1,"[11, 12]",[7.55],COc1cc2c(oc3c2cccc3)c(OC)c1O,"[-1, 0]"
C08744,KEGG,"{u'e-': 116, u'H': 14, u'C': 13, u'O': 3}","InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1",1,"[13, 14]",[9.29],CC(=C)[C@H]1Cc2cc(C(=O)C)c(O)cc2O1,"[-1, 0]"
C08745,KEGG,"{u'e-': 280, u'H': 20, u'C': 27, u'O': 12}","InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23?,24?/m1/s1",5,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.0, 12.4, 9.97, 9.4, 8.88, 3.53, 2.89]",Oc1c2OC(C(C(=O)[O-])c2c(C=CC(=O)O[C@H](Cc2cc(O)c(O)cc2)C(=O)[O-])cc1)c1cc(O)c(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08746,KEGG,"{u'e-': 256, u'H': 34, u'C': 25, u'O': 9}","InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1",3,"[31, 32, 33, 34]","[13.91, 12.9, 10.89]",CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@]2(C)[C@@H](C[C@H]4OC1=O)C(C)CC(=O)C2=O,"[-3, -2, -1, 0]"
C08747,KEGG,"{u'e-': 200, u'H': 24, u'C': 20, u'O': 7}","InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1",3,"[21, 22, 23, 24]","[13.63, 12.85, 10.82]",CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@]53[C@@H](C[C@@H]12)OC(=O)C[C@H]5C(=C)[C@H]4O,"[-3, -2, -1, 0]"
C08748,KEGG,"{u'e-': 382, u'H': 44, u'C': 35, u'O': 16}","InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1",3,"[41, 42, 43, 44]","[13.66, 12.27, 9.43]",COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)OC(=O)C)C(=O)OC)[C@@H](O)[C@](C)([C@H]13)[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O,"[-3, -2, -1, 0]"
C08749,KEGG,"{u'e-': 292, u'H': 36, u'C': 28, u'O': 11}","InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1",2,"[34, 35, 36]","[12.75, 8.64]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)/C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O,"[-2, -1, 0]"
C08750,KEGG,"{u'e-': 322, u'H': 38, u'C': 30, u'O': 13}","InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1",2,"[36, 37, 38]","[12.75, 8.64]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O,"[-2, -1, 0]"
C08751,KEGG,"{u'e-': 254, u'H': 28, u'C': 23, u'O': 11}","InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1",2,"[26, 27, 28]","[12.75, 8.64]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O,"[-2, -1, 0]"
C08752,KEGG,"{u'e-': 218, u'H': 26, u'C': 20, u'O': 9}","InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1",4,"[22, 23, 24, 25, 26]","[13.43, 12.95, 12.46, 11.34]",CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O,"[-4, -3, -2, -1, 0]"
C08753,KEGG,"{u'e-': 362, u'H': 42, u'C': 32, u'O': 16}","InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1",3,"[39, 40, 41, 42]","[13.3, 12.72, 12.09]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C(=O)C(=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08754,KEGG,"{u'e-': 276, u'H': 32, u'C': 26, u'O': 11}","InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1",2,"[30, 31, 32]","[12.75, 8.64]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O,"[-2, -1, 0]"
C08755,KEGG,"{u'e-': 256, u'H': 34, u'C': 25, u'O': 9}","InChI=1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1",3,"[31, 32, 33, 34]","[13.91, 12.9, 10.89]",CC(C)CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@]2(C)[C@@H](C[C@H]4OC1=O)C(C)CC(=O)C2=O,"[-3, -2, -1, 0]"
C08756,KEGG,"{u'e-': 204, u'H': 28, u'C': 20, u'O': 7}","InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1",3,"[25, 26, 27, 28]","[13.96, 13.3, 10.9]",C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14,"[-3, -2, -1, 0]"
C08757,KEGG,"{u'e-': 202, u'H': 26, u'C': 20, u'O': 7}","InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1",3,"[23, 24, 25, 26]","[13.91, 12.9, 10.89]",CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@]53[C@@H](C[C@@H]12)OC(=O)C[C@H]5[C@@H](C)[C@H]4O,"[-3, -2, -1, 0]"
C08758,KEGG,"{u'e-': 198, u'H': 30, u'C': 20, u'O': 6}","InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1",2,"[28, 29, 30]","[13.73, 13.02]",C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]13C,"[-2, -1, 0]"
C08759,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1",2,"[22, 23, 24]","[13.92, 12.89]",C[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(C)[C@H]([C@H]2O)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2CC1=O,"[-2, -1, 0]"
C08760,KEGG,"{u'e-': 266, u'H': 36, u'C': 25, u'O': 10}","InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1",4,"[32, 33, 34, 35, 36]","[13.98, 13.36, 12.52, 10.89]",CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2C[C@H]4OC1=O,"[-4, -3, -2, -1, 0]"
C08761,KEGG,"{u'e-': 160, u'H': 16, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3",1,"[15, 16]",[8.03],COc1cccc2c1oc1c2c(OC)c(O)c(OC)c1OC,"[-1, 0]"
C08762,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3",0,[14],[],COc1c(cc2cc(oc2c1)C(=C)C)C(=O)C,[0]
C08763,KEGG,"{u'e-': 264, u'H': 34, u'C': 25, u'O': 10}","InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1",4,"[30, 31, 32, 33, 34]","[13.93, 13.05, 12.43, 10.88]",CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]42[C@H]3[C@]2(C)[C@@H](C[C@H]4OC1=O)C(C)CC(=O)C2=O,"[-4, -3, -2, -1, 0]"
C08764,KEGG,"{u'e-': 210, u'H': 26, u'C': 20, u'O': 8}","InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1",4,"[22, 23, 24, 25, 26]","[13.93, 13.01, 12.32, 10.88]",CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@]53[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@H]5[C@@H](C)[C@H]4O,"[-4, -3, -2, -1, 0]"
C08765,KEGG,"{u'e-': 234, u'H': 34, u'C': 25, u'O': 6}","InChI=1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/t14-,17-,18+,23+,24+,25+/m1/s1",0,"[34, 35, 36]","[4.83, 4.16]",C[C@H](CC(=O)[O-])[C@]1(C)CC=C2C(=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@@]12C)C(=O)[O-],"[-2, -1, 0]"
C08766,KEGG,"{u'e-': 274, u'H': 32, u'C': 27, u'O': 10}","InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1",2,"[30, 31, 32]","[11.75, 10.24]",COC(=O)/C=C\[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@]12O)c1cocc1,"[-2, -1, 0]"
C08767,KEGG,"{u'e-': 284, u'H': 36, u'C': 28, u'O': 10}","InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23+,24+,25+,26+,27+,28+/m0/s1",3,"[33, 34, 35, 36]","[13.49, 11.99, 10.64]",CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1cocc1,"[-3, -2, -1, 0]"
C08768,KEGG,"{u'e-': 260, u'H': 32, u'C': 26, u'O': 9}","InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",0,[32],[],CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c2cocc2)[C@@]21COC(=O)C[C@@H]2O,[0]
C08769,KEGG,"{u'e-': 278, u'H': 34, u'C': 26, u'O': 11}","InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1",2,"[32, 33, 34]","[13.15, 12.53]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@H]1C(=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C,"[-2, -1, 0]"
C08770,KEGG,"{u'e-': 254, u'H': 28, u'C': 23, u'O': 11}","InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1",2,"[26, 27, 28]","[13.15, 12.53]",COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C)C(=O)O[C@@H]3C[C@H]1C(=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C,"[-2, -1, 0]"
C08771,KEGG,"{u'e-': 210, u'H': 30, u'C': 22, u'O': 6}","InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1",1,"[29, 30]",[12.45],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C,"[-1, 0]"
C08772,KEGG,"{u'e-': 222, u'H': 34, u'C': 22, u'O': 7}","InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1",2,"[32, 33, 34]","[13.5, 12.41]",CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(O)C[C@H]3[C@]1(C)O,"[-2, -1, 0]"
C08773,KEGG,"{u'e-': 274, u'H': 34, u'C': 28, u'O': 9}","InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1",0,[34],[],CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3cocc3)[C@@]12C,[0]
C08774,KEGG,"{u'e-': 90, u'H': 8, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9-",0,[8],[],COC(=O)C=CC#CC#CC#CC,[0]
C08775,KEGG,"{u'e-': 242, u'H': 30, u'C': 26, u'O': 7}","InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1",0,[30],[],C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@@]31O[C@@H]3C(=O)O[C@H]2c1cocc1,[0]
C08776,KEGG,"{u'e-': 228, u'H': 34, u'C': 23, u'O': 7}","InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1",1,"[33, 34]",[13.38],CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)C)[C@]23C,"[-1, 0]"
C08777,KEGG,"{u'e-': 278, u'H': 34, u'C': 26, u'O': 11}","InChI=1S/C26H34O11/c1-6-14(35-11(3)27)22(32)37-17-19-25(5)21(31)16(29)18-24(4)12(10(2)7-13(28)20(24)30)8-15(36-23(17)33)26(18,19)9-34-25/h7,12,14-21,29-31H,6,8-9H2,1-5H3/t12-,14+,15+,16+,17+,18+,19-,20+,21-,24-,25-,26+/m0/s1",2,"[32, 33, 34]","[13.26, 12.66]",CC[C@@H](OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@@]42[C@@H](C[C@H]2C(=CC(=O)[C@@H](O)[C@]2(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O,"[-2, -1, 0]"
C08778,KEGG,"{u'e-': 208, u'H': 28, u'C': 22, u'O': 6}","InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1",0,[28],[],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C,[0]
C08779,KEGG,"{u'e-': 258, u'H': 30, u'C': 26, u'O': 9}","InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1",1,"[29, 30]",[12.85],CC1(C)O[C@H]2CC(=O)OC[C@]32[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1cocc1,"[-1, 0]"
C08780,KEGG,"{u'e-': 320, u'H': 44, u'C': 34, u'O': 9}","InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1",0,[44],[],COC(=O)C[C@@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c2cocc2)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(=O)C)OC(=O)/C(=C/C)/C,[0]
C08781,KEGG,"{u'e-': 174, u'H': 18, u'C': 18, u'O': 6}","InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1",1,"[17, 18]",[13.75],CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12,"[-1, 0]"
C08782,KEGG,"{u'e-': 266, u'H': 28, u'C': 25, u'O': 11}","InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1",1,"[27, 28]",[12.74],COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O,"[-1, 0]"
C08783,KEGG,"{u'e-': 256, u'H': 34, u'C': 25, u'O': 9}","InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1",2,"[32, 33, 34]","[13.26, 12.66]",CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@@]42[C@@H](C[C@H]2C(=CC(=O)[C@@H](O)[C@]2(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O,"[-2, -1, 0]"
C08784,KEGG,"{u'e-': 264, u'H': 34, u'C': 25, u'O': 10}","InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1",3,"[31, 32, 33, 34]","[13.89, 12.89, 10.89]",CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@]53[C@@H](C[C@@H]12)OC(=O)[C@H](OC(=O)CC(C)(C)O)[C@H]5[C@@H](C)[C@H]4O,"[-3, -2, -1, 0]"
C08785,KEGG,"{u'e-': 296, u'H': 38, u'C': 31, u'O': 9}","InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1",0,[38],[],COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)c1cocc1,[0]
C08786,KEGG,"{u'e-': 360, u'H': 46, u'C': 35, u'O': 13}","InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30+,31-,32-,33-,34+,35-/m1/s1",3,"[43, 44, 45, 46]","[13.97, 13.34, 10.84]",CC[C@@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1cocc1,"[-3, -2, -1, 0]"
C08787,KEGG,"{u'e-': 284, u'H': 34, u'C': 27, u'O': 11}","InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1",3,"[31, 32, 33, 34]","[13.89, 12.87, 10.89]",C/C=C(\C)/C(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(=O)C)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@]2(C)[C@@H]1C(C)CC(=O)C2=O,"[-3, -2, -1, 0]"
C08788,KEGG,"{u'e-': 250, u'H': 30, u'C': 26, u'O': 8}","InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1",0,[30],[],C[C@@]12C[C@H](O)[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@@]31O[C@@H]3C(=O)O[C@H]2c1cocc1,[0]
C08789,KEGG,"{u'e-': 262, u'H': 50, u'C': 30, u'O': 4}","InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1",1,"[49, 50]",[13.85],C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-1, 0]"
C08790,KEGG,"{u'e-': 424, u'H': 68, u'C': 42, u'O': 13}","InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1",4,"[64, 65, 66, 67, 68]","[13.47, 12.98, 12.43, 11.91]",C[C@H](CC/C=C(\C)/CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-4, -3, -2, -1, 0]"
C08791,KEGG,"{u'e-': 510, u'H': 78, u'C': 48, u'O': 18}","InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1",6,"[72, 73, 74, 75, 76, 77, 78]","[13.94, 13.42, 13.01, 12.58, 12.2, 11.76]",C[C@H](CC/C=C(\C)/CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-6, -5, -4, -3, -2, -1, 0]"
C08792,KEGG,"{u'e-': 512, u'H': 80, u'C': 48, u'O': 18}","InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1",6,"[74, 75, 76, 77, 78, 79, 80]","[13.94, 13.42, 13.01, 12.58, 12.2, 11.76]",C[C@H](CC/C=C(\C)/CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,"[-6, -5, -4, -3, -2, -1, 0]"
C08793,KEGG,"{u'e-': 310, u'H': 46, u'C': 32, u'O': 9}","InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",2,"[44, 45, 46]","[13.48, 12.8]",CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C,"[-2, -1, 0]"
C08794,KEGG,"{u'e-': 302, u'H': 46, u'C': 32, u'O': 8}","InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",2,"[44, 45, 46]","[13.49, 12.8]",CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08795,KEGG,"{u'e-': 304, u'H': 48, u'C': 32, u'O': 8}","InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1",1,"[47, 48]",[12.94],CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C,"[-1, 0]"
C08796,KEGG,"{u'e-': 280, u'H': 44, u'C': 30, u'O': 7}","InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1",2,"[42, 43, 44]","[13.48, 12.8]",CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08797,KEGG,"{u'e-': 300, u'H': 44, u'C': 32, u'O': 8}","InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",2,"[42, 43, 44]","[12.94, 9.09]",CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08798,KEGG,"{u'e-': 282, u'H': 46, u'C': 30, u'O': 7}","InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1",2,"[44, 45, 46]","[13.63, 12.85]",CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08799,KEGG,"{u'e-': 290, u'H': 46, u'C': 30, u'O': 8}","InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1",3,"[43, 44, 45, 46]","[13.71, 13.13, 11.39]",CC(C)(O)C(O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-3, -2, -1, 0]"
C08800,KEGG,"{u'e-': 278, u'H': 42, u'C': 30, u'O': 7}","InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",2,"[40, 41, 42]","[12.94, 9.09]",CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08801,KEGG,"{u'e-': 288, u'H': 44, u'C': 30, u'O': 8}","InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1",3,"[41, 42, 43, 44]","[13.5, 11.4, 9.08]",CC(C)(O)C(O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-3, -2, -1, 0]"
C08802,KEGG,"{u'e-': 280, u'H': 44, u'C': 30, u'O': 7}","InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",2,"[42, 43, 44]","[12.94, 9.09]",CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08803,KEGG,"{u'e-': 282, u'H': 46, u'C': 30, u'O': 7}","InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1",2,"[44, 45, 46]","[13.63, 12.85]",CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08804,KEGG,"{u'e-': 284, u'H': 48, u'C': 30, u'O': 7}","InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1",2,"[46, 47, 48]","[13.64, 12.85]",CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08805,KEGG,"{u'e-': 304, u'H': 48, u'C': 32, u'O': 8}","InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1",2,"[46, 47, 48]","[13.65, 12.85]",CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C08806,KEGG,"{u'e-': 270, u'H': 42, u'C': 30, u'O': 6}","InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1",1,"[41, 42]",[9.12],C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC(=O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@H](CC1=O)C(C)(C)O,"[-1, 0]"
C08807,KEGG,"{u'e-': 272, u'H': 44, u'C': 30, u'O': 6}","InChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1",2,"[42, 43, 44]","[12.94, 9.22]",CC(C)(O)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C,"[-2, -1, 0]"
C08808,KEGG,"{u'e-': 260, u'H': 48, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1",0,[48],[],CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,[0]
C08809,KEGG,"{u'e-': 386, u'H': 56, u'C': 39, u'O': 12}","InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1",3,"[53, 54, 55, 56]","[13.24, 12.64, 9.15]",CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC(=O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)C=CC(C)(C)O)[C@H](OC(=O)C)[C@H]1O,"[-3, -2, -1, 0]"
C08810,KEGG,"{u'e-': 278, u'H': 40, u'C': 29, u'O': 8}","InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1",2,"[38, 39, 40]","[13.74, 13.25]",CCC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C,"[-2, -1, 0]"
C08811,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1",2,"[42, 43, 44]","[13.72, 13.25]",CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C,"[-2, -1, 0]"
C08813,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1",0,[46],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C08814,KEGG,"{u'e-': 264, u'H': 48, u'C': 28, u'O': 6}","InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1",1,"[47, 48]",[13.45],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C08815,KEGG,{},,0,[0],[],,[0]
C08816,KEGG,"{u'e-': 282, u'H': 44, u'C': 29, u'O': 8}","InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",2,"[42, 43, 44]","[13.74, 13.26]",C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08817,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[48],[],C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(C)C,[0]
C08818,KEGG,{},,0,[0],[],,[0]
C08819,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1",2,"[42, 43, 44]","[13.74, 13.26]",C[C@@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08821,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[48],[],C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C(C)C,[0]
C08822,KEGG,{},,0,[0],[],,[0]
C08823,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1",0,[44],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3,[0]
C08825,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C08827,KEGG,{},,0,[0],[],,[0]
C08829,KEGG,"{u'e-': 270, u'H': 46, u'C': 28, u'O': 7}","InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1",2,"[44, 45, 46]","[13.74, 13.26]",CC(CO)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08830,KEGG,"{u'e-': 246, u'H': 52, u'C': 31, u'O': 1}","InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1",0,[52],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C,[0]
C08831,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1",3,"[19, 20, 21, 22]","[12.9, 11.67, 9.37]",CC1(C)[C@H]2C[C@@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3c(ccc(O)c3)[C@@H]12,"[-3, -2, -1, 0]"
C08832,KEGG,"{u'e-': 252, u'H': 42, u'C': 27, u'O': 6}","InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1",2,"[40, 41, 42]","[13.99, 13.4]",CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3,"[-2, -1, 0]"
C08833,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]54C[C@@]35CC[C@]12C,[0]
C08834,KEGG,"{u'e-': 270, u'H': 44, u'C': 27, u'O': 8}","InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1",3,"[41, 42, 43, 44]","[13.76, 13.31, 12.49]",CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-3, -2, -1, 0]"
C08835,KEGG,"{u'e-': 254, u'H': 44, u'C': 27, u'O': 6}","InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1",2,"[42, 43, 44]","[13.74, 13.26]",CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08836,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[48],[],CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C08837,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1",1,"[29, 30]",[13.52],CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C08838,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1",2,"[42, 43, 44]","[13.71, 13.23]",CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08839,KEGG,"{u'e-': 232, u'H': 50, u'C': 29, u'O': 1}","InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1",0,[50],[],CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C08840,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1",0,[48],[],CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C08841,KEGG,"{u'e-': 254, u'H': 38, u'C': 28, u'O': 6}","InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1",1,"[37, 38]",[13.43],C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]54[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1CC(=C(CO)C(=O)O1)C,"[-1, 0]"
C08842,KEGG,"{u'e-': 254, u'H': 38, u'C': 28, u'O': 6}","InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1",2,"[36, 37, 38]","[13.95, 13.28]",CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]54[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C08843,KEGG,"{u'e-': 296, u'H': 41, u'C': 29, u'O': 10}","InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1",2,"[39, 40, 41, 42]","[13.21, 12.22, 6.83]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](O)C[C@]43O)C3=CC(=O)O[CH-]3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08844,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3",2,"[12, 13, 14]","[10.28, 8.82]",COc1cc(OC)c2cc(oc2c1)c1cc(O)cc(O)c1,"[-2, -1, 0]"
C08845,KEGG,"{u'e-': 280, u'H': 44, u'C': 30, u'O': 7}","InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1",2,"[42, 43, 44]","[13.22, 7.18]",CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@]64CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,"[-2, -1, 0]"
C08846,KEGG,"{u'e-': 210, u'H': 28, u'C': 25, u'O': 4}","InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+",2,"[26, 27, 28]","[9.38, 8.77]",COc1cc(O)cc(c2cc3ccc(O)cc3o2)c1C/C=C(\C)/CCC=C(C)C,"[-2, -1, 0]"
C08847,KEGG,"{u'e-': 304, u'H': 42, u'C': 29, u'O': 11}","InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1",4,"[38, 39, 40, 41, 42]","[13.78, 13.15, 12.21, 7.15]",C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08848,KEGG,"{u'e-': 298, u'H': 44, u'C': 29, u'O': 10}","InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.83, 13.17, 12.21, 7.15]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08849,KEGG,"{u'e-': 308, u'H': 42, u'C': 31, u'O': 10}","InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1",2,"[40, 41, 42, 43]","[9.43, 7.18, 0.27]",C[C@@H]1C[C@H](OC(=O)C)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-2, -1, 0, 1]"
C08850,KEGG,"{u'e-': 296, u'H': 42, u'C': 29, u'O': 10}","InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1",4,"[38, 39, 40, 41, 42]","[13.5, 12.96, 12.18, 7.15]",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@@]54[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]53O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08851,KEGG,"{u'e-': 298, u'H': 44, u'C': 29, u'O': 10}","InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.89, 13.18, 12.21, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08852,KEGG,"{u'e-': 252, u'H': 32, u'C': 26, u'O': 8}","InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23-,24-,25+,26-/m0/s1",0,[32],[],C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@](C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,[0]
C08853,KEGG,"{u'e-': 330, u'H': 42, u'C': 32, u'O': 12}","InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1",3,"[39, 40, 41, 42]","[13.82, 13.08, 12.32]",C[C@@H]1C[C@@H](OC(=O)C)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2coc(=O)cc2)O1,"[-3, -2, -1, 0]"
C08854,KEGG,"{u'e-': 286, u'H': 40, u'C': 29, u'O': 9}","InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1",3,"[37, 38, 39, 40, 41]","[13.84, 9.46, 7.18, 0.27]",C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-3, -2, -1, 0, 1]"
C08855,KEGG,"{u'e-': 286, u'H': 40, u'C': 29, u'O': 9}","InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1",3,"[37, 38, 39, 40, 41]","[13.84, 9.46, 7.18, 0.27]",C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-3, -2, -1, 0, 1]"
C08856,KEGG,"{u'e-': 462, u'H': 66, u'C': 42, u'O': 18}","InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1",6,"[60, 61, 62, 63, 64, 65, 66]","[13.52, 13.05, 12.61, 12.23, 11.78, 7.18]",CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08857,KEGG,"{u'e-': 324, u'H': 44, u'C': 32, u'O': 11}","InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1",2,"[42, 43, 44]","[13.08, 7.15]",CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@@H]3O[C@@H]3[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(=O)C,"[-2, -1, 0]"
C08858,KEGG,"{u'e-': 296, u'H': 42, u'C': 29, u'O': 10}","InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1",3,"[39, 40, 41, 42, 43]","[13.22, 12.22, 7.18, 0.27]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C08859,KEGG,"{u'e-': 296, u'H': 44, u'C': 30, u'O': 9}","InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1",2,"[42, 43, 44, 45]","[13.16, 7.18, 0.27]",CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O,"[-2, -1, 0, 1]"
C08860,KEGG,"{u'e-': 294, u'H': 42, u'C': 30, u'O': 9}","InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1",3,"[39, 40, 41, 42]","[13.16, 8.7, 7.08]",CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4C3C(=O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C08861,KEGG,"{u'e-': 430, u'H': 63, u'C': 41, u'O': 15}","InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1",3,"[60, 61, 62, 63, 64]","[13.92, 13.55, 12.98, 6.8]",C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H]([C@@H](O)C[C@]54O)C4=CC(=O)O[CH-]4)C3)O[C@@H]2C)O[C@@H]1C,"[-4, -3, -2, -1, 0]"
C08862,KEGG,"{u'e-': 384, u'H': 55, u'C': 36, u'O': 14}","InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1",4,"[51, 52, 53, 54, 55, 56]","[13.93, 13.2, 12.53, 11.98, 6.83]",CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](O)C[C@]43O)C3=CC(=O)O[CH-]3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08863,KEGG,"{u'e-': 290, u'H': 46, u'C': 30, u'O': 8}","InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1",2,"[44, 45, 46]","[13.16, 7.18]",CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C08864,KEGG,"{u'e-': 290, u'H': 46, u'C': 30, u'O': 8}","InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27+,28-,29+,30-/m0/s1",2,"[44, 45, 46]","[13.16, 7.18]",CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@H]1O,"[-2, -1, 0]"
C08865,KEGG,"{u'e-': 300, u'H': 38, u'C': 29, u'O': 11}","InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1",5,"[33, 34, 35, 36, 37, 38]","[13.96, 13.27, 12.71, 9.46, 7.09]",C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@@]65[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]64O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-5, -4, -3, -2, -1, 0]"
C08866,KEGG,"{u'e-': 422, u'H': 63, u'C': 41, u'O': 14}","InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1",3,"[60, 61, 62, 63, 64]","[13.96, 13.57, 12.99, 6.83]",C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@@H](O)C[C@]54O)C4=CC(=O)O[CH-]4)C3)O[C@@H]2C)O[C@@H]1C,"[-4, -3, -2, -1, 0]"
C08867,KEGG,"{u'e-': 246, u'H': 34, u'C': 26, u'O': 7}","InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1",0,"[34, 35]",[0.3],CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1coc(=O)cc1,"[0, 1]"
C08868,KEGG,"{u'e-': 388, u'H': 52, u'C': 36, u'O': 15}","InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1",4,"[48, 49, 50, 51, 52, 53]","[13.71, 13.14, 12.48, 11.94, 0.3]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2coc(=O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C08869,KEGG,"{u'e-': 288, u'H': 42, u'C': 29, u'O': 9}","InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1",2,"[40, 41, 42, 43]","[13.1, 7.18, 0.27]",C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C1=CC(=O)OC1,"[-2, -1, 0, 1]"
C08870,KEGG,"{u'e-': 298, u'H': 36, u'C': 29, u'O': 11}","InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1",4,"[32, 33, 34, 35, 36]","[13.36, 12.74, 8.67, 7.08]",C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@@]65[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]64O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-4, -3, -2, -1, 0]"
C08871,KEGG,"{u'e-': 330, u'C': 31, u'H': 41, u'O': 10, u'N': 1, u'S': 1}","InChI=1S/C31H41NO10S/c1-14-24(35)30(32-6-7-43-30)31(37)25(39-14)40-19-9-16-10-21-29(42-21)23(26(16,2)12-20(19)41-31)18(33)11-27(3)17(4-5-28(27,29)36)15-8-22(34)38-13-15/h6,8,14,16-21,23-25,33,35-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20-,21+,23-,24?,25+,26+,27-,28-,29+,30?,31-/m1/s1",4,"[37, 38, 39, 40, 41, 42]","[13.37, 12.67, 9.1, 7.17, 1.22]",C[C@H]1O[C@H]2O[C@@H]3C[C@@H]4C[C@@H]5O[C@@]65[C@H]([C@H](O)C[C@]5(C)[C@H](CC[C@]65O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]3O[C@@]2(O)C2(SCC=N2)C1O,"[-4, -3, -2, -1, 0, 1]"
C08872,KEGG,"{u'e-': 332, u'H': 44, u'C': 32, u'O': 12}","InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1",2,"[42, 43, 44, 45]","[13.13, 11.62, 0.3]",C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(=O)C)c1coc(=O)cc1,"[-2, -1, 0, 1]"
C08873,KEGG,"{u'e-': 324, u'H': 44, u'C': 32, u'O': 11}","InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1",2,"[42, 43, 44, 45]","[13.27, 12.22, 0.3]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(=O)C)c2coc(=O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C08874,KEGG,"{u'e-': 298, u'H': 44, u'C': 29, u'O': 10}","InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.89, 13.18, 12.21, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08875,KEGG,"{u'e-': 304, u'H': 44, u'C': 30, u'O': 10}","InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1",4,"[40, 41, 42, 43, 44]","[13.38, 12.81, 12.19, 7.15]",CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C(=O)[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08876,KEGG,"{u'e-': 290, u'H': 46, u'C': 30, u'O': 8}","InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1",3,"[43, 44, 45, 46, 47]","[13.3, 12.3, 7.18, 0.24]",CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1O,"[-3, -2, -1, 0, 1]"
C08877,KEGG,"{u'e-': 290, u'H': 44, u'C': 29, u'O': 9}","InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1",3,"[41, 42, 43, 44]","[13.22, 12.22, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C08878,KEGG,"{u'e-': 306, u'H': 44, u'C': 29, u'O': 11}","InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.84, 13.17, 12.21, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C08879,KEGG,"{u'e-': 372, u'H': 52, u'C': 36, u'O': 13}","InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1",4,"[48, 49, 50, 51, 52, 53]","[13.86, 13.17, 12.49, 11.94, 0.3]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c2coc(=O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C08880,KEGG,"{u'e-': 332, u'H': 44, u'C': 32, u'O': 12}","InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1",3,"[41, 42, 43, 44]","[13.39, 12.88, 12.15]",CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](CC[C@]23O)c2coc(=O)cc2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12,"[-3, -2, -1, 0]"
C08881,KEGG,"{u'e-': 468, u'H': 64, u'C': 42, u'O': 19}","InChI=1S/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,35?,36?,37?,38?,39-,40+,41+,42+/m1/s1",5,"[59, 60, 61, 62, 63, 64, 65]","[13.75, 13.15, 12.48, 11.94, 7.18, 0.27]",CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)C1OC1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C08882,KEGG,"{u'e-': 468, u'H': 64, u'C': 42, u'O': 19}","InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1",6,"[58, 59, 60, 61, 62, 63, 64]","[13.52, 13.05, 12.61, 12.23, 11.78, 7.18]",CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08883,KEGG,"{u'e-': 284, u'H': 38, u'C': 29, u'O': 9}","InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1",2,"[36, 37, 38, 39]","[8.67, 7.17, 0.27]",C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1,"[-2, -1, 0, 1]"
C08884,KEGG,"{u'e-': 304, u'H': 43, u'C': 30, u'O': 10}","InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1",2,"[41, 42, 43, 44]","[13.83, 13.1, 6.83]",CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)O[CH-]2)O[C@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C08885,KEGG,"{u'e-': 322, u'H': 52, u'C': 33, u'O': 9}","InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1",2,"[50, 51, 52]","[13.2, 12.21]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-2, -1, 0]"
C08886,KEGG,"{u'e-': 316, u'H': 54, u'C': 33, u'O': 8}","InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1",2,"[52, 53, 54]","[13.2, 12.21]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-2, -1, 0]"
C08887,KEGG,"{u'e-': 572, u'H': 82, u'C': 51, u'O': 23}","InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42?,43?,44+,45?,46?,47+,48-,49-,50-,51-/m0/s1",6,"[76, 77, 78, 79, 80, 81, 82]","[13.75, 13.31, 12.92, 12.54, 12.19, 11.75]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2,"[-6, -5, -4, -3, -2, -1, 0]"
C08888,KEGG,"{u'e-': 658, u'H': 92, u'C': 57, u'O': 28}","InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(44(72)46(32(19-61)80-53)81-50-42(70)38(66)34(62)22(2)75-50)83-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46?,47-,48?,49+,50?,51-,52?,53+,54-,55-,56-,57-/m0/s1",7,"[85, 86, 87, 88, 89, 90, 91, 92]","[13.95, 13.56, 13.09, 12.71, 12.4, 12.08, 11.67]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@@]21CC[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08889,KEGG,"{u'e-': 764, u'H': 106, u'C': 63, u'O': 35}","InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54?,55-,56+,57?,58+,59-,60+,61+,62+,63-/m1/s1",7,"[99, 100, 101, 102, 103, 104, 105, 106]","[13.67, 13.0, 12.65, 12.38, 12.12, 11.83, 11.42]",C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C8OC8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08890,KEGG,"{u'e-': 246, u'H': 44, u'C': 27, u'O': 5}","InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@H](C)CO2,[0]
C08891,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CCC(=C)CO2,[0]
C08892,KEGG,"{u'e-': 652, u'H': 94, u'C': 57, u'O': 27}","InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49?,50+,51-,52?,53-,54-,55-,56-,57+/m0/s1",7,"[87, 88, 89, 90, 91, 92, 93, 94]","[13.72, 13.17, 12.78, 12.48, 12.19, 11.89, 11.46]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)C6OC6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08893,KEGG,"{u'e-': 316, u'H': 52, u'C': 32, u'O': 9}","InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1",2,"[50, 51, 52]","[13.32, 12.24]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-2, -1, 0]"
C08894,KEGG,"{u'e-': 478, u'H': 72, u'C': 45, u'O': 17}","InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38?,39?,40?,41?,42-,43+,44+,45-/m1/s1",5,"[67, 68, 69, 70, 71, 72]","[13.59, 13.17, 12.8, 12.36, 11.88]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-5, -4, -3, -2, -1, 0]"
C08895,KEGG,"{u'e-': 574, u'H': 84, u'C': 51, u'O': 23}","InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43?,44?,45-,46?,47?,48-,49+,50+,51-/m1/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.95, 13.55, 13.06, 12.64, 12.3, 11.96, 11.51]",C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08896,KEGG,"{u'e-': 246, u'H': 44, u'C': 27, u'O': 5}","InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1",1,"[43, 44]",[13.6],C[C@H]1[C@H]2[C@@H](O[C@@]31CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C,"[-1, 0]"
C08897,KEGG,"{u'e-': 470, u'H': 72, u'C': 45, u'O': 16}","InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38?,39?,40?,41?,42-,43+,44+,45-/m1/s1",5,"[67, 68, 69, 70, 71, 72]","[13.61, 13.19, 12.81, 12.37, 11.88]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-5, -4, -3, -2, -1, 0]"
C08898,KEGG,"{u'e-': 228, u'H': 42, u'C': 27, u'O': 3}","InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,[0]
C08899,KEGG,"{u'e-': 238, u'H': 44, u'C': 27, u'O': 4}","InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1",1,"[43, 44]",[13.89],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-1, 0]"
C08900,KEGG,"{u'e-': 566, u'H': 82, u'C': 50, u'O': 23}","InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43?,44+,45-,46?,47+,48+,49+,50-/m1/s1",6,"[76, 77, 78, 79, 80, 81, 82]","[13.75, 13.33, 12.94, 12.56, 12.19, 11.76]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)C7OC7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-6, -5, -4, -3, -2, -1, 0]"
C08901,KEGG,"{u'e-': 478, u'H': 72, u'C': 45, u'O': 17}","InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39?,40?,41+,42-,43+,44+,45-/m1/s1",5,"[67, 68, 69, 70, 71, 72]","[13.61, 13.2, 12.82, 12.38, 11.88]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-5, -4, -3, -2, -1, 0]"
C08902,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]21CC[C@@H](C)CO2,[0]
C08904,KEGG,"{u'e-': 498, u'H': 76, u'C': 45, u'O': 19}","InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41?,42-,43+,44+,45-/m1/s1",6,"[70, 71, 72, 73, 74, 75, 76]","[13.79, 13.26, 12.82, 12.42, 12.04, 11.56]",C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08905,KEGG,"{u'e-': 480, u'H': 74, u'C': 45, u'O': 17}","InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39?,40-,41?,42+,43-,44-,45-/m1/s1",5,"[69, 70, 71, 72, 73, 74]","[13.53, 13.13, 12.73, 12.33, 11.86]",C[C@@H](C1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1,"[-5, -4, -3, -2, -1, 0]"
C08906,KEGG,"{u'e-': 566, u'H': 84, u'C': 51, u'O': 22}","InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43?,44?,45+,46?,47?,48+,49-,50-,51+/m0/s1",6,"[78, 79, 80, 81, 82, 83, 84]","[13.75, 13.31, 12.92, 12.54, 12.19, 11.75]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-6, -5, -4, -3, -2, -1, 0]"
C08907,KEGG,"{u'e-': 566, u'H': 84, u'C': 51, u'O': 22}","InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43?,44?,45-,46?,47?,48-,49+,50+,51-/m1/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.95, 13.55, 13.06, 12.64, 12.3, 11.96, 11.51]",C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08908,KEGG,"{u'e-': 574, u'H': 84, u'C': 51, u'O': 23}","InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44?,45-,46?,47+,48-,49+,50+,51-/m1/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.96, 13.56, 13.09, 12.65, 12.31, 11.96, 11.51]",C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08909,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,[0]
C08910,KEGG,"{u'e-': 564, u'H': 80, u'C': 50, u'O': 23}","InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42?,43?,44+,45?,46?,47-,48-,49-,50+/m0/s1",7,"[73, 74, 75, 76, 77, 78, 79, 80]","[13.98, 13.39, 12.98, 12.62, 12.29, 11.95, 11.5]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)C2OC2O[C@@H](C)[C@H](O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08911,KEGG,"{u'e-': 662, u'H': 96, u'C': 57, u'O': 28}","InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48?,49?,50+,51+,52?,53?,54+,55-,56-,57+/m0/s1",7,"[89, 90, 91, 92, 93, 94, 95, 96]","[13.72, 13.16, 12.77, 12.47, 12.2, 11.89, 11.46]",C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08912,KEGG,"{u'e-': 480, u'H': 74, u'C': 45, u'O': 17}","InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38?,39?,40?,41?,42+,43-,44-,45+/m0/s1",5,"[69, 70, 71, 72, 73, 74]","[13.59, 13.17, 12.8, 12.36, 11.88]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-5, -4, -3, -2, -1, 0]"
C08913,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,[0]
C08914,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,[0]
C08915,KEGG,"{u'e-': 644, u'H': 92, u'C': 56, u'O': 27}","InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48?,49+,50-,51+,52?,53+,54+,55+,56-/m1/s1",7,"[85, 86, 87, 88, 89, 90, 91, 92]","[13.96, 13.57, 13.12, 12.73, 12.41, 12.09, 11.68]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C3OC3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08916,KEGG,"{u'e-': 316, u'H': 52, u'C': 32, u'O': 9}","InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-/m1/s1",3,"[49, 50, 51, 52]","[13.58, 13.01, 12.2]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-3, -2, -1, 0]"
C08917,KEGG,"{u'e-': 566, u'H': 84, u'C': 51, u'O': 22}","InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43?,44?,45+,46?,47?,48+,49-,50-,51+/m0/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.95, 13.55, 13.06, 12.64, 12.3, 11.96, 11.51]",C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08918,KEGG,"{u'e-': 228, u'H': 42, u'C': 27, u'O': 3}","InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",0,[42],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@H](C)CO2,[0]
C08919,KEGG,"{u'e-': 392, u'H': 62, u'C': 39, u'O': 12}","InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34?,35?,36+,37-,38-,39+/m0/s1",3,"[59, 60, 61, 62]","[13.31, 12.72, 12.1]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-3, -2, -1, 0]"
C08920,KEGG,"{u'e-': 350, u'H': 53, u'C': 36, u'O': 10}","InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20?,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1",2,"[51, 52, 53, 54]","[13.2, 12.21, 4.28]",C[C@@H](C1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)C(=O)[O-])[C@@H]1CC=C(C)C(=O)O1,"[-3, -2, -1, 0]"
C08921,KEGG,"{u'e-': 608, u'H': 85, u'C': 55, u'O': 24}","InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40?,41?,42-,43-,44-,47?,48?,49+,51-,52+,53+,54+,55-/m0/s1",5,"[80, 81, 82, 83, 84, 85, 86]","[13.97, 13.35, 12.89, 12.41, 11.9, 3.35]",C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C08922,KEGG,"{u'e-': 360, u'H': 60, u'C': 38, u'O': 8, u'N': 1}","InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1",1,"[59, 60, 61, 62, 63]","[12.9, 5.92, 4.71, 1.81]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)[O-])C1(C)C,"[-2, -1, 0, 1, 2]"
C08923,KEGG,"{u'e-': 510, u'H': 78, u'C': 48, u'O': 18}","InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1",6,"[72, 73, 74, 75, 76, 77, 78]","[13.65, 13.25, 12.9, 12.54, 12.19, 11.75]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08924,KEGG,"{u'e-': 426, u'H': 68, u'C': 41, u'O': 14}","InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30?,31-,32-,33?,34-,37+,38-,39+,40-,41+/m0/s1",4,"[64, 65, 66, 67, 68]","[13.9, 13.28, 12.75, 12.11]",CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C,"[-4, -3, -2, -1, 0]"
C08925,KEGG,"{u'e-': 504, u'H': 78, u'C': 47, u'O': 18}","InChI=1S/C47H78O18/c1-20-28(51)31(54)33(56)38(60-20)64-35-29(52)22(50)18-59-40(35)63-26-10-12-47-19-46(47)14-13-43(6)36(45(8)11-9-27(65-45)42(4,5)58)21(49)16-44(43,7)25(46)15-23(37(47)41(26,2)3)61-39-34(57)32(55)30(53)24(17-48)62-39/h20-40,48-58H,9-19H2,1-8H3/t20-,21-,22+,23?,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35?,36-,37-,38?,39?,40-,43+,44-,45+,46-,47+/m0/s1",5,"[73, 74, 75, 76, 77, 78]","[13.55, 13.14, 12.76, 12.34, 11.87]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@@]53CC[C@]3(C)[C@H]([C@@H](O)C[C@@]3(C)[C@@H]5CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08926,KEGG,"{u'e-': 588, u'H': 83, u'C': 55, u'O': 21, u'N': 1}","InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44?,46+,47?,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1",5,"[78, 79, 80, 81, 82, 83, 84]","[13.59, 13.17, 12.79, 12.36, 11.87, 2.13]",CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O,"[-5, -4, -3, -2, -1, 0, 1]"
C08927,KEGG,"{u'e-': 564, u'H': 80, u'C': 54, u'O': 20}","InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43?,45+,46?,47+,49+,50+,51+,52-,53+,54-/m1/s1",5,"[75, 76, 77, 78, 79, 80]","[13.57, 13.16, 12.79, 12.36, 11.87]",CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@@]32[C@@H]2C[C@@](C)(C=O)[C@H](C[C@]2(C)[C@@H](O)C[C@@]13C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08928,KEGG,"{u'e-': 304, u'H': 28, u'C': 34, u'O': 9}","InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1",7,"[21, 22, 23, 24, 25, 26, 27, 28]","[10.78, 10.19, 9.76, 9.33, 8.93, 8.45, 7.74]",CC1=C[C@H]([C@H]([C@@H](C1)c1c(O)cc(O)cc1)C(=O)c1c(O)cc(O)cc1)c1c(O)cc(cc1O)c1cc2ccc(O)cc2o1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08929,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3",1,"[13, 14]",[7.65],COc1c(OC)c(O)c(OC)c2c1oc1c2cccc1,"[-1, 0]"
C08930,KEGG,"{u'e-': 438, u'H': 64, u'C': 42, u'O': 15}","InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32?,34?,35+,37+,38+,39-,40+,41+,42+/m0/s1",3,"[61, 62, 63, 64, 65, 66]","[13.3, 12.73, 12.1, 4.64, 3.34]",C[C@]12CC[C@](C)(C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)C5OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C08931,KEGG,"{u'e-': 270, u'H': 50, u'C': 30, u'O': 5}","InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1",1,"[49, 50]",[13.32],CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,"[-1, 0]"
C08932,KEGG,"{u'e-': 440, u'H': 67, u'C': 42, u'O': 15}","InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34?,35-,38-,39-,40+,41+,42-/m0/s1",4,"[63, 64, 65, 66, 67, 68]","[13.72, 13.14, 12.48, 11.94, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)C(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C08933,KEGG,"{u'e-': 616, u'H': 85, u'C': 55, u'O': 25}","InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41?,42?,43?,44+,46?,47?,48?,49-,52+,53-,54-,55+/m1/s1",5,"[80, 81, 82, 83, 84, 85, 86]","[13.74, 13.22, 12.81, 12.38, 11.9, 3.3]",CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H](C(OC5O[C@H](CO)[C@H](O)[C@H](O)C5OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(=O)[O-])C(C)(C)[C@@H]3CC[C@@]12C,"[-6, -5, -4, -3, -2, -1, 0]"
C08934,KEGG,"{u'e-': 594, u'H': 83, u'C': 53, u'O': 24}","InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41?,42?,44?,45?,46+,47-,50+,51-,52-,53+/m1/s1",5,"[78, 79, 80, 81, 82, 83, 84]","[13.76, 13.28, 12.86, 12.4, 11.91, 3.28]",CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)C7OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@]2(O)C1,"[-6, -5, -4, -3, -2, -1, 0]"
C08935,KEGG,"{u'e-': 364, u'H': 54, u'C': 37, u'O': 11}","InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1",3,"[51, 52, 53, 54]","[13.41, 12.27, 11.07]",C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(=O)C)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C,"[-3, -2, -1, 0]"
C08936,KEGG,"{u'e-': 508, u'H': 76, u'C': 48, u'O': 18}","InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37?,38+,39-,40?,41-,42-,44-,45+,46-,47-,48-/m0/s1",4,"[72, 73, 74, 75, 76]","[13.55, 13.14, 12.67, 12.09]",CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]5[C@]6(C[C@@]43CO6)O[C@H](C[C@]5(C)O)C=C(C)C)C2(C)C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1OC[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08937,KEGG,"{u'e-': 530, u'H': 78, u'C': 50, u'O': 19}","InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1",4,"[74, 75, 76, 77, 78]","[13.6, 13.12, 12.51, 11.97]",CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@@H]2OC(=O)C)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08938,KEGG,"{u'e-': 658, u'H': 94, u'C': 58, u'O': 27}","InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45?,46?,47?,48+,49?,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1",7,"[87, 88, 89, 90, 91, 92, 93, 94]","[13.98, 13.62, 13.23, 12.88, 12.53, 12.18, 11.75]",C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C8OC8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)C7OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08939,KEGG,"{u'e-': 506, u'H': 80, u'C': 47, u'O': 18}","InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30?,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1",6,"[74, 75, 76, 77, 78, 79, 80]","[13.96, 13.45, 13.03, 12.59, 12.21, 11.76]",C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08940,KEGG,"{u'e-': 470, u'H': 71, u'C': 45, u'O': 16}","InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34?,35?,36?,37-,38?,42-,43+,44+,45+/m0/s1",4,"[67, 68, 69, 70, 71, 72]","[13.49, 13.02, 12.6, 12.06, 4.61]",CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)C6OC6OC[C@H](O)[C@H](O)C6OC6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C08941,KEGG,"{u'e-': 438, u'H': 65, u'C': 42, u'O': 15}","InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,38+,39+,40+,41-,42-/m0/s1",4,"[61, 62, 63, 64, 65, 66]","[13.47, 12.98, 12.43, 11.9, 4.29]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)[O-])[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08942,KEGG,"{u'e-': 260, u'H': 47, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1",0,"[47, 48]",[4.61],CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-1, 0]"
C08943,KEGG,"{u'e-': 406, u'H': 63, u'C': 41, u'O': 12}","InChI=1S/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,29+,30-,31+,32?,33?,34-,38-,39+,40+,41-/m0/s1",3,"[60, 61, 62, 63, 64]","[13.28, 12.62, 12.04, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)C6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C08944,KEGG,"{u'e-': 514, u'H': 82, u'C': 48, u'O': 18}","InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25?,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39?,40-,41?,42-,43?,45+,46+,47+,48-/m0/s1",5,"[77, 78, 79, 80, 81, 82]","[13.51, 13.11, 12.72, 12.32, 11.85]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)OC2OC2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08945,KEGG,"{u'e-': 436, u'H': 72, u'C': 42, u'O': 14}","InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23?,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34?,35-,36?,37?,39+,40+,41+,42-/m0/s1",4,"[68, 69, 70, 71, 72]","[13.88, 13.25, 12.7, 12.09]",CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(C[C@@]21C)OC1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C,"[-4, -3, -2, -1, 0]"
C08946,KEGG,"{u'e-': 436, u'H': 72, u'C': 42, u'O': 14}","InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23?,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36?,37-,39+,40+,41+,42-/m0/s1",4,"[68, 69, 70, 71, 72]","[13.45, 12.98, 12.43, 11.91]",CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(C[C@@]21C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C,"[-4, -3, -2, -1, 0]"
C08947,KEGG,"{u'e-': 436, u'H': 65, u'C': 43, u'O': 14}","InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1",3,"[62, 63, 64, 65, 66]","[13.65, 13.09, 12.2, 3.52]",C/C=C(\C)/C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C,"[-4, -3, -2, -1, 0]"
C08948,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3",1,"[13, 14]",[7.38],COc1c(O)c(OC)c(OC)c2c1oc1c2cccc1,"[-1, 0]"
C08949,KEGG,"{u'e-': 504, u'H': 78, u'C': 47, u'O': 18}","InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39?,40-,41?,42+,44-,45-,46-,47-/m1/s1",5,"[73, 74, 75, 76, 77, 78]","[13.53, 13.12, 12.75, 12.34, 11.86]",CC(=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C,"[-5, -4, -3, -2, -1, 0]"
C08950,KEGG,"{u'e-': 258, u'H': 45, u'C': 30, u'O': 4}","InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1",0,"[45, 46]",[4.74],CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-1, 0]"
C08951,KEGG,"{u'e-': 228, u'H': 28, u'C': 24, u'O': 7}","InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3",4,"[24, 25, 26, 27, 28]","[9.89, 9.16, 8.23, 7.24]",CCC(C)C(=O)c1c(O)c(C)c(O)c2c1oc1c2c(O)c(C)c(O)c1C(=O)CC(C)C,"[-4, -3, -2, -1, 0]"
C08952,KEGG,"{u'e-': 428, u'H': 62, u'C': 42, u'O': 14}","InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1",4,"[58, 59, 60, 61, 62, 63, 64]","[13.57, 13.06, 12.49, 11.96, 4.76, 3.4]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)[O-])[C@]3(C)C=O)O[C@@H]([C@H]2O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08953,KEGG,"{u'e-': 330, u'H': 55, u'C': 35, u'O': 8}","InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1",2,"[53, 54, 55, 56]","[13.39, 12.25, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-3, -2, -1, 0]"
C08954,KEGG,"{u'e-': 408, u'H': 65, u'C': 41, u'O': 12}","InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32?,33?,34-,37-,38-,39+,40+,41-/m0/s1",3,"[62, 63, 64, 65, 66]","[13.36, 12.79, 12.13, 4.74]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)[O-])[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08955,KEGG,"{u'e-': 400, u'H': 65, u'C': 41, u'O': 11}","InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32?,33?,34-,38-,39+,40+,41-/m0/s1",3,"[62, 63, 64, 65, 66]","[13.37, 12.79, 12.13, 4.74]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)[O-])C2(C)C)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08956,KEGG,"{u'e-': 572, u'H': 85, u'C': 53, u'O': 21}","InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41?,42?,43-,44?,45-,46?,50-,51+,52+,53+/m0/s1",6,"[79, 80, 81, 82, 83, 84, 85, 86]","[13.93, 13.5, 12.84, 12.46, 12.12, 11.7, 4.61]",C[C@@H]1OC(OC2[C@@H](O)[C@H](C)OC(OC3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)[O-])C4(C)C)O[C@@H]3CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08957,KEGG,"{u'e-': 320, u'H': 53, u'C': 35, u'O': 7}","InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1",2,"[51, 52, 53, 54]","[13.83, 12.28, 4.66]",C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)[O-],"[-3, -2, -1, 0]"
C08958,KEGG,"{u'e-': 510, u'H': 77, u'C': 48, u'O': 18}","InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37?,38+,39?,40-,41-,45-,46+,47+,48-/m0/s1",5,"[72, 73, 74, 75, 76, 77, 78]","[13.52, 13.05, 12.61, 12.23, 11.78, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)C(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C08959,KEGG,"{u'e-': 532, u'H': 74, u'C': 48, u'O': 21}","InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1",5,"[69, 70, 71, 72, 73, 74, 75, 76]","[13.73, 13.18, 12.66, 12.26, 11.8, 4.84, 4.03]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)[O-])[C@@H]2C1)C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08960,KEGG,"{u'e-': 556, u'H': 81, u'C': 51, u'O': 21}","InChI=1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39?,40?,41?,42-,43-,44?,48-,49+,50+,51+/m0/s1",6,"[75, 76, 77, 78, 79, 80, 81, 82]","[13.78, 13.37, 13.04, 12.72, 12.35, 11.88, 4.61]",CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)C6OC6OC[C@H](O)[C@H](O)C6OC6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08961,KEGG,"{u'e-': 506, u'H': 80, u'C': 47, u'O': 18}","InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25?,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38?,39-,40?,41-,42?,44+,45+,46+,47-/m0/s1",5,"[75, 76, 77, 78, 79, 80]","[13.56, 13.15, 12.74, 12.33, 11.86]",CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(C[C@@]21C)OC1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1OC[C@@H](O)[C@H](O)[C@H]1O)C,"[-5, -4, -3, -2, -1, 0]"
C08962,KEGG,"{u'e-': 508, u'H': 75, u'C': 48, u'O': 18}","InChI=1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36?,37-,39?,40-,41+,45-,46+,47+,48-/m0/s1",5,"[70, 71, 72, 73, 74, 75, 76]","[13.92, 13.48, 12.7, 12.26, 11.8, 3.55]",C[C@@H]1OC(OC2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]2C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08963,KEGG,"{u'e-': 510, u'H': 77, u'C': 48, u'O': 18}","InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37?,38?,39?,40?,41-,45-,46+,47+,48-/m0/s1",5,"[72, 73, 74, 75, 76, 77, 78]","[13.59, 13.17, 12.79, 12.36, 11.87, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)C(OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)C6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C08964,KEGG,"{u'e-': 344, u'H': 54, u'C': 36, u'O': 9}","InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1",2,"[52, 53, 54, 55, 56]","[13.28, 12.23, 4.77, 3.56]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C08965,KEGG,"{u'e-': 242, u'H': 43, u'C': 29, u'O': 3}","InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1",0,"[43, 44]",[4.63],C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(=O)[O-],"[-1, 0]"
C08966,KEGG,"{u'e-': 404, u'H': 58, u'C': 40, u'O': 13}","InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30?,32?,33+,36+,37-,38+,39+,40+/m0/s1",3,"[55, 56, 57, 58, 59, 60]","[13.43, 12.78, 12.13, 4.66, 3.44]",C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)C6OC6OC[C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C08967,KEGG,"{u'e-': 742, u'H': 103, u'C': 65, u'O': 31}","InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51?,52?,54+,55?,56?,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1",6,"[97, 98, 99, 100, 101, 102, 103, 104]","[13.56, 13.09, 12.74, 12.44, 12.13, 11.72, 3.35]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)C(OC4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(=O)[O-])O[C@@H]3CO)C(OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08968,KEGG,"{u'e-': 360, u'H': 55, u'C': 36, u'O': 11}","InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1",2,"[53, 54, 55, 56]","[13.33, 12.24, 4.52]",COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-3, -2, -1, 0]"
C08969,KEGG,"{u'e-': 418, u'H': 68, u'C': 41, u'O': 13}","InChI=1S/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3/t19-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,38-,39+,40-,41-/m0/s1",5,"[63, 64, 65, 66, 67, 68]","[13.95, 13.53, 13.1, 12.48, 11.94]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)C[C@H](O)[C@@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08970,KEGG,"{u'e-': 596, u'H': 87, u'C': 54, u'O': 23}","InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1",5,"[82, 83, 84, 85, 86, 87, 88]","[13.76, 13.28, 12.86, 12.4, 11.91, 3.28]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08971,KEGG,"{u'e-': 264, u'H': 43, u'C': 30, u'O': 5}","InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1",0,"[43, 44]",[4.48],CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(=O)[O-],"[-1, 0]"
C08972,KEGG,"{u'e-': 266, u'H': 45, u'C': 30, u'O': 5}","InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1",0,"[45, 46]",[4.61],CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-1, 0]"
C08973,KEGG,"{u'e-': 636, u'H': 87, u'C': 54, u'S': 1, u'O': 26}","InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43?,44+,45?,46-,47+,51-,52+,53+,54-/m0/s1",6,"[81, 82, 83, 84, 85, 86, 87]","[13.95, 13.55, 13.04, 12.59, 12.21, 11.77]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2OC2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1]"
C08974,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3",2,"[12, 13, 14]","[9.26, 8.36]",COc1cc(O)c(cc1)c1cc2cc(O)c(OC)cc2o1,"[-2, -1, 0]"
C08975,KEGG,"{u'e-': 424, u'H': 68, u'C': 42, u'O': 13}","InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1",4,"[64, 65, 66, 67, 68]","[13.49, 13.01, 12.47, 11.95]",C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08976,KEGG,"{u'e-': 502, u'H': 78, u'C': 48, u'O': 17}","InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39?,40+,41?,42-,45-,46+,47+,48+/m0/s1",6,"[72, 73, 74, 75, 76, 77, 78]","[13.95, 13.44, 13.03, 12.59, 12.21, 11.76]",C[C@@H]1OC(OC2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=CC4=C6CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08977,KEGG,"{u'e-': 1052, u'H': 137, u'C': 87, u'O': 49}","InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10,27-30,32-69,71-80,88-90,92-113H,11-26H2,1-9H3,(H,114,115)/t28-,29-,30+,32-,33-,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62?,63-,64?,65+,66?,67+,68?,69-,71?,72-,73?,74?,75?,76-,77-,78+,79-,80?,83-,84+,85+,86+,87-/m0/s1",6,"[131, 132, 133, 134, 135, 136, 137, 138]","[13.14, 12.76, 12.49, 12.24, 11.97, 11.59, 3.33]",C[C@@H]1OC(OC2[C@H](O[C@@H]3OCC(OC4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)C3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(OC5O[C@@H](C)C(OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)C=O)O[C@@H]2C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08978,KEGG,"{u'e-': 780, u'H': 103, u'C': 70, u'O': 32}","InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39?,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54?,55-,56+,57-,58?,59-,60?,61-,62-,66+,67+,68-,69-,70-/m0/s1",6,"[97, 98, 99, 100, 101, 102, 103, 104]","[13.71, 13.14, 12.74, 12.42, 12.11, 11.7, 4.17]",COc1c(OC)cc(C=CC(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)[O-])[C@H](O[C@@H]3O[C@@H](C)C(OC4OCC(OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08979,KEGG,"{u'e-': 116, u'H': 14, u'C': 13, u'O': 3}","InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1",1,"[13, 14]",[13.03],CC(=C)[C@@H]1Oc2c(cc(cc2)C(=O)C)[C@H]1O,"[-1, 0]"
C08980,KEGG,"{u'e-': 254, u'H': 50, u'C': 30, u'O': 3}","InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1",0,[50],[],CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C08981,KEGG,"{u'e-': 160, u'H': 20, u'C': 18, u'O': 4}","InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1",0,[20],[],C/C=C(/C)\C(=O)O[C@H]1[C@@H](Oc2c1cc(cc2)C(=O)C)C(=C)C,[0]
C08982,KEGG,"{u'e-': 682, u'H': 95, u'C': 59, u'O': 29}","InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44?,45?,46-,47+,49-,50-,51?,52?,53+,55+,56-,57+,58+,59+/m0/s1",5,"[90, 91, 92, 93, 94, 95, 96]","[13.31, 12.89, 12.56, 12.23, 11.81, 3.32]",CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)C6OC6O[C@H](CO)[C@H](O)[C@H](O)C6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C08983,KEGG,"{u'e-': 510, u'H': 77, u'C': 48, u'O': 18}","InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37?,38?,40?,41?,42+,44+,45-,46+,47+,48+/m0/s1",4,"[73, 74, 75, 76, 77, 78]","[13.66, 13.03, 12.58, 12.05, 3.32]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](CO)OC2OC2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08984,KEGG,"{u'e-': 430, u'H': 64, u'C': 42, u'O': 14}","InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1",4,"[60, 61, 62, 63, 64, 65, 66]","[13.55, 13.03, 12.48, 11.95, 4.77, 3.42]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C08985,KEGG,"{u'e-': 434, u'H': 70, u'C': 42, u'O': 14}","InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1",4,"[66, 67, 68, 69, 70]","[13.45, 12.98, 12.43, 11.91]",C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C08986,KEGG,"{u'e-': 662, u'H': 91, u'C': 59, u'O': 27}","InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45?,46-,47-,50?,51-,52?,53+,55-,56-,57+,58+,59-/m0/s1",5,"[86, 87, 88, 89, 90, 91, 92]","[13.77, 13.28, 12.87, 12.41, 11.91, 3.3]",C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C6OC6OC[C@H](O)[C@H](O)C6OC6OC[C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C08987,KEGG,"{u'e-': 708, u'H': 98, u'C': 63, u'O': 29}","InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47?,48?,49?,50-,51?,52?,53?,54-,55-,58-,59-,60-,61+,62+,63?/m0/s1",6,"[92, 93, 94, 95, 96, 97, 98]","[13.63, 13.18, 12.82, 12.49, 12.17, 11.75]",C[C@@H]1OC2OC3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)C34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)C7OC7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1C(OC1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4,"[-6, -5, -4, -3, -2, -1, 0]"
C08988,KEGG,"{u'e-': 252, u'H': 47, u'C': 30, u'O': 3}","InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1",0,"[47, 48]",[4.74],C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)[O-],"[-1, 0]"
C08989,KEGG,"{u'e-': 666, u'H': 96, u'C': 59, u'O': 27}","InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44?,45-,46+,47-,48?,49-,50-,51-,52-,55-,56-,57+,58+,59?/m0/s1",7,"[89, 90, 91, 92, 93, 94, 95, 96]","[13.95, 13.56, 13.1, 12.71, 12.4, 12.08, 11.67]",C[C@@H]1O[C@@H](O[C@H]2[C@H](O)COC(OC3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)C45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C08990,KEGG,"{u'e-': 446, u'H': 67, u'C': 43, u'O': 15}","InChI=1S/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,39-,40-,41+,42+,43-/m0/s1",4,"[63, 64, 65, 66, 67, 68]","[13.8, 13.16, 12.49, 11.94, 4.52]",COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C08991,KEGG,"{u'e-': 530, u'H': 80, u'C': 51, u'O': 18}","InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30?,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44?,45?,47-,48+,49-,50-,51-/m0/s1",5,"[75, 76, 77, 78, 79, 80]","[13.99, 13.41, 12.96, 12.44, 11.92]",C[C@@H]1OC(OC2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)OC4O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C=C(C)C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C08992,KEGG,"{u'e-': 108, u'H': 14, u'C': 13, u'O': 2}","InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1",0,[14],[],CC(=C)[C@H]1Cc2c(O1)ccc(c2)C(=O)C,[0]
C08993,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3",1,"[13, 14]",[9.02],COc1ccc2cc(oc2c1)c1c(OC)cc(O)cc1,"[-1, 0]"
C08994,KEGG,"{u'e-': 208, u'H': 21, u'C': 19, u'O': 9}","InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1",2,"[19, 20, 21, 22]","[13.44, 12.56, 6.2]",CC(=O)Cc1cc(=O)c2c(o1)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c([O-])cc2C,"[-3, -2, -1, 0]"
C08995,KEGG,"{u'e-': 290, u'H': 23, u'C': 31, u'O': 10}","InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3",2,"[21, 22, 23, 24]","[8.84, 7.03, 6.42]",COc1cc(=O)c2c([O-])c3c(O)cc(C)oc3c(c2c1)c1c(OC)cc2cc3oc(C)cc(O)c3c(=O)c2c1OC,"[-3, -2, -1, 0]"
C08996,KEGG,"{u'e-': 186, u'H': 18, u'C': 16, u'O': 9}","InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1",3,"[15, 16, 17, 18, 19]","[13.48, 12.59, 7.77, 6.16]",Cc1cc(O)c2c(=O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,"[-3, -2, -1, 0, 1]"
C08997,KEGG,"{u'e-': 250, u'H': 29, u'C': 26, u'O': 8}","InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3",4,"[25, 26, 27, 28, 29]","[11.8, 9.86, 7.76, 7.07]",CCCC(=O)c1c2OC(C)(C)C=Cc2c([O-])c(Cc2c(OC)c(C)c(O)c(C(=O)C)c2O)c1O,"[-5, -4, -3, -2, -1]"
C08998,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3",1,"[29, 30]",[9.47],CCCCCc1cc(O)c2C=CC(C)(CCC=C(C)C)Oc2c1,"[-1, 0]"
C08999,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3",3,"[8, 9, 10, 11]","[9.62, 8.57, 7.03]",COc1c([O-])c2c(O)cc(Oc3ccc(O)cc3)oc2cc1=O,"[-4, -3, -2, -1]"
C09000,KEGG,"{u'e-': 162, u'H': 18, u'C': 16, u'O': 6}","InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1",1,"[17, 18]",[13.5],COc1c2C[C@H](Oc2cc2c1c(=O)cc(CO)o2)C(C)(C)O,"[-1, 0]"
C09001,KEGG,"{u'e-': 92, u'H': 6, u'C': 9, u'O': 4}","InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H",1,"[5, 6, 7]","[8.21, 6.6]",Oc1cc(=O)c2c(O)ccoc2c1,"[-1, 0, 1]"
C09002,KEGG,"{u'e-': 174, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3",1,"[21, 22]",[7.26],CC(=CCc1c2oc(C)cc(O)c2c(=O)c2c1OC(C)(C)C=C2)C,"[-1, 0]"
C09003,KEGG,"{u'e-': 146, u'H': 19, u'C': 17, u'O': 3}","InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)",0,"[19, 20]",[4.27],CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)[O-])C,"[-1, 0]"
C09004,KEGG,"{u'e-': 250, u'H': 29, u'C': 26, u'O': 8}","InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-30,32-33H,7-8,11H2,1-6H3",2,"[27, 28, 29, 30, 31]","[9.89, 7.69, 5.53, 3.11]",CCC(=O)C1=C(O)C(C)(C)C(=O)C(=C1[O-])Cc1c(O)c(C(=O)CC)c2OC(C)(C)C=Cc2c1O,"[-3, -2, -1, 0, 1]"
C09005,KEGG,"{u'e-': 124, u'H': 16, u'C': 14, u'O': 3}","InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3",0,[16],[],COc1c(cc2C=CC(C)(C)Oc2c1)C(=O)C,[0]
C09006,KEGG,"{u'e-': 116, u'H': 14, u'C': 13, u'O': 3}","InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3",1,"[13, 14]",[9.15],CC(=O)c1c(O)cc2OC(C)(C)C=Cc2c1,"[-1, 0]"
C09007,KEGG,"{u'e-': 132, u'H': 14, u'C': 17, u'O': 2}","InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2",0,[14],[],O=c1cc(CCc2ccccc2)oc2ccccc12,[0]
C09008,KEGG,"{u'e-': 136, u'H': 8, u'C': 16, u'O': 4}",InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H,0,[8],[],O=c1oc2ccccc2c2c1c(=O)c1ccccc1o2,[0]
C09009,KEGG,"{u'e-': 250, u'H': 29, u'C': 26, u'O': 8}","InChI=1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3",4,"[25, 26, 27, 28, 29]","[11.84, 9.85, 7.76, 7.07]",COc1c(Cc2c(O)c(C(=O)C(C)C)c3OC(C)(C)C=Cc3c2[O-])c(O)c(C(=O)C)c(O)c1C,"[-5, -4, -3, -2, -1]"
C09010,KEGG,"{u'e-': 136, u'H': 12, u'C': 14, u'O': 5}","InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",0,[12],[],COc1c2occc2c(OC)c2c1oc(C)cc2=O,[0]
C09011,KEGG,"{u'e-': 214, u'H': 20, u'C': 19, u'O': 10}","InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1",3,"[17, 18, 19, 20]","[13.42, 12.88, 12.15]",COc1c2ccoc2cc2c1c(=O)cc(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)o2,"[-3, -2, -1, 0]"
C09012,KEGG,"{u'e-': 108, u'H': 10, u'C': 11, u'O': 4}","InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3",1,"[9, 10, 11]","[8.18, 6.58]",CCc1coc2cc(O)cc(=O)c2c1O,"[-1, 0, 1]"
C09013,KEGG,"{u'e-': 234, u'H': 25, u'C': 24, u'O': 8}","InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3",4,"[21, 22, 23, 24, 25]","[11.8, 9.87, 7.76, 7.08]",COc1c(Cc2c(O)c(C(=O)C)c3OC(C)(C)C=Cc3c2[O-])c(O)c(C(=O)C)c(O)c1C,"[-5, -4, -3, -2, -1]"
C09014,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3",0,[16],[],COc1c2c(=O)cc(C)oc2c2C=CC(C)(C)Oc2c1,[0]
C09015,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-9(16)11-8-10-6-7-15(2,3)19-12(10)14(18-5)13(11)17-4/h6-8H,1-5H3",0,[18],[],COc1c(cc2C=CC(C)(C)Oc2c1OC)C(=O)C,[0]
C09016,KEGG,"{u'e-': 154, u'H': 18, u'C': 16, u'O': 5}","InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1",0,[18],[],COc1c2C[C@H](Oc2cc2c1c(=O)cc(C)o2)C(C)(C)O,[0]
C09017,KEGG,"{u'e-': 102, u'H': 14, u'C': 12, u'O': 2}","InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3",0,[14],[],COc1cc2c(cc1)C=CC(C)(C)O2,[0]
C09018,KEGG,"{u'e-': 118, u'H': 16, u'C': 13, u'O': 3}","InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3",0,[16],[],COc1c(OC)cc2C=CC(C)(C)Oc2c1,[0]
C09019,KEGG,"{u'e-': 182, u'H': 27, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1",1,"[26, 27]",[7.81],CC(=O)N1[C@@H]2CC[C@]34CCO[C@]53[NH+](CC[C@@]25c2ccccc12)CCC4,"[0, 1]"
C09020,KEGG,"{u'e-': 222, u'H': 19, u'C': 22, u'O': 7, u'N': 2}","InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1",2,"[17, 18, 19, 20, 21]","[12.04, 9.44, 6.01, 1.47]",COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c1n([C@@H]2C)c1c3cc(O)cc1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C09021,KEGG,"{u'e-': 174, u'H': 25, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-/m1/s1",2,"[23, 24, 25]","[13.41, 7.02]",CC=C1C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@H]2CO,"[-1, 0, 1]"
C09022,KEGG,"{u'e-': 166, u'H': 25, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14?,16-,18+,19+/m1/s1",0,"[25, 26]",[6.93],C/C=C\1/C[NH+]2[C@H]3Cc4c([C@@H]2CC1[C@H]3CO)n(C)c1ccccc41,"[1, 2]"
C09023,KEGG,"{u'e-': 128, u'H': 19, u'C': 16, u'N': 2}","InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1",1,"[18, 19]",[8.4],C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C,"[0, 1]"
C09024,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1",1,"[24, 25]",[7.6],COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[0, 1]"
C09025,KEGG,"{u'e-': 172, u'H': 23, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1",2,"[21, 22, 23]","[13.86, 9.33]",COC(=O)C1[C@H]2C[C@@H]3[NH+](CC[C@@]43C1=Nc1ccccc41)C/C/2=C/C,"[-1, 0, 1]"
C09026,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15?,17-,18-,21-/m0/s1",0,"[24, 25]",[6.24],COC(=O)[C@]1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3CC1/C(=C\C)/CN23,"[0, 1]"
C09027,KEGG,"{u'e-': 204, u'H': 27, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18+,20+,21?,22-/m1/s1",2,"[25, 26, 27]","[10.11, 7.06]",COC(=O)[C@]12CO[C@]34[C@@H]5C[C@@H]1/C(=C\C)/C[NH+]5CCC23c1c(ccc(O)c1)N4C,"[-1, 0, 1]"
C09028,KEGG,"{u'e-': 184, u'H': 20, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1",0,"[20, 21]",[3.41],COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12,"[0, 1]"
C09029,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3",1,"[13, 14]",[7.6],CC1(C)Oc2cc(=O)c3c(O)cc(CO)oc3c2C=C1,"[-1, 0]"
C09030,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3",2,"[12, 13, 14]","[12.84, 7.29]",Cc1cc(O)c2c(=O)c3c(OCC(O)(CO)C=C3)cc2o1,"[-2, -1, 0]"
C09031,KEGG,"{u'e-': 174, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3",1,"[21, 22]",[13.86],CC(=CCc1c2OC(C)(C)C=Cc2cc2c1oc(CO)cc2=O)C,"[-1, 0]"
C09032,KEGG,"{u'e-': 164, u'H': 15, u'C': 20, u'O': 1, u'N': 3}","InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2",1,"[14, 15, 16]","[13.77, 3.72]",C=Cc1cncc2c1cc1n(CCc3c1[nH]c1ccccc31)c2=O,"[-1, 0, 1]"
C09033,KEGG,"{u'e-': 160, u'H': 25, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1",1,"[24, 25]",[7.37],OC[C@H](C=C)[C@H]1CC[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C1,"[0, 1]"
C09034,KEGG,"{u'e-': 194, u'H': 23, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/t15-,19-,20-,21-/m0/s1",1,"[22, 23]",[9.08],COC(=O)C1C[C@]23CC(=O)O[C@H]2CC[NH+]2CC[C@@]4([C@H]32)C1=Nc1ccccc41,"[0, 1]"
C09035,KEGG,"{u'e-': 180, u'H': 25, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1",1,"[24, 25]",[7.23],CC[C@@]12CCC[NH+]3CCc4c([C@H]13)n(c1ccccc41)C(=C2)C(=O)OC,"[0, 1]"
C09036,KEGG,"{u'e-': 142, u'H': 21, u'C': 18, u'N': 2}","InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m1/s1",1,"[20, 21]",[7.93],C/C=C\1/C[NH+]2CC[C@@H]1C(=C)c1c(C2)c2ccccc2[nH]1,"[0, 1]"
C09037,KEGG,"{u'e-': 204, u'H': 27, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1",1,"[26, 27]",[7.59],COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12,"[0, 1]"
C09038,KEGG,"{u'e-': 230, u'H': 33, u'C': 24, u'O': 5, u'N': 2}","InChI=1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1",2,"[31, 32, 33]","[9.16, 7.08]",CCC(=O)N1[C@@H]2CC[C@]34CCO[C@]53[NH+](CC[C@@]25c2cc(OC)c(OC)c(O)c12)CCC4,"[-1, 0, 1]"
C09039,KEGG,"{u'e-': 198, u'H': 27, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3+/t15-,17+,19+,20+,21?/m1/s1",2,"[25, 26, 27, 28]","[11.72, 8.49, 0.04]",COC(=O)[C@]1(CO)[C@@H]2C[C@H]([NH2+]C/C/2=C\C)C23Nc4ccccc4[C@@]12CCO3,"[-1, 0, 1, 2]"
C09040,KEGG,"{u'e-': 196, u'H': 27, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/t16-,19-,20+,21+,22+/m0/s1",1,"[26, 27]",[9.85],COC(=O)[C@@H]1C[C@]23CCC[NH+]4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3,"[0, 1]"
C09041,KEGG,"{u'e-': 182, u'H': 27, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/b15-4+/t14-,18-,20-,21-/m1/s1",1,"[26, 27]",[9.04],COc1cccc2c1N([C@@H]1C[C@H]3CC[NH+]4CC[C@@]21[C@H]4/C/3=C/C)C(=O)C,"[0, 1]"
C09042,KEGG,"{u'e-': 192, u'H': 31, u'C': 22, u'O': 2, u'N': 2}","InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",1,"[30, 31]",[9.86],CC[C@@]12CCC[NH+]3CC[C@@]4([C@@H](CC1)N(C(=O)C)c1c4cccc1OC)[C@@H]23,"[0, 1]"
C09043,KEGG,"{u'e-': 268, u'H': 44, u'C': 33, u'N': 4}","InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1",2,"[42, 43, 44]","[9.53, 8.08]",C[NH+](C)CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CC[NH+]3C,"[0, 1, 2]"
C09044,KEGG,"{u'e-': 150, u'H': 13, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3",1,"[12, 13, 14]","[9.32, 6.84]",COc1cc(O)c2c([O-])c3c(=O)cc(C)oc3cc2c1C,"[-2, -1, 0]"
C09045,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/t12-,19-,20-,21-/m0/s1",1,"[24, 25, 26]","[13.99, 6.67]",COC(=O)C1C[C@@]2(CC(=O)C[NH+]3CC[C@@]4([C@H]23)C1=Nc1ccccc41)[C@H](C)O,"[0, 1, 2]"
C09046,KEGG,"{u'e-': 216, u'H': 24, u'C': 23, u'O': 5, u'N': 2}","InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/t12-,14-,16-/m0/s1",0,"[24, 25]",[3.75],COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5cc(OC)c(OC)cc5nc4c3C[C@H]12,"[0, 1]"
C09047,KEGG,"{u'e-': 142, u'H': 11, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3",1,"[10, 11, 12]","[8.88, 6.82]",COc1cc([O-])c2c(=O)c3c(O)cc(C)oc3cc2c1,"[-2, -1, 0]"
C09048,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3",0,[20],[],Cc1cc(=O)c2c(o1)c1c(OC(C)(C)C=C1)c1c2OC(C)(C)C=C1,[0]
C09049,KEGG,"{u'e-': 120, u'H': 10, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3",0,[10],[],COc1c2ccoc2cc2c1c(=O)cc(C)o2,[0]
C09050,KEGG,"{u'e-': 302, u'H': 42, u'C': 35, u'O': 3, u'N': 4}","InChI=1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12-14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3/t19-,20-,25+,27+,33-,35+/m0/s1",3,"[39, 40, 41, 42]","[9.84, 9.14, 8.41]",CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5c([C@H]6CC[C@H]7[NH2+]CCc8c7n6c6ccccc86)c(O)ccc45)[C@](C2)([C@H]13)C(=O)OC,"[-1, 0, 1, 2]"
C09051,KEGG,"{u'e-': 166, u'H': 25, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/t14-,19+,20+/m1/s1",2,"[23, 24, 25]","[13.15, 8.56]",CC(=C[C@@H]1C[C@](C)(C=C)[C@@H]([NH2+]1)C(=O)c1c[nH]c2ccccc12)C,"[-1, 0, 1]"
C09052,KEGG,"{u'e-': 142, u'H': 18, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1",1,"[17, 18, 19]","[13.05, 4.51]",CC1=N[C@H](C(=O)c2c[nH]c3ccccc23)[C@](C)(C1)C=C,"[-1, 0, 1]"
C09053,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3",1,"[13, 14]",[8.17],CC(=CCc1c2ccoc2c(O)c2c1ccc(=O)o2)C,"[-1, 0]"
C09054,KEGG,"{u'e-': 130, u'H': 21, u'C': 16, u'N': 2}","InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3",0,"[21, 22]",[6.91],C[NH+]1CCc2c([nH]c3ccccc23)C1C=C(C)C,"[1, 2]"
C09055,KEGG,"{u'e-': 244, u'H': 28, u'C': 24, u'O': 9}","InChI=1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1",0,[28],[],C[C@@H]1C(=O)[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@]21C[C@H](OC2=O)c1cocc1,[0]
C09056,KEGG,"{u'e-': 206, u'H': 29, u'C': 24, u'O': 4}","InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+",1,"[28, 29, 30]","[8.03, 5.53]",CC(=CCC/C(=C/CC/C(=C/Cc1c([O-])c2c(oc1=O)cc(O)cc2)/C)/C)C,"[-2, -1, 0]"
C09057,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1",0,[32],[],C[C@H](CCC1OC1(C)C)[C@@H]1CCC(=C2CC=C(C)[C@H]2[C@@H]1O)C,[0]
C09058,KEGG,"{u'e-': 234, u'H': 34, u'C': 24, u'O': 7}","InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1",1,"[33, 34]",[7.47],C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@@]1(C)CCC1=CC(=O)OC1,"[-1, 0]"
C09059,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1",1,"[21, 22]",[12.92],CC1=C[C@H](O/C=C/2\[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O,"[-1, 0]"
C09060,KEGG,"{u'e-': 96, u'H': 6, u'C': 11, u'O': 3}",InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H,0,[6],[],O=c1oc2c3ccoc3ccc2cc1,[0]
C09061,KEGG,"{u'e-': 152, u'H': 19, u'C': 18, u'O': 3}","InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1",0,"[19, 20]",[4.44],Cc1c2[C@H](C(=O)[O-])[C@@]34CC(=C)[C@@](O)(C3)CC[C@@H]4c2ccc1,"[-1, 0]"
C09062,KEGG,"{u'e-': 184, u'H': 21, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1",1,"[20, 21, 22]","[13.86, 4.11]",C[C@]12[C@H]3[C@H](C(=O)[O-])C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O,"[-2, -1, 0]"
C09063,KEGG,"{u'e-': 222, u'H': 36, u'C': 23, u'O': 6}","InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19-,21+,22-,23-/m0/s1",1,"[35, 36]",[13.09],CCC(=O)O[C@H]1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O,"[-1, 0]"
C09064,KEGG,"{u'e-': 386, u'H': 43, u'C': 30, u'S': 2, u'O': 16}","InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1",0,"[43, 44]",[3.93],CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)[O-])O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-],"[-3, -2]"
C09065,KEGG,"{u'e-': 306, u'H': 50, u'C': 32, u'O': 8}","InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1",3,"[47, 48, 49, 50]","[13.93, 13.24, 11.64]",CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C,"[-3, -2, -1, 0]"
C09066,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1",1,"[27, 28]",[13.69],C[C@@]12CCc3c(cco3)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3,"[-1, 0]"
C09067,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16?,19-,20?/m0/s1",1,"[27, 28]",[13.99],CC(C)(O)C12CC3=C(C(=O)C1O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3=O,"[-1, 0]"
C09068,KEGG,"{u'e-': 326, u'H': 44, u'C': 35, u'O': 9}","InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1",1,"[43, 44]",[12.58],CCC(C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(=O)C)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)C[C@@]12OC(=O)Cc1ccccc1,"[-1, 0]"
C09069,KEGG,"{u'e-': 178, u'H': 26, u'C': 20, u'O': 4}","InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1",2,"[24, 25, 26]","[12.85, 9.19]",CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O,"[-2, -1, 0]"
C09070,KEGG,"{u'e-': 264, u'H': 36, u'C': 26, u'O': 9}","InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1",0,[36],[],C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@@H](OC(=O)C)[C@@]32CO3)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1,[0]
C09071,KEGG,"{u'e-': 220, u'H': 32, u'C': 22, u'O': 7}","InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16?,17-,18+,19-,20-,21+,22-/m1/s1",1,"[31, 32]",[13.37],C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(CC(O)c1cocc1)C=O)OC(=O)C,"[-1, 0]"
C09072,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1",0,[34],[],CC(C)[C@@H]1CC/C(=C/CC/C(=C/[C@H](O)C[C@](C)(O)/C=C/1)/C)/C,[0]
C09073,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1",1,"[21, 22]",[11.08],C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1cocc1,"[-1, 0]"
C09074,KEGG,"{u'e-': 324, u'H': 42, u'C': 31, u'O': 12}","InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1",0,[42],[],CC[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(=C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@]21CO2)C,[0]
C09075,KEGG,"{u'e-': 234, u'H': 34, u'C': 24, u'O': 7}","InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1",0,[34],[],C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1,[0]
C09076,KEGG,"{u'e-': 222, u'H': 34, u'C': 22, u'O': 7}","InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1",2,"[32, 33, 34]","[13.75, 11.57]",CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C,"[-2, -1, 0]"
C09077,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1",1,"[21, 22]",[11.62],C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1cocc1,"[-1, 0]"
C09078,KEGG,"{u'e-': 340, u'H': 54, u'C': 33, u'O': 11}","InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20+,22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1",3,"[51, 52, 53, 54]","[13.68, 13.2, 12.23]",COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)C3=C[C@@]3(C)CCC(=C23)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@](C)(CO)[C@@H]1CO1,"[-3, -2, -1, 0]"
C09079,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1",0,[30],[],CC(C)C1=C2[C@H]3C[C@@H](O)C(=CC(=O)[C@]3(C)CC[C@@]2(C)CC1)CO,[0]
C09080,KEGG,"{u'e-': 256, u'H': 30, u'C': 27, u'O': 8}","InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27+/m1/s1",2,"[28, 29, 30]","[13.33, 11.65]",C[C@@H]1C[C@@]2(O[C@@]3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(=C)C,"[-2, -1, 0]"
C09081,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1",1,"[27, 28]",[13.7],C[C@@]12CCC[C@]3(C)[C@@H]1[C@@H](OC2=O)[C@H](O)[C@@]12C[C@@H]([C@@H](O)C[C@@H]31)C(=C)C2,"[-1, 0]"
C09082,KEGG,"{u'e-': 260, u'H': 42, u'C': 32, u'N': 4}","InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1",2,"[40, 41, 42]","[10.29, 8.1]",C[NH2+]CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CC[NH+]3C,"[0, 1, 2]"
C09083,KEGG,"{u'e-': 142, u'H': 20, u'C': 17, u'N': 3}","InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1",2,"[18, 19, 20, 21]","[13.38, 9.5, 3.84]",C[NH+]1CCC[C@H]1c1cnc(C)c2c1c1c([nH]2)cccc1,"[-1, 0, 1, 2]"
C09084,KEGG,"{u'e-': 210, u'H': 27, u'C': 23, u'O': 4, u'N': 2}","InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",1,"[26, 27]",[8.85],COc1c(OC)cc2c(c1)N1[C@H]3[C@@H]4[C@H](CC1=O)OCC=C1C[NH+]5CC[C@]23[C@@H]5C[C@H]41,"[0, 1]"
C09085,KEGG,"{u'e-': 330, u'H': 48, u'C': 40, u'O': 2, u'N': 4}","InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1",2,"[46, 47, 48]","[12.54, 11.93]",C/C=C\1/C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@@H]([C@H]5[C@H]6C[C@H]7[C@@]8(CC[N@@+]7(C)C/C/6=C/C)c6ccccc6N2[C@@]58O)N(c2ccccc32)[C@]41O,"[0, 1, 2]"
C09086,KEGG,"{u'e-': 256, u'H': 38, u'C': 27, u'O': 7}","InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1",1,"[37, 38]",[12.58],CCC(C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(=C[C@H]3[C@@H]1C2(C)C)COC(=O)C,"[-1, 0]"
C09087,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1",1,"[30, 31, 32]","[13.69, 4.57]",C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C(=O)[O-],"[-2, -1, 0]"
C09088,KEGG,"{u'e-': 368, u'H': 50, u'C': 42, u'O': 5, u'N': 4}","InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1",2,"[48, 49, 50, 51]","[11.1, 9.2, 1.09]",COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CC[NH+]5CC[C@@]72c2c(N[C@]47[C@H]65)c(OC)ccc2)C[NH+]2CC[C@@]4([C@H]32)C1=Nc1ccccc41,"[0, 1, 2, 3]"
C09089,KEGG,"{u'e-': 100, u'H': 15, u'C': 12, u'N': 2}","InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1",1,"[14, 15]",[9.1],C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[0, 1]"
C09090,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1",1,"[25, 26]",[12.14],CC1(C)[C@H]2[C@H](O)OC[C@]32[C@H](C[C@@H]1O)OC(=O)[C@@]12C[C@@H](CC[C@@H]31)C(=C)C2=O,"[-1, 0]"
C09091,KEGG,"{u'e-': 290, u'H': 42, u'C': 32, u'O': 7}","InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1",1,"[41, 42]",[13.92],CCC/C=C/C=CC=CC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@H]4[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)C)C2(C)C,"[-1, 0]"
C09092,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1",1,"[29, 30]",[10.8],CC(C)c1c(O)cc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1,"[-1, 0]"
C09093,KEGG,"{u'e-': 262, u'H': 42, u'C': 26, u'O': 8}","InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1",3,"[39, 40, 41, 42]","[13.84, 13.12, 12.2]",CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)C3=C[C@@]2(C)CC1,"[-3, -2, -1, 0]"
C09094,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+",0,[34],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C,[0]
C09095,KEGG,"{u'e-': 332, u'H': 36, u'C': 36, u'O': 10}","InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1",2,"[34, 35, 36]","[13.33, 11.65]",C[C@@H]1[C@@H](OC(=O)C=Cc2ccccc2)[C@@]2(O[C@@]3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(=C)C,"[-2, -1, 0]"
C09096,KEGG,"{u'e-': 346, u'H': 44, u'C': 37, u'O': 10}","InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37+/m1/s1",2,"[42, 43, 44]","[13.33, 11.65]",CCCCCC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(=C)C)c1ccccc1,"[-2, -1, 0]"
C09097,KEGG,"{u'e-': 194, u'H': 29, u'C': 23, u'N': 4}","InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1",1,"[28, 29, 30]","[7.75, 6.7]",CN1CC[C@]2([C@@H]1Nc1ccccc21)[C@]12CC[NH+](C)[C@H]1N(C)c1ccccc21,"[0, 1, 2]"
C09098,KEGG,"{u'e-': 114, u'H': 8, u'C': 14, u'O': 1, u'N': 2}",InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H,0,"[8, 9]",[3.75],O=c1ccc2nccc3c2n1c1c3cccc1,"[0, 1]"
C09099,KEGG,"{u'e-': 228, u'H': 22, u'C': 21, u'O': 10}","InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1",4,"[18, 19, 20, 21, 22]","[13.19, 12.2, 9.53, 8.58]",OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C09100,KEGG,"{u'e-': 312, u'H': 42, u'C': 38, u'O': 2, u'N': 4}","InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1",2,"[40, 41, 42]","[9.81, 9.21]",C1C[C@@]23[C@@H]4C[C@@H]5[C@@H]6[C@@H]2N([C@@H]2OCC=C7C[NH+]8CC[C@@]9%10[C@@H]8C[C@@H]7[C@@H]2[C@@H]9N([C@@H]6OCC=C5C[NH+]14)c1ccccc%101)c1ccccc31,"[0, 1, 2]"
C09101,KEGG,"{u'e-': 350, u'H': 48, u'C': 37, u'O': 10}","InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34+,35-,36+,37+/m1/s1",2,"[46, 47, 48]","[13.33, 11.65]",CCCCCCCCC[C@@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)[C@@H](OC(=O)c1ccccc1)[C@@]3(O2)C(=C)C,"[-2, -1, 0]"
C09102,KEGG,"{u'e-': 344, u'H': 42, u'C': 37, u'O': 10}","InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37+/m1/s1",2,"[40, 41, 42]","[13.33, 11.65]",CCC/C=C/C=CC=CC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(=C)C)c1ccccc1,"[-2, -1, 0]"
C09103,KEGG,"{u'e-': 224, u'H': 36, u'C': 22, u'O': 7}","InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17+,19-,20-,21+,22+/m1/s1",1,"[35, 36]",[13.06],CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O,"[-1, 0]"
C09104,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1",1,"[21, 22]",[13.41],CC(C)c1c2C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@](C)([C@H]3O[C@H]3[C@@H]4O)c2cc(=O)o1,"[-1, 0]"
C09105,KEGG,"{u'e-': 232, u'H': 24, u'C': 20, u'S': 1, u'O': 9}","InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1",1,"[23, 24]",[13.14],C[C@](O)(CS(=O)(=O)C)[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13,"[-1, 0]"
C09106,KEGG,"{u'e-': 228, u'H': 29, u'C': 23, u'O': 6, u'N': 2}","InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1",1,"[28, 29, 30, 31]","[10.76, 3.44, 0.81]",COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1cc(OC)c(OC)cc41,"[0, 1, 2, 3]"
C09107,KEGG,"{u'e-': 180, u'H': 25, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21-/m1/s1",1,"[24, 25]",[7.49],CCC1=C[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@](C2)([C@@H]13)C(=O)OC,"[0, 1]"
C09108,KEGG,"{u'e-': 316, u'H': 48, u'C': 34, u'O': 8}","InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32+,33-,34+/m1/s1",2,"[46, 47, 48]","[13.33, 11.65]",CCCCCCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C,"[-2, -1, 0]"
C09109,KEGG,"{u'e-': 222, u'H': 29, u'C': 20, u'S': 1, u'O': 7}","InChI=1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/p-1/t14-,15+,17-,18+,19+,20-/m1/s1",1,"[28, 29]",[13.82],C[C@]12CCC[C@@]3(C)[C@H]1[C@H](OC2=O)C=C1C[C@@](C)(CCOS(=O)(=O)[O-])CC[C@]31O,"[-2, -1]"
C09110,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1",1,"[29, 30]",[13.87],CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O,"[-1, 0]"
C09111,KEGG,"{u'e-': 232, u'H': 32, u'C': 24, u'O': 7}","InChI=1S/C24H32O7/c1-11-14-7-15(27)20-23(6)18(31-13(3)26)8-17(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)29/h14-15,17-20,27H,1,7-10H2,2-6H3/t14-,15-,17+,18-,19-,20+,23-,24+/m1/s1",0,[32],[],CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C)[C@@H]3[C@H](O)C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C1(C)C)C(=O)C4=C,[0]
C09112,KEGG,"{u'e-': 188, u'H': 28, u'C': 20, u'O': 5}","InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1",3,"[25, 26, 27, 28]","[13.99, 13.02, 12.0]",C[C@@H]1C[C@@H]2[C@H](C3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(=CC14C3=O)C)C2(C)C,"[-3, -2, -1, 0]"
C09113,KEGG,"{u'e-': 296, u'H': 36, u'C': 34, u'O': 7}","InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24?,25-,26+,27-,29+,33?,34+/m1/s1",2,"[34, 35, 36]","[13.86, 12.13]",C[C@@H]1C[C@@H]2[C@H](C3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(=CC14C3=O)C)C2(C)C,"[-2, -1, 0]"
C09114,KEGG,"{u'e-': 278, u'H': 30, u'C': 24, u'O': 13}","InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1",3,"[27, 28, 29, 30]","[13.58, 13.02, 12.18]",C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O,"[-3, -2, -1, 0]"
C09115,KEGG,"{u'e-': 212, u'H': 32, u'C': 22, u'O': 6}","InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1",1,"[31, 32]",[13.86],CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](O)[C@@]3([C@H](O)C[C@@H]2C1(C)C)C(=O)C4=C,"[-1, 0]"
C09116,KEGG,"{u'e-': 226, u'H': 26, u'C': 24, u'O': 7}","InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1",0,[26],[],C/C=C(\C)/C(=O)OC(C)(C)C1Oc2c([C@H]1OC(=O)C=C(C)C)c1c(cc2)ccc(=O)o1,[0]
C09117,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1",0,[28],[],CC(=O)OC[C@@]12[C@H](CCC(C)(C)[C@H]1C=O)OC(=O)[C@@]13C[C@@H](C[C@H](O)[C@@H]21)C(=C)C3=O,[0]
C09118,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1",0,"[29, 30]",[4.8],C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)[O-])C1)C=C,"[-1, 0]"
C09119,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1",0,[26],[],C[C@H]1CC2=C(C1)C(=O)[C@@]1(C)[C@H](CC(=O)C(=C2)C)C(C)(C)CC1=O,[0]
C09120,KEGG,"{u'e-': 168, u'H': 24, u'C': 20, u'O': 3}","InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1",0,[24],[],C[C@@H]1C[C@@]23OC(=C(C)C3=O)CC(C)(C)C=CC(=O)C(=CC2=C1)C,[0]
C09121,KEGG,"{u'e-': 240, u'H': 32, u'C': 24, u'O': 8}","InChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24?/m1/s1",0,[32],[],C[C@@H]1C[C@H](OC(=O)C)C23[C@@H](OC(=O)C)O[C@H](C[C@@H]2[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1)C[C@@]13CO1,[0]
C09122,KEGG,"{u'e-': 382, u'H': 42, u'C': 38, u'O': 14}","InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1",3,"[39, 40, 41, 42]","[13.84, 12.68, 12.08]",C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)c2ccccc2)C(=C)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(=O)C)[C@](C)(O)[C@H](O)[C@]2(OC(=O)C)C1=O,"[-3, -2, -1, 0]"
C09123,KEGG,"{u'e-': 230, u'H': 30, u'C': 24, u'O': 7}","InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1",0,[30],[],CC(C)CC(=O)O[C@H]1[C@H](Oc2c1c1c(cc2)ccc(=O)o1)C(C)(C)OC(=O)CC(C)C,[0]
C09124,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1",0,[32],[],C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CC(=O)C[C@]12C)C=C,[0]
C09125,KEGG,"{u'e-': 182, u'H': 30, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1",1,"[29, 30]",[12.63],C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)C(=C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C,"[-1, 0]"
C09126,KEGG,"{u'e-': 226, u'H': 20, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1",4,"[16, 17, 18, 19, 20]","[13.2, 12.2, 8.97, 7.27]",OC[C@H]1O[C@@H](Oc2cc(=O)c3c(O)c(coc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C09127,KEGG,"{u'e-': 332, u'H': 52, u'C': 36, u'O': 8}","InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1",3,"[49, 50, 51, 52]","[13.93, 13.24, 11.64]",CCCCCCCCC/C=C/C=CC=CC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C,"[-3, -2, -1, 0]"
C09128,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1",0,[28],[],C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1cocc1,[0]
C09129,KEGG,"{u'e-': 438, u'H': 55, u'C': 46, u'O': 10, u'N': 4}","InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1",2,"[53, 54, 55]","[10.87, 7.9]",CC/C/1=C/N(CCc2c([nH]c3ccccc23)[C@@](CC(=O)C1)(C(=O)OC)c1c(OC)cc2N(C)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1)C=O,"[-1, 0, 1]"
C09130,KEGG,"{u'e-': 160, u'H': 16, u'C': 19, u'O': 2, u'N': 2}","InChI=1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3",2,"[14, 15, 16, 17]","[13.61, 9.98, 5.39]",COc1cc2c([nH]c3c2ccnc3Cc2ccc(O)cc2)cc1,"[-2, -1, 0, 1]"
C09131,KEGG,"{u'e-': 138, u'H': 21, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1",1,"[20, 21]",[10.34],C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1/C=C(\C)/CO)c23,"[0, 1]"
C09132,KEGG,"{u'e-': 280, u'H': 36, u'C': 26, u'O': 11}","InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1",3,"[33, 34, 35, 36]","[13.29, 12.74, 12.11]",C[C@@]12CC(=O)c3c(cco3)[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O,"[-3, -2, -1, 0]"
C09133,KEGG,"{u'e-': 186, u'H': 27, u'C': 22, u'N': 4}","InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1",1,"[26, 27, 28]","[7.58, 6.6]",CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@@]12CC[NH+](C)[C@@H]1Nc1ccccc21,"[0, 1, 2]"
C09134,KEGG,"{u'e-': 346, u'H': 38, u'C': 38, u'O': 10}","InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38+/m1/s1",2,"[36, 37, 38]","[13.33, 11.65]",C[C@@H]1[C@@H](OC(=O)C=CC=Cc2ccccc2)[C@@]2(O[C@@]3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(=C)C,"[-2, -1, 0]"
C09135,KEGG,"{u'e-': 304, u'H': 48, u'C': 32, u'O': 8}","InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1",2,"[46, 47, 48]","[13.33, 11.65]",CCCCCCCCCCC[C@@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C,"[-2, -1, 0]"
C09136,KEGG,"{u'e-': 166, u'H': 20, u'C': 19, u'O': 4}","InChI=1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1",0,[20],[],C[C@@H]1Cc2c3[C@H](CCCc3co2)[C@]21C[C@H](OC2=O)c1cocc1,[0]
C09137,KEGG,"{u'e-': 194, u'H': 36, u'C': 21, u'O': 4}","InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1",1,"[35, 36]",[13.98],CC(C)C(=CC(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)/CC[C@H]1O)C,"[-1, 0]"
C09138,KEGG,"{u'e-': 192, u'H': 22, u'C': 19, u'O': 7}","InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1",2,"[20, 21, 22]","[13.71, 13.11]",CC(C)c1c2[C@@H](O)[C@H]3OC(=O)[C@]4(C)[C@H]3[C@](C)([C@H]3O[C@H]3[C@@H]4O)c2cc(=O)o1,"[-2, -1, 0]"
C09139,KEGG,"{u'e-': 182, u'H': 27, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1",1,"[26, 27]",[8.56],CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC,"[0, 1]"
C09140,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1",0,[32],[],CC(=C)[C@@H]1CC/C(=C/CC/C(=C/CC/C(=C/C1)/C)/C)/C,[0]
C09141,KEGG,"{u'e-': 176, u'H': 18, u'C': 17, u'O': 7}","InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1",1,"[17, 18]",[13.2],COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2c1ccc(=O)o2,"[-1, 0]"
C09142,KEGG,"{u'e-': 122, u'H': 12, u'C': 16, u'N': 2}","InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3",0,"[12, 13]",[2.9],Cn1c2c3ccccc3nc2cc2ccccc12,"[0, 1]"
C09143,KEGG,"{u'e-': 276, u'H': 40, u'C': 30, u'O': 7}","InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1",1,"[39, 40]",[13.92],CCCC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C)CO,"[-1, 0]"
C09144,KEGG,"{u'e-': 318, u'H': 44, u'C': 40, u'O': 1, u'N': 4}","InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1",0,[44],[],C/C=C\1/C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56CC[N@@+]7(C)C/C(=C/C)/[C@H](C[C@@H]57)C5=CN(c7ccccc37)[C@]41O[C@@]265,[2]
C09145,KEGG,"{u'e-': 218, u'H': 36, u'C': 25, u'O': 4}","InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1",1,"[35, 36]",[10.62],C[C@H]1C[C@@H](O[C@]21CC[C@]1(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)C(=CC[C@@H]21)C=O)C=C(C)C,"[-1, 0]"
C09146,KEGG,"{u'e-': 160, u'H': 25, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m1/s1",2,"[23, 24, 25]","[13.32, 7.32]",CC[C@]12CCC[NH+]3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41,"[-1, 0, 1]"
C09147,KEGG,"{u'e-': 198, u'H': 26, u'C': 22, u'O': 5}","InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1",1,"[25, 26]",[13.63],CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12,"[-1, 0]"
C09148,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1",0,[30],[],CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12,[0]
C09149,KEGG,"{u'e-': 158, u'H': 22, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",0,"[22, 23]",[6.58],CC[C@@]12CCCN3CCc4c([C@H]13)n(c1ccccc41)C(=O)C2,"[0, 1]"
C09150,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1",0,"[29, 30]",[4.65],C[C@@]1(CC(=O)[O-])CC[C@@]2(O1)C(=CC[C@H]1C(C)(C)CCC[C@]21C)C=O,"[-1, 0]"
C09151,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1",1,"[21, 22]",[11.08],C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1cocc1,"[-1, 0]"
C09152,KEGG,"{u'e-': 206, u'H': 29, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18+,20+,21+,22+,24+/m1/s1",2,"[27, 28, 29, 30]","[12.7, 12.01, 1.9]",COC(=O)[C@]1(CO)[C@@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C/C/2=C/C,"[-1, 0, 1, 2]"
C09153,KEGG,"{u'e-': 360, u'H': 60, u'C': 38, u'O': 9}","InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1",2,"[58, 59, 60]","[13.9, 12.57]",CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(=O)C)CO,"[-2, -1, 0]"
C09154,KEGG,"{u'e-': 130, u'H': 14, u'C': 17, u'N': 2}","InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3",0,"[14, 15]",[5.12],Cc1c2ccncc2c(C)c2c1[nH]c1c2cccc1,"[0, 1]"
C09155,KEGG,"{u'e-': 196, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1",3,"[25, 26, 27, 28]","[13.96, 13.23, 12.48]",C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C,"[-3, -2, -1, 0]"
C09156,KEGG,"{u'e-': 386, u'H': 54, u'C': 43, u'O': 6, u'N': 4}","InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-/t22-,23+,27-,28?,31-,35-,37+,40+,43-/m1/s1",2,"[52, 53, 54]","[8.21, 7.49]",COC(=O)[C@@H]1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CC1/C(=C\C)/C[NH+]2C)c1c(OC)cc2c([nH]c3c2CC[NH+]2C[C@H]4C[C@H]([C@@H](C)O)[C@H]2[C@]3(C4)C(=O)OC)c1,"[0, 1, 2]"
C09157,KEGG,"{u'e-': 326, u'H': 52, u'C': 35, u'O': 8}","InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1",2,"[50, 51, 52]","[13.93, 12.57]",CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)/C(=C/C)/C)C2(C)C,"[-2, -1, 0]"
C09158,KEGG,"{u'e-': 220, u'H': 24, u'C': 26, u'O': 5}","InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+",0,[24],[],COc1c2C=CC(C)(C)Oc2c2c(oc(=O)cc2c2ccccc2)c1C(=O)C(=CC)C,[0]
C09159,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1",0,"[29, 30]",[4.8],C[C@]1(CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C=C,"[-1, 0]"
C09160,KEGG,"{u'e-': 142, u'H': 18, u'C': 16, u'O': 1, u'N': 3}","InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1",2,"[16, 17, 18]","[13.21, 8.33]",C[NH+]1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N,"[-1, 0, 1]"
C09161,KEGG,"{u'e-': 344, u'H': 50, u'C': 37, u'O': 9}","InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35+,36-,37-/m1/s1",2,"[48, 49, 50]","[13.58, 12.29]",C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCC[C@@]14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(=C)C,"[-2, -1, 0]"
C09162,KEGG,"{u'e-': 300, u'H': 40, u'C': 31, u'O': 5, u'N': 5}","InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1",2,"[38, 39, 40, 41]","[9.72, 8.08, 4.48]",CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3C[NH+](C)[C@@H]4Cc5c[nH]c6cccc(c56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C,"[-1, 0, 1, 2]"
C09163,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1",1,"[26, 27, 28]","[10.23, 4.52]",CC(C)c1c(O)cc2c(CC[C@H]3C(C)(C)CCC[C@]23C(=O)[O-])c1,"[-2, -1, 0]"
C09164,KEGG,"{u'e-': 324, u'H': 40, u'C': 35, u'O': 5, u'N': 5}","InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1",2,"[38, 39, 40, 41]","[9.72, 8.08, 4.41]",CC(C)[C@@]1(NC(=O)[C@H]2C[NH+](C)[C@@H]3Cc4c[nH]c5cccc(c45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"[-1, 0, 1, 2]"
C09165,KEGG,"{u'e-': 134, u'H': 14, u'C': 16, u'O': 3}","InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3",0,[14],[],CC(C)(C=C)c1cc2c(oc1=O)cc1occc1c2,[0]
C09166,KEGG,"{u'e-': 188, u'H': 20, u'C': 20, u'O': 6}","InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1",0,[20],[],OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4cocc4)[C@H]1CCC=C2C(=O)O3,[0]
C09167,KEGG,"{u'e-': 292, u'H': 38, u'C': 30, u'O': 5, u'N': 5}","InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1",2,"[36, 37, 38, 39]","[9.72, 8.08, 4.46]",CC(C)C[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@@H]4Cc5c[nH]c6cccc(c56)C4=C3)O[C@@]2(O)[C@@H]2CCCN2C1=O,"[-1, 0, 1, 2]"
C09168,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1",2,"[20, 21, 22]","[13.93, 11.88]",O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c1cocc1,"[-2, -1, 0]"
C09169,KEGG,"{u'e-': 206, u'H': 34, u'C': 22, u'O': 5}","InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14-,16+,18?,19-,20+,21-,22-/m0/s1",1,"[33, 34]",[13.11],C[C@H]1CC[C@@]23CCC(=O)C2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO,"[-1, 0]"
C09170,KEGG,"{u'e-': 170, u'H': 22, u'C': 16, u'O': 3, u'N': 4}","InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1",0,"[22, 23, 24]","[3.98, 2.3]",CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(CC[C@@]21C)C(=O)NC,"[0, 1, 2]"
C09171,KEGG,"{u'e-': 148, u'H': 21, u'C': 17, u'O': 3}","InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",1,"[20, 21, 22]","[9.75, 4.45]",C[C@@]1(CCC[C@@]2(C)[C@H]1CCc1c2cc(O)cc1)C(=O)[O-],"[-2, -1, 0]"
C09172,KEGG,"{u'e-': 208, u'H': 22, u'C': 19, u'O': 9}","InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1",2,"[20, 21, 22]","[13.59, 12.96]",C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O,"[-2, -1, 0]"
C09173,KEGG,"{u'e-': 176, u'H': 22, u'C': 19, u'O': 5}","InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1",0,[22],[],CC(C)[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13,[0]
C09174,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1",1,"[21, 22]",[13.41],CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O,"[-1, 0]"
C09175,KEGG,"{u'e-': 184, u'H': 32, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1",0,[32],[],C[C@@H]1C[C@@]2(CC(=CCC[C@@H]2[C@@]1(CO)CC/C(=C/CO)/CO)C)C=O,[0]
C09176,KEGG,"{u'e-': 156, u'H': 21, u'C': 15, u'O': 3, u'N': 3}","InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1",0,"[21, 22, 23, 24]","[3.92, 2.5, 1.85]",CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1ON(C)CC[C@@]21C,"[0, 1, 2, 3]"
C09177,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1",0,[28],[],C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@]21CC[C@@]1(COC=C1)O2,[0]
C09178,KEGG,"{u'e-': 196, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1",3,"[25, 26, 27, 28]","[13.93, 13.15, 12.46]",C[C@@H]1C[C@](O)([C@H](O)[C@@H]2C=C(CO)C[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12O)C(=C)C,"[-3, -2, -1, 0]"
C09179,KEGG,"{u'e-': 334, u'H': 40, u'C': 37, u'O': 9}","InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-28(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-25(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)15-26-11-12-27(38)16-29(26)42-5/h6-14,16,23,28,30,33,38,41H,1,15,17-20H2,2-5H3/t23-,28+,30-,33-,34-,35-,36+,37-/m1/s1",2,"[38, 39, 40]","[12.6, 9.45]",COc1c(CC(=O)OCC2=C[C@H]3[C@H]4O[C@@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(=C)C)ccc(O)c1,"[-2, -1, 0]"
C09180,KEGG,"{u'e-': 246, u'H': 38, u'C': 24, u'O': 8}","InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19?,21-,22-,23+,24+/m1/s1",1,"[37, 38]",[13.09],CC(=O)OC1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](OC(=O)C)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O,"[-1, 0]"
C09181,KEGG,"{u'e-': 336, u'H': 32, u'C': 32, u'O': 14}","InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28?,31?,32+/m1/s1",4,"[28, 29, 30, 31, 32]","[13.36, 12.77, 12.17, 9.07]",CO[C@H]1[C@@H](O)[C@@H](C)OC(OC2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2Oc2c3c4c5c(c(=O)oc6c5c(c(C)cc6)c(=O)o4)c(O)c3ccc2)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C09182,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1",0,"[27, 28]",[6.27],CC(C)C1=C([O-])C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O,"[-1, 0]"
C09183,KEGG,"{u'e-': 172, u'H': 36, u'C': 20, u'O': 2}","InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1",0,[36],[],C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C,[0]
C09184,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1",1,"[25, 26]",[12.15],C[C@]12CO[C@H](O)[C@H]1[C@]1(CCC2)COC(=O)[C@@]23C[C@@H](C[C@@H](O)[C@@H]12)C(=C)C3=O,"[-1, 0]"
C09185,KEGG,"{u'e-': 288, u'H': 44, u'C': 30, u'O': 8}","InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+/m1/s1",2,"[42, 43, 44]","[13.33, 11.65]",CCCCCCCCC[C@@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C,"[-2, -1, 0]"
C09186,KEGG,"{u'e-': 168, u'H': 20, u'C': 18, u'O': 5}","InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1",0,[20],[],C[C@H]1CCCC2=C1[C@H]1OC(=O)/C(=C/O[C@@H]3OC(=O)C(=C3)C)/[C@H]1C2,[0]
C09187,KEGG,"{u'e-': 160, u'H': 17, u'C': 19, u'O': 1, u'N': 3}","InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1",0,[17],[],CN1[C@H]2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12,[0]
C09188,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1",1,"[27, 28]",[10.14],Cc1c(O)cc2c(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)c1C=C,"[-1, 0]"
C09189,KEGG,"{u'e-': 432, u'H': 60, u'C': 38, u'O': 18}","InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30?,31?,32+,33?,35-,36-,37-,38+/m1/s1",5,"[55, 56, 57, 58, 59, 60]","[13.49, 13.09, 12.7, 12.31, 11.84]",C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)OC1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09190,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1",0,[22],[],CC1=C[C@H](O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O,[0]
C09191,KEGG,"{u'e-': 170, u'H': 29, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m1/s1",1,"[28, 29]",[10.58],C[C@@H]1CC[C@H](CC1=O)C(C)(C)[NH2+]CCc1c[nH]c2ccccc12,"[0, 1]"
C09192,KEGG,"{u'e-': 334, u'H': 54, u'C': 36, u'O': 8}","InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34+,35-,36-/m1/s1",2,"[52, 53, 54]","[13.35, 11.71]",C[C@H]1[C@@H]2CCCCCCCCCCCCC/C=C\[C@@]34O[C@@H]5[C@@H]6[C@@H]7O[C@]7(CO)[C@@H](O)[C@@](O)([C@@H]2[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(=C)C)C1=O,"[-2, -1, 0]"
C09193,KEGG,"{u'e-': 370, u'H': 52, u'C': 42, u'O': 5, u'N': 4}","InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1",2,"[50, 51, 52]","[8.85, 8.24]",CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)c(cc45)[C@H]4CC5C([C@@H](Cc6c4[nH]c4ccccc64)[NH2+]C/C/5=C/C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC,"[0, 1, 2]"
C09194,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1",1,"[25, 26]",[9.6],CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2C(=O)C1=O,"[-1, 0]"
C09195,KEGG,"{u'e-': 370, u'H': 52, u'C': 42, u'O': 5, u'N': 4}","InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-18-35(49-3)29(16-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1",2,"[50, 51, 52]","[8.84, 8.23]",CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc([C@H]6CC7C([C@@H](Cc8c6[nH]c6ccccc86)[NH2+]C/C/7=C/C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC,"[0, 1, 2]"
C09196,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3/t14-,18-,20+/m0/s1",1,"[27, 28]",[9.75],CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2C(=O)C1=O,"[-1, 0]"
C09197,KEGG,"{u'e-': 162, u'H': 27, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1",1,"[26, 27, 28]","[10.69, 2.63]",CC[C@@H]1C[NH+]2CC[C@@]34[C@@H](Nc5ccccc35)[C@@H](CO)[C@H]1C[C@H]24,"[0, 1, 2]"
C09198,KEGG,"{u'e-': 284, u'H': 40, u'C': 30, u'O': 8}","InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+/m1/s1",2,"[38, 39, 40]","[13.33, 11.65]",CCCCC/C=C/C=C/[C@@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C,"[-2, -1, 0]"
C09200,KEGG,"{u'e-': 340, u'H': 49, u'C': 40, u'O': 3, u'N': 4}","InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1",1,"[48, 49, 50]","[10.63, 6.54]",CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@@H]([C@@H]([C@H]2C[C@@H]5N(CCc6c5[nH]c5ccccc65)C/C/2=C/C)C(=O)OC)N([C@H]31)c1ccccc41,"[0, 1, 2]"
C09201,KEGG,"{u'e-': 318, u'H': 38, u'C': 36, u'O': 8}","InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35+,36-/m1/s1",2,"[36, 37, 38]","[12.6, 9.5]",C[C@@H]1C[C@@]2(O[C@]3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccc(O)cc4)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(=C)C,"[-2, -1, 0]"
C09202,KEGG,"{u'e-': 200, u'H': 24, u'C': 20, u'O': 7}","InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13?,14-,16+,17-,18?,19+,20+/m0/s1",1,"[23, 24]",[12.64],CC(C)C12OC1[C@@H]1O[C@@]31[C@]1(O[C@H]1C[C@H]1C4=C([C@@H](O)C[C@]31C)C(=O)OC4)[C@@H]2O,"[-1, 0]"
C09203,KEGG,"{u'e-': 192, u'H': 27, u'C': 20, u'O': 4, u'N': 2}","InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1",1,"[26, 27]",[11.3],CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1c3ccc(OC)c1,"[0, 1]"
C09204,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13?,14-,16?,17-,18?,19+,20+/m0/s1",1,"[23, 24]",[12.65],CC(C)C12OC1[C@@H]1O[C@@]31[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@]31C)C(=O)OC4)C2O,"[-1, 0]"
C09205,KEGG,"{u'e-': 186, u'H': 34, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1",1,"[33, 34]",[13.98],C[C@H](CCC[C@]1(C)OC/C(=C/CO)/CC[C@H]1O)C(=O)CC=C(C)C,"[-1, 0]"
C09206,KEGG,"{u'e-': 178, u'H': 16, u'C': 15, u'O': 9}","InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",3,"[13, 14, 15, 16]","[13.2, 12.2, 9.69]",OC[C@H]1O[C@@H](Oc2c(O)cc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09207,KEGG,"{u'e-': 172, u'H': 23, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16-,17+,19+,20+/m1/s1",1,"[22, 23, 24, 25]","[10.21, 3.88, 0.87]",C[NH+]1C[C@@]2(C=C)[C@@H]3C[C@H]4OCC3[C@@H]1[C@@H]2[C@]14C(=O)Nc2ccccc12,"[0, 1, 2, 3]"
C09208,KEGG,"{u'e-': 346, u'H': 40, u'C': 37, u'O': 7, u'N': 4}","InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/t25-,33-,34-,35-,36+,37+/m1/s1",1,"[39, 40, 41, 42]","[8.51, 5.2, 3.27]",COc1c2N(C)[C@@H]3C=C[C@]45CC(=O)O[C@]64N(CC[C@@]36c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c1cccc3O)C2=O)CCC5,"[-1, 0, 1, 2]"
C09209,KEGG,"{u'e-': 96, u'H': 10, u'C': 12, u'N': 2}","InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3",1,"[9, 10, 11]","[13.72, 5.97]",Cc1nccc2c1[nH]c1c2cccc1,"[-1, 0, 1]"
C09210,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1",0,[14],[],CC(C)(O)[C@H]1Cc2c(O1)ccc1c2oc(=O)cc1,[0]
C09211,KEGG,"{u'e-': 278, u'H': 39, u'C': 33, u'N': 6}","InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1",1,"[38, 39, 40, 41]","[7.61, 6.89, 6.31]",CN1CC[C@]2([C@@H]1Nc1ccccc21)c1c2N[C@@H]3N(C)CC[C@@]3(c2ccc1)[C@@]12CC[NH+](C)[C@@H]1Nc1ccccc21,"[0, 1, 2, 3]"
C09212,KEGG,"{u'e-': 122, u'H': 8, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H",1,"[7, 8, 9]","[8.88, 4.67]",Oc1cccc2c1c1c3n2c(=O)ccc3ncc1,"[-1, 0, 1]"
C09213,KEGG,"{u'e-': 132, u'H': 18, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1",0,"[18, 19]",[2.6],C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[0, 1]"
C09214,KEGG,"{u'e-': 168, u'H': 27, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1",1,"[26, 27]",[8.97],CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12,"[0, 1]"
C09215,KEGG,"{u'e-': 152, u'H': 25, u'C': 19, u'N': 2}","InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1",1,"[24, 25]",[9.07],CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccccc12,"[0, 1]"
C09216,KEGG,"{u'e-': 182, u'H': 12, u'C': 19, u'O': 7}","InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3",1,"[11, 12]",[8.04],COc1c(O)cc2oc(=O)c(Oc3cc4c(ccc(=O)o4)cc3)cc2c1,"[-1, 0]"
C09217,KEGG,"{u'e-': 176, u'H': 27, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14+,15+,16+,17+,18-,19+,20-/m1/s1",2,"[25, 26, 27, 28]","[13.28, 7.2, 0.38]",CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]54C[C@@H]([C@H]2[C@H]5O)[NH+]3[C@H]1O,"[-1, 0, 1, 2]"
C09218,KEGG,"{u'e-': 434, u'H': 60, u'C': 46, u'O': 9, u'N': 4}","InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1",3,"[57, 58, 59, 60]","[10.87, 8.86, 8.26]",CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C09219,KEGG,"{u'e-': 432, u'H': 58, u'C': 46, u'O': 9, u'N': 4}","InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1",3,"[55, 56, 57, 58]","[10.87, 8.65, 7.71]",CC[C@]12C[NH+]3C[C@@H](C[C@@](C(=O)OC)(c4c(CC3)c3ccccc3[nH]4)c3c(OC)cc4N(C)[C@@H]5[C@]6(CC[NH+]7CC=C[C@](CC)([C@@H]67)[C@@H](OC(=O)C)[C@]5(O)C(=O)OC)c4c3)[C@H]1O2,"[-1, 0, 1, 2]"
C09220,KEGG,"{u'e-': 178, u'H': 25, u'C': 23, u'O': 1, u'N': 1}","InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3",0,[25],[],CC(=CCCC1(C)Oc2c(C=C1)c1c(cc2C)c2c([nH]1)cccc2)C,[0]
C09221,KEGG,"{u'e-': 188, u'H': 23, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)",1,"[22, 23]",[8.16],COc1c(OC)c2c(C(=O)C(=O)N2)c(CCCCCc2ccccc2)c1,"[-1, 0]"
C09222,KEGG,"{u'e-': 156, u'H': 19, u'C': 19, u'O': 2, u'N': 1}","InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)",1,"[18, 19]",[8.92],O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O,"[-1, 0]"
C09223,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1",1,"[21, 22]",[8.04],COc1c(OC)cc(cc1)[C@]12CC[NH+](C)[C@H]1CC(=O)C=C2,"[0, 1]"
C09224,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1",1,"[23, 24]",[8.21],COc1c(OC)cc(cc1)[C@]12CC[NH+](C)[C@H]1CC(=O)CC2,"[0, 1]"
C09225,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1",1,"[25, 26]",[8.89],COc1c(OC)cc(cc1)[C@]12CC[NH+](C)[C@H]1C[C@H](O)CC2,"[0, 1]"
C09226,KEGG,"{u'e-': 214, u'H': 31, u'C': 23, u'O': 4, u'N': 2}","InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1",1,"[30, 31]",[7.33],CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC,"[0, 1]"
C09227,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C09228,KEGG,"{u'e-': 118, u'H': 11, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3",1,"[10, 11]",[13.48],COc1cc(C=O)cc2c1[nH]c1c2cccc1,"[-1, 0]"
C09229,KEGG,"{u'e-': 236, u'H': 36, u'C': 29, u'N': 4}","InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1",2,"[34, 35, 36]","[9.27, 7.93]",CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[0, 1, 2]"
C09230,KEGG,"{u'e-': 130, u'H': 14, u'C': 17, u'N': 2}","InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3",0,"[14, 15]",[5.67],Cc1nccc2c(C)c3c(cc12)c1c([nH]3)cccc1,"[0, 1]"
C09231,KEGG,"{u'e-': 138, u'H': 12, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2",2,"[10, 11, 12, 13]","[13.75, 12.43, 2.79]",OCc1ccc(o1)c1nccc2c1[nH]c1c2cccc1,"[-2, -1, 0, 1]"
C09232,KEGG,"{u'e-': 140, u'H': 18, u'C': 14, u'O': 3, u'N': 2}","InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1",0,"[18, 19, 20]","[3.98, 2.39]",CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1OCC[C@@]21C,"[0, 1, 2]"
C09233,KEGG,"{u'e-': 462, u'H': 64, u'C': 55, u'N': 10}","InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3",2,"[62, 63, 64, 65, 66, 67]","[7.68, 7.16, 6.79, 6.44, 6.0]",CN1CCC2(C1Nc1ccccc21)c1c2NC3N(C)CCC3(c2ccc1)c1c2NC3N(C)CCC3(c2ccc1)C12CC[NH+](C)C1Nc1c(cccc21)C12CC[NH+](C)C1Nc1ccccc21,"[0, 1, 2, 3, 4, 5]"
C09234,KEGG,"{u'e-': 370, u'H': 52, u'C': 44, u'N': 8}","InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3",2,"[50, 51, 52, 53, 54]","[7.64, 7.06, 6.63, 6.15]",CN1CCC2(C1Nc1ccccc21)c1c2NC3N(C)CCC3(c2ccc1)C12CC[NH+](C)C1Nc1c(cccc21)C12CC[NH+](C)C1Nc1ccccc21,"[0, 1, 2, 3, 4]"
C09235,KEGG,"{u'e-': 154, u'H': 27, u'C': 19, u'N': 2}","InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1",1,"[26, 27]",[8.9],CC[C@]12CCC[NH+](C1)CCc1c(CC2)[nH]c2ccccc12,"[0, 1]"
C09236,KEGG,"{u'e-': 206, u'H': 29, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1",1,"[28, 29, 30, 31]","[11.15, 3.71, 0.72]",CC[C@H]1C[NH+]2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc1ccccc31,"[0, 1, 2, 3]"
C09237,KEGG,"{u'e-': 262, u'H': 33, u'C': 31, u'O': 2, u'N': 4}","InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1",1,"[32, 33]",[7.44],COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12,"[0, 1]"
C09238,KEGG,"{u'e-': 150, u'H': 13, u'C': 18, u'O': 1, u'N': 3}","InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2",1,"[12, 13, 14]","[13.44, 2.42]",O=c1n2CCc3c([nH]c4ccccc34)c2nc2ccccc12,"[-1, 0, 1]"
C09239,KEGG,"{u'e-': 166, u'H': 22, u'C': 19, u'O': 2, u'N': 2}","InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12?,15-,17+,18+/m1/s1",1,"[21, 22, 23]","[9.55, 6.64]",C/C=C\1/CN2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2CC1[C@H]3CO,"[-1, 0, 1]"
C09240,KEGG,"{u'e-': 144, u'H': 16, u'C': 19, u'N': 2}","InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2",0,"[16, 17]",[3.71],C1CCc2cc3c4nc5ccccc5c4ccn3cc2C1,"[0, 1]"
C09241,KEGG,"{u'e-': 184, u'H': 20, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1",0,"[20, 21]",[3.41],COC(=O)C1=CO[C@@H](C)[C@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12,"[0, 1]"
C09242,KEGG,"{u'e-': 332, u'H': 50, u'C': 40, u'O': 2, u'N': 4}","InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29?,30+,32-,35+,36?,39-/m0/s1",2,"[48, 49, 50]","[9.07, 7.64]",CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2cc(ccc12)[C@H]1CC2C([C@@H](Cc3c1[nH]c1ccccc31)[NH+](C)C/C/2=C/C)C(=O)OC,"[0, 1, 2]"
C09243,KEGG,"{u'e-': 116, u'H': 17, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1",1,"[16, 17]",[9.11],COc1ccc2c([nH]c3c2CC[NH2+][C@@H]3C)c1,"[0, 1]"
C09244,KEGG,"{u'e-': 180, u'H': 25, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1",1,"[24, 25]",[9.08],CC[C@@]12CC(C(=O)OC)C3=Nc4ccccc4[C@]43CC[NH+](CC=C1)[C@@H]24,"[0, 1]"
C09245,KEGG,"{u'e-': 128, u'C': 11, u'Cl': 1, u'H': 7, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)",1,"[6, 7]",[10.85],NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1,"[-1, 0]"
C09246,KEGG,"{u'e-': 328, u'H': 46, u'C': 40, u'O': 2, u'N': 4}","InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1",0,"[46, 47]",[1.52],C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\CO)/C2)C1=CN2[C@H]5C(=CN([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C/C/1=C/CO)c1ccccc21,"[2, 3]"
C09247,KEGG,"{u'e-': 276, u'H': 18, u'C': 30, u'O': 6, u'N': 4}","InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1",0,"[18, 19, 20]","[3.85, 3.25]",[O-]C(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2=CC(=C3C=C4N([C@@H](Cc5c4[nH]c4ccccc54)C(=O)[O-])C3=O)C(=O)N12,"[-2, -1, 0]"
C09248,KEGG,"{u'e-': 256, u'H': 39, u'C': 29, u'O': 3, u'N': 3}","InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1",3,"[36, 37, 38, 39]","[9.76, 9.11, 8.0]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccc(O)cc21,"[-1, 0, 1, 2]"
C09249,KEGG,"{u'e-': 230, u'H': 29, u'C': 29, u'N': 4}","InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1",1,"[28, 29, 30, 31]","[13.61, 6.98, 5.47]",CC=C1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1,"[0, 1, 2, 3]"
C09250,KEGG,"{u'e-': 242, u'H': 36, u'C': 30, u'N': 4}","InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1",2,"[34, 35, 36]","[8.11, 7.22]",C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2[NH+](CCc3c2[nH]c2ccccc32)C[C@@H]1C=C,"[0, 1, 2]"
C09251,KEGG,"{u'e-': 190, u'H': 27, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1",1,"[26, 27, 28]","[10.52, 6.98]",CC[C@@]12CCC[NH+]3CCc4c([C@H]13)n(c1ccccc41)[C@](O)(C2)C(=O)OC,"[0, 1, 2]"
C09252,KEGG,"{u'e-': 378, u'H': 54, u'C': 43, u'O': 5, u'N': 4}","InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28?,31+,35+,37-,40-,43+/m0/s1",2,"[52, 53, 54]","[8.53, 7.56]",CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc([C@H]6CC7[C@@H]([C@@H](Cc8c6[nH]c6ccccc86)[NH+](C)C/C/7=C/C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC,"[0, 1, 2]"
C09253,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14?,17-,19?/m1/s1",1,"[24, 25, 26]","[12.33, 6.71]",COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)C(=O)CC1C(=CC)C[NH+]2C,"[0, 1, 2]"
C09254,KEGG,"{u'e-': 384, u'H': 52, u'C': 43, u'O': 6, u'N': 4}","InChI=1S/C43H50N4O6/c1-50-26-7-8-29-31(19-26)47-24-38(20-25-21-39-12-17-52-32(39)9-14-45-16-11-42(29,36(39)45)43(25,47)49)23-46-15-10-41-28-5-3-4-6-30(28)44-33(41)27(34(48)51-2)22-40(35(41)46)13-18-53-37(38)40/h3-8,19,25,32,35-37,44,49H,9-18,20-24H2,1-2H3/t25?,32-,35-,36-,37-,38-,39+,40-,41-,42+,43+/m0/s1",3,"[49, 50, 51, 52]","[12.45, 10.25, 9.64]",COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(CC4C[C@]56CCO[C@H]5CC[NH+]5CC[C@]7([C@H]65)c5c(cc(OC)cc5)N(C2)[C@@]47O)C[NH+]2CC[C@@]4([C@H]32)C1=Nc1ccccc41,"[-1, 0, 1, 2]"
C09255,KEGG,"{u'e-': 202, u'H': 25, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1",2,"[23, 24, 25]","[8.86, 8.09]",C[NH+]1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O,"[-1, 0, 1]"
C09256,KEGG,"{u'e-': 190, u'H': 27, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",1,"[26, 27]",[7.65],COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[0, 1]"
C09257,KEGG,"{u'e-': 302, u'H': 34, u'C': 26, u'O': 14}","InChI=1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,25+/m1/s1",4,"[30, 31, 32, 33, 34]","[13.8, 13.16, 12.49, 11.94]",CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H]1Cc2c(O1)cc1oc(=O)ccc1c2,"[-4, -3, -2, -1, 0]"
C09258,KEGG,"{u'e-': 174, u'H': 20, u'C': 19, u'O': 5}","InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1",0,[20],[],CC(=CC(=O)O[C@H]1Cc2c(OC1(C)C)cc1oc(=O)ccc1c2)C,[0]
C09259,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1",1,"[13, 14]",[13.82],CC1(C)Oc2c(C[C@@H]1O)cc1ccc(=O)oc1c2,"[-1, 0]"
C09260,KEGG,"{u'e-': 206, u'H': 24, u'C': 21, u'O': 7}","InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1",0,[24],[],CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1,[0]
C09261,KEGG,"{u'e-': 226, u'H': 26, u'C': 24, u'O': 7}","InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1",0,[26],[],CC(=CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2c1c1c(ccc(=O)o1)cc2)C,[0]
C09262,KEGG,"{u'e-': 212, u'H': 22, u'C': 21, u'O': 8}","InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1",0,[22],[],CC1OC1(C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1,[0]
C09263,KEGG,"{u'e-': 92, u'H': 6, u'C': 9, u'O': 4}","InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",2,"[4, 5, 6]","[12.27, 7.91]",Oc1c(O)cc2ccc(=O)oc2c1,"[-2, -1, 0]"
C09264,KEGG,"{u'e-': 178, u'H': 16, u'C': 15, u'O': 9}","InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",3,"[13, 14, 15, 16]","[13.2, 12.2, 8.12]",OC[C@H]1O[C@@H](Oc2c(O)cc3oc(=O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09265,KEGG,"{u'e-': 108, u'H': 8, u'C': 10, u'O': 5}","InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3",2,"[6, 7, 8]","[13.03, 8.62]",COc1c(O)c(O)c2oc(=O)ccc2c1,"[-2, -1, 0]"
C09266,KEGG,"{u'e-': 194, u'H': 18, u'C': 16, u'O': 10}","InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13-,16+/m1/s1",3,"[15, 16, 17, 18]","[13.2, 12.2, 7.62]",COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2oc(=O)ccc2c1,"[-3, -2, -1, 0]"
C09267,KEGG,"{u'e-': 168, u'H': 22, u'C': 19, u'O': 4}","InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3",0,[22],[],CC(C)(O)C1Cc2c(O1)cc1oc(=O)c(cc1c2)C(C)(C)C=C,[0]
C09268,KEGG,"{u'e-': 92, u'H': 8, u'C': 10, u'O': 3}","InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",0,[8],[],COc1cc2c(ccc(=O)o2)cc1,[0]
C09269,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3",0,[14],[],CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,[0]
C09270,KEGG,"{u'e-': 204, u'H': 22, u'C': 21, u'O': 7}","InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1",0,[22],[],CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1,[0]
C09271,KEGG,"{u'e-': 116, u'H': 10, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3",1,"[9, 10]",[11.21],COc1cc(OC)c(O)c2c1ccc(=O)o2,"[-1, 0]"
C09272,KEGG,"{u'e-': 174, u'H': 20, u'C': 19, u'O': 5}","InChI=1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1",0,[20],[],CC(=CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc1c2oc(=O)cc1)C,[0]
C09273,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3",0,[14],[],COc1c2oc(=O)ccc2cc2c1OC(C)(C)C=C2,[0]
C09274,KEGG,"{u'e-': 168, u'H': 27, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1",1,"[26, 27]",[8.99],CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2cc(OC)ccc12,"[0, 1]"
C09275,KEGG,"{u'e-': 216, u'H': 25, u'C': 25, u'O': 5}","InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3",1,"[24, 25, 26]","[8.14, 6.96]",CC(C)CC(=O)c1c([O-])c2c(oc(=O)cc2c2ccccc2)c(CC=C(C)C)c1O,"[-2, -1, 0]"
C09276,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1",0,[14],[],CC(C)(O)[C@@H]1Cc2c(O1)cc1oc(=O)ccc1c2,[0]
C09277,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1",0,[12],[],COc1c(cc2ccc(=O)oc2c1)[C@@H]1OC(=O)[C@@]2(C)O[C@@H]12,[0]
C09278,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1",0,[14],[],CC(C)(O)[C@H]1Cc2c(O1)cc1oc(=O)ccc1c2,[0]
C09279,KEGG,"{u'e-': 216, u'H': 24, u'C': 20, u'O': 9}","InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1",2,"[22, 23, 24]","[13.2, 12.21]",CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(O1)cc1oc(=O)ccc1c2,"[-2, -1, 0]"
C09280,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3",0,[16],[],COc1c(CC=C(C)C)c2c(ccc(=O)o2)cc1,[0]
C09281,KEGG,"{u'e-': 160, u'H': 22, u'C': 19, u'O': 3}","InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+",1,"[21, 22]",[7.64],CC(=CCC/C(=C/Cc1cc2c(oc(=O)cc2)cc1O)/C)C,"[-1, 0]"
C09282,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1",0,[14],[],CC1(C)O[C@H]1COc1c2ccoc2cc2c1ccc(=O)o2,[0]
C09283,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3",0,[14],[],COc1c(oc2cc3c(ccc(=O)o3)cc12)C(C)C,[0]
C09284,KEGG,"{u'e-': 204, u'H': 22, u'C': 21, u'O': 7}","InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1",0,[22],[],CC(=O)O[C@H]1[C@H](Oc2c1c1c(cc2)ccc(=O)o1)C(C)(C)OC(=O)C=C(C)C,[0]
C09285,KEGG,"{u'e-': 128, u'H': 10, u'C': 13, u'O': 5}","InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3",0,[10],[],COc1c2occc2c2oc(=O)ccc2c1OC,[0]
C09286,KEGG,"{u'e-': 268, u'H': 40, u'C': 30, u'O': 6}","InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1",0,[40],[],C[C@H]1[C@@H]2CC[C@](C)(O)[C@@H]3[C@H]4[C@H]5C=C(C)[C@@]6([C@H]7OC(=O)[C@@H](C)[C@@H]7CC[C@](C)(O)[C@H]56)[C@H]4C(=C3[C@H]2OC1=O)C,[0]
C09287,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1",0,[18],[],C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C,[0]
C09288,KEGG,"{u'e-': 210, u'H': 23, u'C': 19, u'O': 7, u'Cl': 1}","InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1",2,"[21, 22, 23]","[13.89, 11.83]",C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09289,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1",0,[20],[],C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12,[0]
C09290,KEGG,"{u'e-': 188, u'H': 26, u'C': 19, u'O': 6}","InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1",0,[26],[],CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/CO)/CO,[0]
C09291,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1",1,"[19, 20]",[13.66],C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@@H](O)[C@@H]3O[C@@H]3[C@@H]12,"[-1, 0]"
C09292,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1",0,[18],[],C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09293,KEGG,"{u'e-': 162, u'H': 20, u'C': 17, u'O': 5}","InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1",0,[20],[],C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09294,KEGG,"{u'e-': 174, u'H': 20, u'C': 15, u'O': 8}","InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1",3,"[17, 18, 19, 20]","[13.43, 12.73, 12.01]",C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)C3C[C@@]12[C@@H](O)C(=O)O3,"[-3, -2, -1, 0]"
C09295,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1",0,[22],[],C[C@@]1(O)CCC[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12,[0]
C09296,KEGG,"{u'e-': 294, u'H': 40, u'C': 29, u'O': 10}","InChI=1S/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3/b14-10-/t15?,19-,20+,21-,22+,23-,24+,28+,29+/m1/s1",0,[40],[],CCC(C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@H]2[C@H](OC(=O)/C(=C\C)/C)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C)[C@H]12,[0]
C09297,KEGG,"{u'e-': 188, u'H': 26, u'C': 19, u'O': 6}","InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1",0,[26],[],CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/CO)/C,[0]
C09298,KEGG,"{u'e-': 170, u'H': 20, u'C': 17, u'O': 6}","InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1",1,"[19, 20]",[13.83],CC(=O)O[C@H]1C[C@H]2[C@]3(CO3)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@]2(O)C1=C,"[-1, 0]"
C09299,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1",0,[22],[],C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2OC(=O)C)OC1=O,[0]
C09300,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1",0,[18],[],C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O,[0]
C09301,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1",0,[20],[],C[C@H]1[C@@H]2CC[C@](C)(O)C3=CCC(=C3[C@H]2OC1=O)C,[0]
C09302,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1",1,"[17, 18]",[13.77],C[C@]12O[C@H]1[C@H]1O[C@]31[C@H]2[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]3(C)O,"[-1, 0]"
C09303,KEGG,"{u'e-': 162, u'H': 20, u'C': 17, u'O': 5}","InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1",0,[20],[],CC(=O)O[C@H]1CC(=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C,[0]
C09304,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1",0,[20],[],C/C/1=C\CC/C(=C/[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C)/CO,[0]
C09305,KEGG,"{u'e-': 96, u'H': 6, u'C': 11, u'O': 3}",InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H,0,[6],[],O=c1oc2c(cc1)cc1ccoc1c2,[0]
C09306,KEGG,"{u'e-': 32, u'S': 1, u'O': 2}",InChI=1S/O2S/c1-3-2,0,[0],[],O=S=O,[0]
C09307,KEGG,"{u'e-': 204, u'H': 22, u'C': 21, u'O': 7}","InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1",0,[22],[],C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2c1c1c(ccc(=O)o1)cc2,[0]
C09308,KEGG,"{u'e-': 190, u'H': 24, u'C': 21, u'O': 5}","InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1",0,[24],[],CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)cc1oc(=O)c(cc1c2)C(C)(C)C=C,[0]
C09309,KEGG,"{u'e-': 224, u'H': 24, u'C': 20, u'O': 10}","InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1",2,"[22, 23, 24]","[13.17, 12.2]",CC(C)(O)[C@@H]1Cc2c(O1)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1oc(=O)ccc1c2,"[-2, -1, 0]"
C09310,KEGG,"{u'e-': 204, u'H': 22, u'C': 21, u'O': 7}","InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1",0,[22],[],CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2c1c1c(ccc(=O)o1)cc2,[0]
C09311,KEGG,"{u'e-': 108, u'H': 10, u'C': 11, u'O': 4}","InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",0,[10],[],COc1c(OC)cc2ccc(=O)oc2c1,[0]
C09312,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3",0,[12],[],CC1(C)Oc2c(C=C1)c1c(ccc(=O)o1)cc2,[0]
C09313,KEGG,"{u'e-': 124, u'H': 12, u'C': 12, u'O': 5}","InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3",0,[12],[],COc1c(OC)c(OC)c2ccc(=O)oc2c1,[0]
C09314,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3",0,[12],[],Cc1cc2cc3c(oc(=O)cc3C)c(C)c2o1,[0]
C09315,KEGG,"{u'e-': 84, u'H': 6, u'C': 9, u'O': 3}","InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",1,"[5, 6]",[7.84],Oc1cc2c(cc1)ccc(=O)o2,"[-1, 0]"
C09316,KEGG,"{u'e-': 206, u'H': 24, u'C': 21, u'O': 7}","InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1",0,[24],[],CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1,[0]
C09317,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3",0,[12],[],CC1(C)Oc2c(C=C1)cc1ccc(=O)oc1c2,[0]
C09318,KEGG,"{u'e-': 170, u'H': 18, u'C': 20, u'O': 4}","InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1",1,"[17, 18]",[7.8],CC1(C)Oc2c(C=C1)cc(cc2)[C@@H]1CC(=O)c2c(O1)cc(O)cc2,"[-1, 0]"
C09319,KEGG,"{u'e-': 218, u'H': 28, u'C': 25, u'O': 5}","InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1",3,"[25, 26, 27, 28]","[9.64, 8.96, 7.84]",CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1)C,"[-3, -2, -1, 0]"
C09320,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1",3,"[11, 12, 13, 14]","[10.81, 9.73, 9.15]",O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,"[-3, -2, -1, 0]"
C09321,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+",1,"[11, 12]",[7.19],Oc1ccccc1C(=O)C=Cc1ccccc1,"[-1, 0]"
C09322,KEGG,"{u'e-': 164, u'H': 18, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1",2,"[16, 17, 18]","[9.93, 9.21]",COc1c(O)cc2C[C@@H]3[NH2+]CCc4cc5c(OCO5)c(c2c1)c34,"[-1, 0, 1]"
C09323,KEGG,"{u'e-': 388, u'H': 52, u'C': 42, u'O': 9, u'N': 2}","InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1",1,"[51, 52, 53]","[8.18, 6.76]",COc1c(OC)cc(Oc2c(OC)cc3c(C[C@@H]4[NH+](C)CCc5c4c3c(OC)c(OC)c5OC)c2)c(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)c1,"[1, 2, 3]"
C09324,KEGG,"{u'e-': 202, u'H': 22, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1",1,"[21, 22]",[7.43],COc1c(OC)cc2[C@@H]([C@H]3OC(=O)c4c3ccc3c4OCO3)[NH+](C)CCc2c1,"[0, 1]"
C09325,KEGG,"{u'e-': 184, u'H': 24, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1",2,"[22, 23, 24]","[9.85, 8.7]",COc1c(O)c2c(CC[C@]34[NH2+]CC[C@]23CC(=O)C(=C4OC)OC)cc1,"[-1, 0, 1]"
C09326,KEGG,"{u'e-': 178, u'H': 18, u'C': 19, u'O': 4, u'N': 2}","InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1",1,"[17, 18, 19]","[9.67, 3.58]",COc1c(O)cc2c(CCn3c(=O)c4c(cc23)c(cnc4)[C@@H](C)O)c1,"[-1, 0, 1]"
C09327,KEGG,"{u'e-': 258, u'H': 37, u'C': 28, u'O': 5, u'N': 2}","InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1",3,"[34, 35, 36, 37, 38]","[10.25, 9.57, 8.17, 6.09]",CC[C@H]1C[NH+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12,"[-2, -1, 0, 1, 2]"
C09328,KEGG,"{u'e-': 256, u'H': 39, u'C': 29, u'O': 3, u'N': 3}","InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1",3,"[36, 37, 38, 39]","[10.16, 9.24, 8.22]",CC[C@H]1C[NH+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[-1, 0, 1, 2]"
C09329,KEGG,"{u'e-': 168, u'H': 16, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3",1,"[15, 16, 17]","[9.67, 3.77]",COc1c(O)cc2c(CCn3c(=O)c4c(cc23)c(C=C)cnc4)c1,"[-1, 0, 1]"
C09330,KEGG,"{u'e-': 268, u'H': 31, u'C': 25, u'O': 10, u'N': 1}","InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1",3,"[28, 29, 30, 31, 32]","[13.2, 12.21, 9.8, 0.05]",COc1c(O)cc2[C@H]3C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)N3CCc2c1,"[-3, -2, -1, 0, 1]"
C09331,KEGG,"{u'e-': 222, u'H': 29, u'C': 23, u'O': 6, u'N': 1}","InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1",0,"[29, 30]",[6.23],CO[C@H]1O[C@@H]2[C@H](N(C)CCc3cc(OC)c(OC)cc23)c2c1c(OC)c(OC)cc2,"[0, 1]"
C09332,KEGG,"{u'e-': 302, u'H': 27, u'C': 24, u'O': 9, u'N': 8}","InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)",0,"[27, 28, 29, 30, 31, 32]","[6.99, 5.53, 4.0, 3.39, 2.81]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])N2)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C09333,KEGG,"{u'e-': 172, u'H': 20, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15?/m1/s1",2,"[18, 19, 20]","[10.17, 8.05]",COc1c(O)cc2[C@H]3C[NH+](C)C(Cc2c1)c1cc2c(OCO2)cc31,"[-1, 0, 1]"
C09334,KEGG,"{u'e-': 172, u'H': 20, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1",1,"[19, 20]",[7.36],COC1=C[C@]23CC[NH+](C)[C@H](Cc4cc5c(OCO5)cc24)C3=CC1=O,"[0, 1]"
C09335,KEGG,"{u'e-': 218, u'H': 30, u'C': 25, u'O': 4, u'N': 1}","InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1",2,"[28, 29, 30]","[9.43, 8.63]",COc1cc(C)c(c2cccc(OC)c12)c1c2C[C@H](C)[NH2+][C@@H](C)c2c(OC)cc1O,"[-1, 0, 1]"
C09336,KEGG,"{u'e-': 200, u'H': 21, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3",0,[21],[],COC1N(C)c2c3cc4OCOc4cc3ccc2c2c1c(OC)c(OC)cc2,[0]
C09337,KEGG,"{u'e-': 182, u'H': 30, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1",2,"[28, 29, 30]","[10.1, 8.16]",CC[C@H]1C[NH+]2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO,"[-1, 0, 1]"
C09338,KEGG,"{u'e-': 148, u'H': 16, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1",2,"[14, 15, 16]","[9.94, 9.21]",Oc1cc2c(cc1)c1c3[C@@H](C2)[NH2+]CCc3cc2c1OCO2,"[-1, 0, 1]"
C09339,KEGG,"{u'e-': 140, u'H': 16, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1",1,"[15, 16]",[9.49],C1Oc2c(O1)c1c3[C@@H](Cc4ccccc14)[NH2+]CCc3c2,"[0, 1]"
C09340,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m1/s1",3,"[17, 18, 19, 20]","[10.31, 9.63, 7.2]",COc1c(O)c2c3[C@@H](Cc4c2cc(O)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1]"
C09341,KEGG,"{u'e-': 190, u'H': 26, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3",1,"[25, 26]",[7.17],COc1c(OC)cc2C3Cc4cc(OC)c(OC)cc4C(Cc2c1)[NH+]3C,"[0, 1]"
C09342,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1",2,"[22, 23, 24]","[10.23, 8.35]",COc1c(OC)cc2[C@@H](Cc3ccc(O)cc3)[NH+](C)CCc2c1,"[-1, 0, 1]"
C09343,KEGG,"{u'e-': 176, u'H': 15, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3",1,"[14, 15, 16]","[9.02, 3.66]",COc1cc2ccnc3c2c(c1OC)c1cc(OC)c(O)cc1C3=O,"[-1, 0, 1]"
C09344,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1",0,[18],[],C[C@H]1[C@H]2[C@H](OC1=O)C1=C(C)C(=O)C=C[C@]1(C)C[C@@H]2O,[0]
C09345,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1",0,[20],[],C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1,[0]
C09346,KEGG,"{u'e-': 150, u'H': 20, u'C': 15, u'O': 5}","InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1",1,"[19, 20]",[13.5],C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@@H](O)[C@@H]3O[C@@H]3[C@@H]12,"[-1, 0]"
C09347,KEGG,"{u'e-': 158, u'H': 11, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3",0,"[11, 12]",[2.83],COc1c2OCOc2c2c3ccccc3C(=O)c3c2c1ccn3,"[0, 1]"
C09348,KEGG,"{u'e-': 100, u'H': 11, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3",0,"[11, 12]",[6.22],COc1cc2ccncc2cc1OC,"[0, 1]"
C09349,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1",0,[20],[],C/C/1=C/[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@H]2[C@H](C1)OC(=O)C2=C,[0]
C09350,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1",0,[22],[],C[C@H]1CCC[C@@H]2C[C@@]3(C[C@]12C)C(=C)COC3=O,[0]
C09351,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1",0,[22],[],C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C[C@H]2OC(=O)C(=C)[C@H]12)CO,[0]
C09352,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1",4,"[36, 37, 38, 39, 40]","[9.4, 8.75, 8.2, 7.38]",COc1c(O)c2c3[C@H](Cc4cc(Oc5c(OC)cc6CC[NH+](C)[C@@H](Cc7ccc(O2)cc7)c6c5)c(O)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1, 2]"
C09353,KEGG,"{u'e-': 182, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1",0,[20],[],CC(=C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C[C@H]2OC(=O)C(=C)[C@H]12)C,[0]
C09354,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1",1,"[17, 18]",[13.77],C[C@@]12O[C@@H]1[C@@H]1O[C@@]31[C@H]2[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]3(C)O,"[-1, 0]"
C09355,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4+,9-7+/t11-,12-,13+,14+/m1/s1",0,[20],[],C/C/1=C\C[C@@H](O)/C(=C/[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C)/C,[0]
C09356,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18-/m1/s1",0,[24],[],CC(=O)O[C@@H]1/C=C(\C)/[C@@H](C/C=C(\C)/C[C@@H]2OC(=O)C(=C)[C@@H]12)OC(=O)C,[0]
C09357,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1",3,"[39, 40, 41, 42]","[8.94, 8.35, 7.78]",COc1c2Oc3c4[C@@H](Cc5cc(Oc6ccc(C[C@@H]7[NH+](C)CCc(c1)c7c2)cc6)c(O)cc5)[NH+](C)CCc4cc(OC)c3OC,"[-1, 0, 1, 2]"
C09358,KEGG,"{u'e-': 166, u'H': 19, u'C': 15, u'O': 5, u'Cl': 1}","InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1",1,"[18, 19]",[13.55],C[C@H](O)[C@@H]1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@]31O[C@@H]3[C@@H](Cl)[C@]2(C)O,"[-1, 0]"
C09359,KEGG,"{u'e-': 228, u'H': 24, u'C': 19, u'O': 7, u'Cl': 2}","InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1",2,"[22, 23, 24]","[12.84, 11.79]",C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09360,KEGG,"{u'e-': 184, u'H': 18, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1",1,"[17, 18]",[12.89],COc1ccc2cc3c4cc5c(OCO5)cc4C(O)C[n+]3cc2c1OC,"[0, 1]"
C09361,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1",0,[28],[],CC(=O)O[C@H]1C/C=C(\C)/C[C@@H](OC(=O)/C(=C/CO)/C)[C@@H]2[C@H](OC(=O)C2=C)/C=C\1/C,[0]
C09362,KEGG,"{u'e-': 202, u'H': 26, u'C': 20, u'O': 7}","InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1",1,"[25, 26]",[13.52],C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO)/CO,"[-1, 0]"
C09363,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1",1,"[17, 18]",[12.97],C[C@@]12[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@H]3CO[C@H](CC1=O)[C@]23O,"[-1, 0]"
C09364,KEGG,"{u'e-': 192, u'H': 18, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1",1,"[17, 18]",[7.43],C[NH+]1CCc2cc3c(OCO3)cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1,"[0, 1]"
C09365,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",3,"[19, 20, 21, 22]","[10.11, 9.48, 7.11]",COc1c(O)cc2C[C@@H]3[NH+](C)CCc4cc(O)c(OC)c(c2c1)c34,"[-2, -1, 0, 1]"
C09366,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",2,"[20, 21, 22, 23]","[10.31, 9.64, 6.86]",COc1c(O)cc2c(C[C@@H]3[NH+](C)CCc4cc(OC)c(O)c2c34)c1,"[-1, 0, 1, 2]"
C09367,KEGG,"{u'e-': 172, u'H': 20, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1",2,"[18, 19, 20]","[9.49, 7.12]",COc1c(O)c2c(C[C@@H]3[NH+](C)CCc4cc5c(OCO5)c2c34)cc1,"[-1, 0, 1]"
C09368,KEGG,"{u'e-': 142, u'H': 18, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1",2,"[16, 17, 18]","[10.03, 9.11]",COc1c(O)c2c3[C@@H](Cc4ccccc24)[NH2+]CCc3c1,"[-1, 0, 1]"
C09369,KEGG,"{u'e-': 338, u'H': 41, u'C': 38, u'O': 7, u'N': 2}","InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1",1,"[40, 41, 42]","[7.98, 5.49]",COc1c2Oc3c4[C@@H](Cc5c(OC)c(Oc6ccc(CC7=NCCc(c1)c7c2)cc6)c(OC)cc5)[NH+](C)CCc4cc(OC)c3OC,"[0, 1, 2]"
C09370,KEGG,"{u'e-': 320, u'H': 35, u'C': 36, u'O': 7, u'N': 2}","InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1",2,"[33, 34, 35]","[8.75, 8.13]",COc1c2O[C@H]3[C@@]45CC[NH+](C)[C@@H](Cc(cc1)c24)[C@H]5C[C@]13N2CCc3c4C2=C(C1=O)c1c(Oc4c(OC)cc3)c(O)c(OC)cc1,"[-1, 0, 1]"
C09371,KEGG,"{u'e-': 198, u'H': 25, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1",1,"[24, 25, 26]","[9.26, 6.05]",COc1c(OC)c2c(C[C@@H]3N(CCc4cc(OC)c(OC)c(O)c34)C2)cc1,"[-1, 0, 1]"
C09372,KEGG,"{u'e-': 192, u'H': 18, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1",1,"[17, 18]",[7.43],C[NH+]1CCc2cc3c(OCO3)cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1,"[0, 1]"
C09373,KEGG,"{u'e-': 170, u'H': 20, u'C': 17, u'O': 6}","InChI=1S/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1",1,"[19, 20]",[13.42],CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O,"[-1, 0]"
C09374,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1",0,[22],[],C[C@H]1C[C@H](OC(=O)C)[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O,[0]
C09375,KEGG,"{u'e-': 120, u'H': 20, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1",1,"[19, 20]",[8.79],COc1c(OC)cc2[C@H](C)[NH+](C)CCc2c1,"[0, 1]"
C09376,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1",0,[22],[],CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C2COC1=O,[0]
C09377,KEGG,"{u'e-': 182, u'H': 23, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-23-16-5-4-12-6-7-21-11-14-10-18(25-3)17(24-2)9-13(14)8-15(21)19(12)20(16)22/h4-5,9-10,15,22H,6-8,11H2,1-3H3/t15-/m0/s1",1,"[22, 23, 24]","[9.22, 6.45]",COc1c(O)c2c(CCN3Cc4cc(OC)c(OC)cc4C[C@@H]23)cc1,"[-1, 0, 1]"
C09378,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1",0,[20],[],C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O,[0]
C09379,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1",1,"[17, 18]",[12.84],CC(=C)[C@@H]1[C@@H]2C[C@@]3(C)[C@@]4(CO4)[C@@H]4O[C@@H]4[C@@]3(O)[C@H]1C(=O)O2,"[-1, 0]"
C09380,KEGG,"{u'e-': 180, u'H': 20, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1",2,"[18, 19, 20]","[9.9, 9.12]",COc1c(O)cc2C[C@@H]3[NH2+]CCc4c3c(c3OCOc3c4OC)c2c1,"[-1, 0, 1]"
C09381,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1",1,"[19, 20]",[13.93],C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O,"[-1, 0]"
C09382,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1",0,[20],[],C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2CC1)/C,[0]
C09383,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1",0,[20],[],CC1=CCC[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12,[0]
C09384,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1",0,[20],[],C[C@]12CCCC(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2,[0]
C09385,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1",0,[22],[],OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,[0]
C09386,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1",0,[20],[],C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O,[0]
C09387,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1",0,[18],[],C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C,[0]
C09388,KEGG,"{u'e-': 182, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1",0,[20],[],CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C/C(=C/[C@H]3OC(=O)C(=C)[C@H]13)/C)OC2=O,[0]
C09389,KEGG,"{u'e-': 172, u'H': 20, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1",2,"[18, 19, 20]","[9.7, 7.07]",COc1c(O)cc2C[C@@H]3[NH+](C)CCc4cc5c(OCO5)c(c2c1)c34,"[-1, 0, 1]"
C09390,KEGG,"{u'e-': 252, u'H': 40, u'C': 28, u'O': 4, u'N': 2}","InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1",3,"[37, 38, 39, 40]","[10.15, 9.24, 8.0]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc12,"[-1, 0, 1, 2]"
C09391,KEGG,"{u'e-': 322, u'H': 40, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1",2,"[38, 39, 40]","[8.49, 7.87]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5cc6c(OCO6)c(Oc6c(OC)cc7CC[NH+](C)[C@H](Cc(cc1)c2)c7c6)c45)cc3,"[0, 1, 2]"
C09392,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1",1,"[15, 16]",[13.39],CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(=CC2=O)CO,"[-1, 0]"
C09393,KEGG,"{u'e-': 194, u'H': 19, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19?,20-/m1/s1",2,"[17, 18, 19, 20]","[12.92, 10.08, 4.97]",COc1c(O)cc2c(CCN(C)[C@@]32C(O)c2c(ccc4c2OCO4)C3=O)c1,"[-2, -1, 0, 1]"
C09394,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1",0,[18],[],C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C,[0]
C09395,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-16-8-11(2)6-7-15(22)12(3)9-17-18(16)13(4)19(23)25-17/h5-6,9,15-18,21-22H,4,7-8,10H2,1-3H3/b11-6+,12-9+,14-5-/t15-,16-,17-,18-/m1/s1",0,[26],[],C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/C[C@@H](O)/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09396,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3/t11-,12-,14+,15+/m1/s1",0,[18],[],C[C@]12CCC3=CC[C@H]4[C@@H](C[C@@]3(CO1)O2)OC(=O)C4=C,[0]
C09397,KEGG,"{u'e-': 154, u'H': 16, u'C': 15, u'O': 6}","InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1",1,"[15, 16]",[13.68],C[C@@H]1[C@@H]2[C@H](C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@H]2OC3=O)OC1=O,"[-1, 0]"
C09398,KEGG,"{u'e-': 164, u'H': 17, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1",1,"[16, 17, 18]","[8.62, 6.28]",CN1CCc2c3[C@@H]1Cc1cc4c(OCO4)cc1Oc3c(O)cc2,"[-1, 0, 1]"
C09399,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1",0,[22],[],CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12,[0]
C09400,KEGG,"{u'e-': 174, u'H': 21, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1",1,"[20, 21, 22]","[8.62, 6.31]",COc1c(OC)cc2Oc3c(O)ccc4c3[C@H](Cc2c1)N(C)CC4,"[-1, 0, 1]"
C09401,KEGG,"{u'e-': 230, u'H': 26, u'C': 22, u'O': 9}","InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15-,16+,17+,18+,19-,22-/m1/s1",0,[26],[],CC(=O)OC/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2[C@H]2O[C@H]2/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/CO,[0]
C09402,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20?/m0/s1",0,[22],[],CC(=CC(=O)O[C@H]1CC2=C[C@@H](CC3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O)C,[0]
C09403,KEGG,"{u'e-': 190, u'H': 20, u'C': 19, u'O': 7}","InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19?/m0/s1",0,[20],[],CC(=C)C(=O)O[C@H]1CC2=C[C@@H](CC3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,[0]
C09404,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1",0,[16],[],C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C(=O)C=C2,[0]
C09405,KEGG,"{u'e-': 246, u'H': 28, u'C': 23, u'O': 10}","InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1",0,[28],[],COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]1OC(=O)C,[0]
C09406,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1",0,[18],[],CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@H]1CCC2=C,[0]
C09407,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1",1,"[23, 24]",[11.26],CC(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(=C[C@H]3OC(=O)[C@@]1(C)[C@H]23)C,"[-1, 0]"
C09408,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3/t9-,12-,13-,15+/m0/s1",0,[20],[],C[C@H]1CCCC2=C[C@@H]3OC(=O)C(=C)[C@@H]3C[C@]12C,[0]
C09409,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1",0,[22],[],C[C@H]1CCC[C@@H]2C[C@@H]3OC(=O)C(=C3C[C@]12C)C,[0]
C09410,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1",1,"[21, 22]",[8.76],COc1c2Oc3cc(OC)c(OC)cc3C[C@@H]3[NH2+]CCc(cc1)c23,"[0, 1]"
C09411,KEGG,"{u'e-': 182, u'H': 23, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1",0,"[23, 24]",[6.57],COc1c(OC)cc2Oc3c(OC)ccc4c3[C@H](Cc2c1)N(C)CC4,"[0, 1]"
C09412,KEGG,"{u'e-': 208, u'H': 26, u'C': 21, u'O': 7}","InChI=1S/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1",0,[26],[],CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(=C)C)[C@@H]2[C@H](OC(=O)C2=C)/C=C\1/C,[0]
C09413,KEGG,"{u'e-': 222, u'H': 28, u'C': 23, u'O': 7}","InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/b13-8-/t15-,16+,17+,18+,19-,23+/m0/s1",0,[28],[],CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C(=C)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09414,KEGG,"{u'e-': 196, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1",0,[28],[],C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=C,[0]
C09415,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1",3,"[37, 38, 39, 40]","[9.52, 8.92, 7.59]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5cc(OC)c(O)c(Oc6c(OC)cc7CC[NH2+][C@H](Cc(cc1)c2)c7c6)c45)cc3,"[-1, 0, 1, 2]"
C09416,KEGG,"{u'e-': 218, u'H': 25, u'C': 20, u'O': 7, u'Cl': 1}","InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1",2,"[23, 24, 25]","[13.65, 12.78]",C/C=C(/C)\C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09417,KEGG,"{u'e-': 240, u'H': 27, u'C': 22, u'O': 8, u'Cl': 1}","InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1",2,"[25, 26, 27]","[13.71, 12.79]",C/C=C(/C)\C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(=O)C)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09418,KEGG,"{u'e-': 308, u'H': 38, u'C': 35, u'O': 6, u'N': 2}","InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1",4,"[34, 35, 36, 37, 38]","[9.62, 9.08, 8.47, 7.55]",COc1c(O)c2c3[C@H](Cc4ccc(Oc5c(O)ccc(C[C@H]6[NH2+]CCc7cc(OC)c(O2)cc67)c5)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1, 2]"
C09419,KEGG,"{u'e-': 334, u'H': 46, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1",3,"[43, 44, 45, 46]","[8.99, 8.43, 7.9]",COc1c(OC)cc2[C@@H](Cc3ccc(Oc4c(O)ccc(C[C@H]5[NH+](C)CCc6cc(OC)c(OC)cc56)c4)cc3)[NH+](C)CCc2c1,"[-1, 0, 1, 2]"
C09420,KEGG,"{u'e-': 256, u'H': 37, u'C': 29, u'O': 4, u'N': 2}","InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1",1,"[36, 37, 38]","[8.05, 6.66]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1c2cc(OC)c(OC)cc2ccn1,"[0, 1, 2]"
C09421,KEGG,"{u'e-': 260, u'H': 42, u'C': 29, u'O': 4, u'N': 2}","InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24?,25-/m0/s1",2,"[40, 41, 42]","[9.39, 8.01]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1[NH2+]CCc2cc(OC)c(OC)cc12,"[0, 1, 2]"
C09422,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1",2,"[18, 19, 20]","[10.0, 8.71]",COc1c(O)cc2CC[NH+]3CC=C4C=C[C@H](O)C[C@]34c2c1,"[-1, 0, 1]"
C09423,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1",1,"[23, 24]",[9.06],CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CCc1cc(OC)c(OC)cc31,"[0, 1]"
C09424,KEGG,"{u'e-': 178, u'H': 26, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1",2,"[24, 25, 26]","[13.81, 8.6]",CO[C@@H]1C[C@]23[NH+](CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31,"[-1, 0, 1]"
C09425,KEGG,"{u'e-': 226, u'H': 25, u'C': 20, u'O': 8, u'Cl': 1}","InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1",2,"[23, 24, 25]","[13.43, 12.29]",C/C=C(/C)\C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09426,KEGG,"{u'e-': 180, u'H': 22, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3",1,"[21, 22]",[7.16],COc1c(OC)cc2C3Cc4cc5c(OCO5)cc4C(Cc2c1)[NH+]3C,"[0, 1]"
C09427,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17-,18+,19+,20+/m0/s1",0,[28],[],C/C=C(/C)\C(=O)O[C@@H]1/C=C(/C)\[C@@H](O)C[C@H](OC(=O)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09428,KEGG,"{u'e-': 224, u'H': 28, u'C': 22, u'O': 8}","InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1",0,[28],[],C/C=C(/C)\C(=O)O[C@@H]1/C=C(/C)\[C@@H](O)C[C@H](OC(=O)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/CO,[0]
C09429,KEGG,"{u'e-': 224, u'H': 28, u'C': 22, u'O': 8}","InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1",0,[28],[],C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1/C=C(/C)\[C@@H](O)C[C@H](OC(=O)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09430,KEGG,"{u'e-': 174, u'H': 15, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1",0,"[15, 16]",[3.53],COc1ccc2c(cn(C)c3c4cc5OCOc5cc4ccc23)c1=O,"[0, 1]"
C09431,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14-,15-,16-/m1/s1",0,[22],[],CC(=O)O[C@@H]1C/C=C(\C)/C[C@@H](O)[C@@H]2[C@H](OC(=O)C2=C)/C=C\1/C,[0]
C09432,KEGG,"{u'e-': 224, u'H': 28, u'C': 22, u'O': 8}","InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18-,19-,20-/m1/s1",0,[28],[],CC(=O)O[C@@H]1C/C=C(\C)/C[C@@H](OC(=O)/C(=C/CO)/CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C\1/C,[0]
C09433,KEGG,"{u'e-': 202, u'H': 26, u'C': 20, u'O': 7}","InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1",0,[26],[],C/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/CC[C@@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09434,KEGG,"{u'e-': 200, u'H': 24, u'C': 20, u'O': 7}","InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1",1,"[23, 24]",[12.86],C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-1, 0]"
C09435,KEGG,"{u'e-': 222, u'H': 26, u'C': 22, u'O': 8}","InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1",1,"[25, 26]",[12.87],C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(=O)C)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-1, 0]"
C09436,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1",0,[28],[],C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@@H](O)C/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09437,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10-/t16-,17+,18-,19?,20-/m0/s1",1,"[27, 28]",[13.58],C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)/C=C(/C)\[C@H](C/C=C(\C)/C1O)OC(=O)C,"[-1, 0]"
C09438,KEGG,"{u'e-': 184, u'H': 19, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1",0,"[19, 20]",[4.34],COc1cc2c3n(C)cc4cc(OC)c(OC)cc4c3ccc2cc1=O,"[0, 1]"
C09439,KEGG,"{u'e-': 224, u'H': 28, u'C': 22, u'O': 8}","InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7+,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1",1,"[27, 28]",[13.68],C[C@H]1O[C@@]1(C)C(=O)OC1C(O)[C@@H]2[C@H](OC(=O)C2=C)/C=C(/C)\[C@H](C/C=C/1\C)OC(=O)C,"[-1, 0]"
C09440,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1",0,[20],[],C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1)/C,[0]
C09441,KEGG,"{u'e-': 364, u'H': 48, u'C': 40, u'O': 8, u'N': 2}","InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1",2,"[46, 47, 48, 49]","[9.92, 8.18, 6.8]",COc1c(OC)cc2[C@H](Cc3c(Oc4c(OC)cc5c(C[C@@H]6[NH+](C)CCc7cc(OC)c(O)c5c67)c4)c(OC)c(OC)cc3)[NH+](C)CCc2c1,"[0, 1, 2, 3]"
C09442,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1",0,[26],[],C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO,[0]
C09443,KEGG,"{u'e-': 208, u'H': 24, u'C': 20, u'O': 8}","InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1",2,"[22, 23, 24]","[13.79, 12.31]",C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09444,KEGG,"{u'e-': 196, u'H': 24, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1",2,"[22, 23, 24]","[13.28, 7.68]",COc1c(OC)cc2c(CC[NH+](C)[C@@]32Cc2c([C@@H]3O)c3c(OCO3)cc2)c1,"[-1, 0, 1]"
C09445,KEGG,"{u'e-': 128, u'H': 20, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1",2,"[18, 19, 20]","[10.09, 7.32]",COc1c(OC)c(O)c2CC[NH+](C)[C@@H](C)c2c1,"[-1, 0, 1]"
C09446,KEGG,"{u'e-': 190, u'H': 26, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1",1,"[25, 26]",[7.1],COc1c(OC)cc2c(C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c2c34)c1,"[0, 1]"
C09447,KEGG,"{u'e-': 208, u'H': 24, u'C': 20, u'O': 8}","InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1",2,"[22, 23, 24]","[13.79, 12.31]",C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09448,KEGG,"{u'e-': 200, u'H': 24, u'C': 20, u'O': 7}","InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1",2,"[22, 23, 24]","[13.81, 12.33]",C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12,"[-2, -1, 0]"
C09449,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1",0,[24],[],C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)CO,[0]
C09450,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1",1,"[17, 18]",[12.29],C[C@@]1(O)[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O,"[-1, 0]"
C09451,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1",1,"[25, 26]",[13.89],C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C=C(C)C,"[-1, 0]"
C09452,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1",1,"[23, 24]",[13.87],C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)[C@@H]1O,"[-1, 0]"
C09453,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1",0,[20],[],C[C@@]1(O)C[C@H](O)[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C,[0]
C09454,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1",0,[20],[],CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)CCC1,[0]
C09455,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1",0,[22],[],CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](OC(=O)C3=C)C=C(C)[C@@H]12,[0]
C09456,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1",0,[20],[],C[C@H]1[C@@H]2[C@@H](C[C@H](C)[C@H]3CC(=O)C(=C3[C@H]2O)C)OC1=O,[0]
C09457,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1",2,"[18, 19, 20]","[9.84, 7.54]",COc1c(O)c2c3[C@@H](CC42C=CC(=O)C=C4)[NH+](C)CCc3c1,"[-1, 0, 1]"
C09458,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1",3,"[39, 40, 41, 42]","[9.66, 8.46, 7.86]",COc1c2Oc3ccc(C[C@H]4[NH+](C)CCc5cc(O)c(OC)c(Oc6c(OC)cc7CC[NH+](C)[C@@H](Cc(cc1)c2)c7c6)c45)cc3,"[-1, 0, 1, 2]"
C09459,KEGG,"{u'e-': 200, u'H': 28, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1",1,"[27, 28]",[7.26],COc1c(OC)c2c(CC[C@]34[NH+](C)CC[C@]23CC(=O)C(=C4OC)OC)cc1,"[0, 1]"
C09460,KEGG,"{u'e-': 104, u'H': 16, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3",1,"[15, 16]",[9.1],COc1c(OC)cc2C[NH2+]CCc2c1,"[0, 1]"
C09461,KEGG,"{u'e-': 348, u'H': 46, u'C': 39, u'O': 7, u'N': 2}","InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1",2,"[44, 45, 46]","[8.5, 7.82]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5cc(OC)c(Oc6c(OC)c(OC)c(OC)c7c6[C@H](Cc(cc1)c2)[NH+](C)CC7)cc45)cc3,"[0, 1, 2]"
C09462,KEGG,"{u'e-': 202, u'H': 22, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1",1,"[21, 22]",[7.43],COc1c(OC)c2c(cc1)[C@@H](OC2=O)[C@@H]1[NH+](C)CCc2cc3c(OCO3)cc12,"[0, 1]"
C09463,KEGG,"{u'e-': 246, u'H': 28, u'C': 23, u'O': 10}","InChI=1S/C23H28O10/c1-11(2)20(27)30-15-9-23(6,32-13(4)25)16(26)7-8-22(5)19(33-22)18-17(15)14(21(28)31-18)10-29-12(3)24/h15,18-19H,1,7-10H2,2-6H3/t15-,18-,19+,22+,23+/m0/s1",1,"[27, 28]",[12.19],CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(=C)C)OC(=O)C,"[-1, 0]"
C09464,KEGG,"{u'e-': 300, u'H': 35, u'C': 27, u'O': 12, u'N': 1}","InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1",4,"[31, 32, 33, 34, 35]","[13.3, 12.67, 12.07, 9.19]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1N(CCc2cc(O)c(O)cc12)C(=O)C,"[-4, -3, -2, -1, 0]"
C09465,KEGG,"{u'e-': 232, u'H': 26, u'C': 21, u'O': 10}","InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1",1,"[25, 26]",[12.19],CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C)OC(=O)C,"[-1, 0]"
C09466,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+",0,[20],[],CC1=C2C/C=C(\C)/CC/C=C(\C)/CC2OC1=O,[0]
C09467,KEGG,"{u'e-': 190, u'H': 20, u'C': 19, u'O': 7}","InChI=1S/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1",0,[20],[],CC(=C)C(=O)O[C@@H]1C=C(CO)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]13)O2,[0]
C09468,KEGG,"{u'e-': 240, u'H': 34, u'C': 25, u'O': 7}","InChI=1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1",0,[34],[],C/C=C(/C)\C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(=C\C)/C)[C@H]12,[0]
C09469,KEGG,"{u'e-': 230, u'H': 26, u'C': 22, u'O': 9}","InChI=1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1",1,"[25, 26]",[13.75],CC(=O)OC/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,"[-1, 0]"
C09470,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1",0,[20],[],C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H](O)C[C@H]2O,[0]
C09471,KEGG,"{u'e-': 152, u'H': 16, u'C': 16, u'O': 5}","InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3",3,"[13, 14, 15, 16]","[10.28, 9.52, 8.79]",COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1,"[-3, -2, -1, 0]"
C09472,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1",0,[18],[],C[C@H]1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2CC1=O,[0]
C09473,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1",0,[18],[],C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09474,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1",0,[26],[],C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09475,KEGG,"{u'e-': 224, u'H': 28, u'C': 22, u'O': 8}","InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1",0,[28],[],CC(=O)O[C@H]1C/C=C(\C)/C[C@@H](OC(=O)/C(=C/CO)/CO)[C@@H]2[C@H](OC(=O)C2=C)/C=C\1/C,[0]
C09476,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1",1,"[17, 18]",[12.95],O[C@@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]1OC(=O)C2=C,"[-1, 0]"
C09477,KEGG,"{u'e-': 200, u'H': 22, u'C': 19, u'O': 8}","InChI=1S/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13+,14-,15+,18-,19-/m1/s1",1,"[21, 22]",[11.16],OCC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/CO[C@H]3O,"[-1, 0]"
C09478,KEGG,"{u'e-': 238, u'H': 26, u'C': 22, u'O': 10}","InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1",4,"[22, 23, 24, 25, 26]","[13.2, 12.2, 10.1, 9.5]",COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2c(O1)cc(O)cc2,"[-4, -3, -2, -1, 0]"
C09479,KEGG,"{u'e-': 172, u'H': 16, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1",1,"[15, 16]",[13.56],COc1ccccc1[C@@H]1CC(=O)c2c(OC)c3c(OCO3)cc2O1,"[-1, 0]"
C09480,KEGG,"{u'e-': 150, u'H': 20, u'C': 15, u'O': 5}","InChI=1S/C15H20O5/c1-8-5-11-10(15(19,7-16)13(18)20-11)6-14(2)9(8)3-4-12(14)17/h3-4,8-11,16,19H,5-7H2,1-2H3/t8-,9+,10+,11-,14+,15?/m1/s1",1,"[19, 20]",[11.36],C[C@@H]1C[C@H]2OC(=O)C(O)(CO)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O,"[-1, 0]"
C09481,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9+,10-,12+,14-,15+/m0/s1",1,"[19, 20]",[13.5],C[C@@H]1[C@@H]2CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]3(C)[C@@H]2OC1=O,"[-1, 0]"
C09482,KEGG,"{u'e-': 152, u'H': 22, u'C': 15, u'O': 5}","InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1",2,"[20, 21, 22]","[12.61, 11.78]",C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H](O)O[C@@H](O)C[C@@H]12,"[-2, -1, 0]"
C09483,KEGG,"{u'e-': 166, u'H': 24, u'C': 17, u'O': 5}","InChI=1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1",0,[24],[],C[C@H]1[C@@H](O)[C@H]2[C@@H](CC(=C1CCCOC(=O)C)C)OC(=O)C2=C,[0]
C09484,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1",0,[20],[],C[C@]12CCCC(=C)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C,[0]
C09485,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1",1,"[17, 18]",[13.61],C[C@@H]1C[C@H]2OC(=O)C(=C2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O)CO,"[-1, 0]"
C09486,KEGG,"{u'e-': 218, u'H': 30, u'C': 22, u'O': 7}","InChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1",0,[30],[],C/C=C(/C)\C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C)[C@H]12,[0]
C09487,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12+,14-,15-,17+/m1/s1",0,[22],[],C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H]2OC(=O)C)OC1=O,[0]
C09488,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1",0,[20],[],C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C[C@H](O)C2,[0]
C09489,KEGG,"{u'e-': 146, u'H': 16, u'C': 15, u'O': 5}","InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1",1,"[15, 16]",[13.0],CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C1)C(=CC2=O)CO,"[-1, 0]"
C09490,KEGG,"{u'e-': 216, u'H': 22, u'C': 23, u'O': 7}","InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1",2,"[20, 21, 22]","[13.0, 9.5]",CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc1ccc(O)cc1)C(=CC2=O)CO,"[-2, -1, 0]"
C09491,KEGG,"{u'e-': 210, u'H': 30, u'C': 22, u'O': 6}","InChI=1S/C22H30O6/c1-7-15(4)20(24)28-22(6)19-17(26-16(5)23)11-13(2)9-8-10-14(3)12-18(19)27-21(22)25/h7,9,12,17-19H,8,10-11H2,1-6H3/b13-9+,14-12+,15-7-/t17-,18-,19+,22-/m0/s1",0,[30],[],C/C=C(/C)\C(=O)O[C@@]1(C)[C@H]2[C@@H](OC1=O)/C=C(\C)/CC/C=C(\C)/C[C@@H]2OC(=O)C,[0]
C09492,KEGG,"{u'e-': 156, u'H': 22, u'C': 17, u'O': 4}","InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15+,16+/m1/s1",0,[22],[],CC(=O)O[C@@H]1/C=C(\C)/CC/C=C(\C)/C[C@@H]2OC(=O)C(=C)[C@@H]12,[0]
C09493,KEGG,"{u'e-': 222, u'H': 26, u'C': 22, u'O': 8}","InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21+,22-/m1/s1",1,"[25, 26]",[11.09],C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,"[-1, 0]"
C09494,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12-,13-,15+,17-/m0/s1",0,[22],[],C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(COC(=O)C)[C@H]1CCC2=O,[0]
C09495,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1",0,[16],[],Cc1coc2c1[C@@H]1OC(=O)[C@@]3(CC/C=C(\C)/C2)O[C@@H]13,[0]
C09496,KEGG,"{u'e-': 162, u'H': 20, u'C': 17, u'O': 5}","InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1",0,[20],[],C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09497,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15?,17-/m1/s1",0,[22],[],CC(=O)O[C@@H]1C/C(=C/CC[C@@]2(C)OC2[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09498,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1",0,[20],[],C[C@@]12O[C@@H]1C[C@H](O)[C@]1(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]21,[0]
C09499,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1",0,[22],[],C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1C(=C(C)C[C@@H]2OC(=O)C)C=C[C@@]1(C)O,[0]
C09500,KEGG,"{u'e-': 222, u'H': 24, u'C': 21, u'O': 9}","InChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1",1,"[23, 24]",[13.26],COC(=O)/C/1=C/[C@H]2O[C@H]2/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]1O)/C,"[-1, 0]"
C09501,KEGG,"{u'e-': 276, u'H': 30, u'C': 25, u'O': 12}","InChI=1S/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17/h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17+,18-,19-,20-,21-,25+/m0/s1",1,"[29, 30]",[11.64],COC(=O)/C/1=C/[C@H]2O[C@H]2/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(=O)C)[C@H]1OC(=O)C)/C,"[-1, 0]"
C09502,KEGG,"{u'e-': 164, u'H': 18, u'C': 15, u'O': 7}","InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14+,15-/m0/s1",3,"[15, 16, 17, 18]","[13.77, 12.98, 12.33]",CC(=C)[C@]1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O,"[-3, -2, -1, 0]"
C09503,KEGG,"{u'e-': 124, u'H': 16, u'C': 14, u'O': 3}","InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1",0,[16],[],C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O,[0]
C09504,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1",0,[18],[],C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09505,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1",1,"[15, 16]",[9.83],COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(O)cc2,"[-1, 0]"
C09506,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1",0,[20],[],C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]3O[C@]3(C)CC[C@H]1O2,[0]
C09507,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1",0,[20],[],CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1,[0]
C09508,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1",0,[18],[],C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]23CO[C@H](CC2=O)[C@@H]13,[0]
C09509,KEGG,"{u'e-': 186, u'H': 26, u'C': 20, u'O': 5}","InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1",0,[26],[],C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C,[0]
C09510,KEGG,"{u'e-': 264, u'H': 34, u'C': 29, u'O': 7}","InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15-,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1",0,[34],[],C[C@@H]1C[C@H]2OC(=O)[C@@]3(C[C@H]4CC(=O)[C@]53C[C@H]3[C@@H](C[C@@H](C)[C@H]45)OC(=O)C3=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09511,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1",1,"[13, 14]",[13.49],C[C@]12C[C@@H]3OC(=O)C(=C)[C@H]3[C@@H]3OC(=O)C(=C3)[C@H]3O[C@H]3[C@@H]1O2,"[-1, 0]"
C09512,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1",1,"[21, 22]",[13.52],CC(=C)C(=O)O[C@H]1CC(=CC(=O)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12)C,"[-1, 0]"
C09513,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1",1,"[23, 24]",[13.52],C/C=C(\C)/C(=O)O[C@H]1CC(=CC(=O)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12)C,"[-1, 0]"
C09514,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1",1,"[23, 24]",[13.87],C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C,"[-1, 0]"
C09515,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1",1,"[21, 22]",[13.73],C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)C1=O,"[-1, 0]"
C09516,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1",1,"[21, 22]",[13.73],C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C(=O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C,"[-1, 0]"
C09517,KEGG,"{u'e-': 202, u'H': 26, u'C': 20, u'O': 7}","InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1",2,"[24, 25, 26]","[13.92, 11.4]",C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,"[-2, -1, 0]"
C09518,KEGG,"{u'e-': 186, u'H': 26, u'C': 20, u'O': 5}","InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1",0,[26],[],C/C=C(/C)\C(=O)O[C@H]1C/C(=C/C[C@H](O)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09519,KEGG,"{u'e-': 120, u'H': 20, u'C': 14, u'O': 2}","InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1",0,[20],[],C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]1COC(=O)[C@]21C,[0]
C09520,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1",0,[24],[],C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO)/CO,[0]
C09521,KEGG,"{u'e-': 196, u'H': 26, u'C': 19, u'O': 7}","InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1",2,"[24, 25, 26]","[13.92, 11.4]",CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,"[-2, -1, 0]"
C09522,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1",0,[22],[],CC(=O)OC/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1)/C,[0]
C09523,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1",1,"[17, 18]",[13.5],C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O,"[-1, 0]"
C09524,KEGG,"{u'e-': 168, u'H': 24, u'C': 20, u'O': 3}","InChI=1S/C20H24O3/c1-14(2)6-8-17-10-15(7-9-20(17)23)4-3-5-16-11-18(21)13-19(22)12-16/h6-7,9-13,21-23H,3-5,8H2,1-2H3",3,"[21, 22, 23, 24]","[10.84, 9.79, 9.17]",CC(=CCc1c(O)ccc(CCCc2cc(O)cc(O)c2)c1)C,"[-3, -2, -1, 0]"
C09525,KEGG,"{u'e-': 250, u'H': 32, u'C': 23, u'O': 10}","InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14?,15-,17-,18-,19+,20-,22?,23-/m1/s1",2,"[30, 31, 32]","[13.21, 12.21]",C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C(CC2=O)OC1O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C09526,KEGG,"{u'e-': 180, u'H': 22, u'C': 17, u'O': 7}","InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1",1,"[21, 22]",[11.71],CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO,"[-1, 0]"
C09527,KEGG,"{u'e-': 200, u'H': 26, u'C': 21, u'O': 6}","InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/t15-,16+,17-,18-,21-/m0/s1",0,[26],[],CCO[C@]12O[C@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC(=C1)C)OC(=O)C(=C)C)C(=C2)C,[0]
C09528,KEGG,"{u'e-': 164, u'H': 18, u'C': 15, u'O': 7}","InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1",1,"[17, 18]",[13.6],CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C,"[-1, 0]"
C09529,KEGG,"{u'e-': 154, u'H': 16, u'C': 15, u'O': 6}","InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1",1,"[15, 16]",[13.61],CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C,"[-1, 0]"
C09530,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1",0,[20],[],CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O,[0]
C09531,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1",0,[20],[],C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O,[0]
C09532,KEGG,"{u'e-': 234, u'H': 32, u'C': 23, u'O': 8}","InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1",0,[32],[],CC(C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C)[C@H]12,[0]
C09533,KEGG,"{u'e-': 276, u'H': 34, u'C': 27, u'O': 10}","InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1",0,[34],[],C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1C/C(=C/C[C@H](OC(=O)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09534,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1",0,[20],[],CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@@H](C1)OC(=O)C2=C,[0]
C09535,KEGG,"{u'e-': 196, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1",0,[28],[],C/C=C(/C)\C(=O)O[C@H](C/C(=C/CO)/C)[C@@H]1[C@H](OC(=O)C1=C)/C=C(\C)/CO,[0]
C09536,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1",0,[22],[],CC(=O)O[C@@H]1/C=C(\C)/CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12,[0]
C09537,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11+,15-/m0/s1",0,[20],[],CC1(C)C[C@]23C4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@H]14,[0]
C09538,KEGG,"{u'e-': 152, u'H': 22, u'C': 15, u'O': 5}","InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",0,[22],[],C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4,[0]
C09539,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1",1,"[23, 24]",[13.89],C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C(=C)C,"[-1, 0]"
C09540,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1",0,[20],[],C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O,[0]
C09541,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",2,"[20, 21, 22, 23]","[10.21, 9.51, 6.86]",COc1c(O)cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(O)c(c2c1)c34,"[-1, 0, 1, 2]"
C09542,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1",0,[20],[],C/C/1=C\CC/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)/CO,[0]
C09543,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1",4,"[36, 37, 38, 39, 40]","[9.57, 8.99, 7.97, 7.38]",COc1c(O)c2c3[C@@H](Cc4ccc(Oc5c6[C@@H](Cc7ccc(O2)cc7)[NH+](C)CCc6cc(OC)c5O)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1, 2]"
C09544,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1",0,[20],[],CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12,[0]
C09545,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1",0,[18],[],C[C@@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C,[0]
C09546,KEGG,"{u'e-': 154, u'H': 24, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16-,18-/m0/s1",1,"[23, 24]",[10.3],CO[C@@H]1C[C@@]23[C@H](CC[NH+]2CCc2c3cc(OC)cc2)C=C1,"[0, 1]"
C09547,KEGG,"{u'e-': 184, u'H': 22, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2",0,[22],[],OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12,[0]
C09548,KEGG,"{u'e-': 148, u'H': 20, u'C': 16, u'O': 4}","InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1",0,[20],[],COC(=O)/C/1=C\C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C,[0]
C09549,KEGG,"{u'e-': 182, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1",2,"[22, 23, 24]","[9.5, 7.16]",COc1c(O)c2c(C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c2c34)cc1,"[-1, 0, 1]"
C09550,KEGG,"{u'e-': 166, u'H': 22, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1",2,"[20, 21, 22]","[9.73, 7.02]",COc1cccc2c1c1c3[C@H](C2)[NH+](C)CCc3cc(OC)c1O,"[-1, 0, 1]"
C09551,KEGG,"{u'e-': 274, u'H': 32, u'C': 27, u'O': 10}","InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1",0,[32],[],C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(=O)C)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,[0]
C09552,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9-,10+,12+,14-,15-/m0/s1",0,[18],[],C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]32CO3)[C@@]2(C)[C@H]1C=CC2=O,[0]
C09553,KEGG,"{u'e-': 178, u'H': 19, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1",0,"[19, 20]",[4.75],COC1=CC2=c3cc4ccc(OC)c(OC)c4cn3CCC2=CC1=O,"[0, 1]"
C09554,KEGG,"{u'e-': 186, u'H': 24, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1",1,"[23, 24]",[11.09],CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,"[-1, 0]"
C09555,KEGG,"{u'e-': 184, u'H': 26, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1",2,"[24, 25, 26]","[10.02, 8.27]",COc1c(O)cc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1,"[-1, 0, 1]"
C09556,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1",0,[20],[],C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC/C(=C/[C@@H](O)C1)/C,[0]
C09557,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1",1,"[21, 22]",[11.6],C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@@]2(C)[C@H]1C=CC2=O,"[-1, 0]"
C09558,KEGG,"{u'e-': 192, u'H': 28, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1",1,"[27, 28]",[8.28],COc1c(OC)cc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1,"[0, 1]"
C09559,KEGG,"{u'e-': 172, u'H': 22, u'C': 17, u'O': 6}","InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1",1,"[21, 22]",[13.84],CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O,"[-1, 0]"
C09560,KEGG,"{u'e-': 174, u'H': 24, u'C': 17, u'O': 6}","InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1",1,"[23, 24]",[13.94],CC(=O)O[C@H]1CC[C@@]2(O)[C@@H](CO)CC[C@@H]3[C@@H](OC(=O)C3=C)[C@]12C,"[-1, 0]"
C09561,KEGG,"{u'e-': 350, u'H': 50, u'C': 34, u'O': 12}","InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1",2,"[48, 49, 50]","[12.5, 11.14]",CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C,"[-2, -1, 0]"
C09562,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1",0,[20],[],C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CCC(=O)C,[0]
C09563,KEGG,"{u'e-': 280, u'H': 38, u'C': 27, u'O': 10}","InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1",2,"[36, 37, 38]","[12.5, 11.14]",CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@H]2C[C@@H](OC(=O)/C(=C\C)/C)C(=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O)C,"[-2, -1, 0]"
C09564,KEGG,"{u'e-': 156, u'H': 22, u'C': 17, u'O': 4}","InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1",0,[22],[],CC(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09565,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3",1,"[23, 24]",[10.42],COc1cc2c(CC[NH2+]CCc3cc(OC)c(OC)cc23)cc1,"[0, 1]"
C09566,KEGG,"{u'e-': 156, u'H': 22, u'C': 17, u'O': 4}","InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1",0,[22],[],CC(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09567,KEGG,"{u'e-': 142, u'H': 9, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2",0,"[9, 10]",[3.47],O=C1c2ccccc2c2c3OCOc3cc3ccnc1c23,"[0, 1]"
C09568,KEGG,"{u'e-': 172, u'H': 22, u'C': 17, u'O': 6}","InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1",0,[22],[],CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12,[0]
C09569,KEGG,"{u'e-': 156, u'H': 15, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3",2,"[13, 14, 15, 16]","[9.4, 7.7, 3.08]",COc1c(O)cc2c(CCN=C2C(=O)c2ccc(O)cc2)c1,"[-2, -1, 0, 1]"
C09570,KEGG,"{u'e-': 156, u'H': 18, u'C': 15, u'O': 6}","InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1",2,"[16, 17, 18]","[13.69, 12.69]",CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O,"[-2, -1, 0]"
C09571,KEGG,"{u'e-': 136, u'H': 24, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3",2,"[22, 23, 24]","[10.13, 8.4]",COc1c(O)cc2C(CC(C)C)[NH+](C)CCc2c1,"[-1, 0, 1]"
C09572,KEGG,"{u'e-': 216, u'H': 28, u'C': 22, u'O': 7}","InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1",0,[28],[],C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1C/C(=C/C[C@H](OC(=O)C)/C(=C/[C@@H]2OC(=O)C(=C)[C@H]12)/C)/C,[0]
C09573,KEGG,"{u'e-': 126, u'H': 18, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1",1,"[17, 18]",[7.4],COc1c2OCOc2c2[C@H](C)[NH+](C)CCc2c1,"[0, 1]"
C09574,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1",0,[20],[],C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12,[0]
C09575,KEGG,"{u'e-': 174, u'H': 13, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1",0,"[13, 14]",[4.63],O[C@@H]1Cc2cc3c(OCO3)cc2c2c1c1ccc3OCOc3c1cn2,"[0, 1]"
C09576,KEGG,"{u'e-': 190, u'H': 20, u'C': 19, u'O': 7}","InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1",0,[20],[],OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C,[0]
C09577,KEGG,"{u'e-': 208, u'H': 24, u'C': 20, u'O': 8}","InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1",0,[24],[],COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C,[0]
C09578,KEGG,"{u'e-': 176, u'H': 24, u'C': 20, u'O': 4}","InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",0,[24],[],CC(=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C)C,[0]
C09579,KEGG,"{u'e-': 218, u'H': 28, u'C': 21, u'O': 8}","InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1",2,"[26, 27, 28]","[13.2, 12.21]",OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C09580,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)3)20-34(43-5)36(41)37(35)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1",3,"[39, 40, 41, 42]","[9.21, 8.66, 8.02]",COc1c(O)c2c3[C@@H](Cc4ccc(Oc5c(O)ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(O2)cc67)c5)cc4)[N+](C)(C)CCc3c1,"[-1, 0, 1, 2]"
C09581,KEGG,"{u'e-': 182, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1",2,"[22, 23, 24]","[9.96, 9.11]",COc1c(O)c2c(C[C@H]3c4c2c(O)c(OC)cc4CC[N+]3(C)C)cc1,"[-1, 0, 1]"
C09582,KEGG,"{u'e-': 146, u'H': 16, u'C': 15, u'O': 5}","InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1",0,[16],[],O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C,[0]
C09583,KEGG,"{u'e-': 192, u'H': 22, u'C': 19, u'O': 7}","InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1",1,"[21, 22]",[11.16],CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/CO[C@H]3O,"[-1, 0]"
C09584,KEGG,"{u'e-': 146, u'H': 16, u'C': 15, u'O': 5}","InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1",0,[16],[],O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C,[0]
C09585,KEGG,"{u'e-': 194, u'H': 24, u'C': 19, u'O': 7}","InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1",1,"[23, 24]",[11.16],CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)/CO[C@H]3O,"[-1, 0]"
C09586,KEGG,"{u'e-': 210, u'H': 28, u'C': 21, u'O': 7}","InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1",0,[28],[],CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,[0]
C09587,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1",0,[22],[],C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1[C@@H](CC3OC13C)C(=C)C[C@@H]2OC(=O)C,[0]
C09588,KEGG,"{u'e-': 156, u'H': 18, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1",1,"[17, 18]",[7.73],C[NH+]1CCc2cc3c(OCO3)c3c2[C@@H]1CC13C=CC(=O)C=C1,"[0, 1]"
C09589,KEGG,"{u'e-': 156, u'H': 18, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1",2,"[16, 17, 18]","[9.99, 7.39]",C[NH+]1CCc2cc3c(OCO3)c3c2[C@@H]1Cc1c3cc(O)cc1,"[-1, 0, 1]"
C09590,KEGG,"{u'e-': 330, u'H': 42, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H40N2O6/c1-39-14-12-24-18-31(42-4)37(44-6)38-34(24)27(39)15-21-7-10-29(41-3)30(16-21)45-25-9-8-22-17-28-33-23(11-13-40(28)2)19-32(46-38)36(43-5)35(33)26(22)20-25/h7-10,16,18-20,27-28H,11-15,17H2,1-6H3/t27-,28-/m0/s1",2,"[40, 41, 42]","[8.12, 7.26]",COc1c2Oc3cc4c(C[C@@H]5[NH+](C)CCc6cc(Oc7c8[C@H](Cc(cc1)c2)[NH+](C)CCc8cc(OC)c7OC)c(OC)c4c56)cc3,"[0, 1, 2]"
C09591,KEGG,"{u'e-': 236, u'H': 27, u'C': 23, u'O': 8, u'N': 1}","InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)",1,"[26, 27, 28]","[8.33, 3.5]",COc1c(OC)c(C(=O)[O-])c(cc1)C(=O)Cc1c(OC)c2c(OCO2)cc1CC[NH+](C)C,"[-1, 0, 1]"
C09592,KEGG,"{u'e-': 218, u'H': 23, u'C': 22, u'O': 7, u'N': 1}","InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",0,"[23, 24]",[6.44],COc1c(OC)c2c(cc1)[C@H](OC2=O)[C@@H]1N(C)CCc2cc3c(OCO3)c(OC)c12,"[0, 1]"
C09593,KEGG,"{u'e-': 210, u'H': 22, u'C': 21, u'O': 7, u'N': 1}","InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1",2,"[20, 21, 22]","[9.08, 7.33]",COc1c(OC)c2c(cc1)[C@H](OC2=O)[C@@H]1[NH+](C)CCc2cc3c(OCO3)c(O)c12,"[-1, 0, 1]"
C09594,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1",1,"[21, 22]",[8.35],COc1c2O[C@H]3[C@@H](O)CC=C4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[0, 1]"
C09595,KEGG,"{u'e-': 182, u'H': 18, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1",0,[18],[],COc1c(OC)cc2c(c1)c[n+](C)c1c2ccc2cc3c(OCO3)cc12,[1]
C09596,KEGG,"{u'e-': 332, u'H': 44, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1",2,"[42, 43, 44]","[8.49, 7.87]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5cc(OC)c(OC)c(Oc6c(OC)cc7CC[NH+](C)[C@H](Cc(cc1)c2)c7c6)c45)cc3,"[0, 1, 2]"
C09597,KEGG,"{u'e-': 186, u'H': 22, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1",2,"[20, 21, 22]","[9.97, 7.17]",COc1c(O)cc2CC[NH+](C)[C@]3(Cc4c(ccc5c4OCO5)C3=C)c2c1,"[-1, 0, 1]"
C09598,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1",3,"[39, 40, 41, 42]","[8.94, 8.32, 7.78]",COc1c2Oc3c4[C@H](Cc5ccc(Oc6c(O)ccc(C[C@H]7[NH+](C)CCc(c1)c7c2)c6)cc5)[NH+](C)CCc4cc(OC)c3OC,"[-1, 0, 1, 2]"
C09599,KEGG,"{u'e-': 186, u'H': 19, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1",1,"[18, 19, 20]","[10.08, 5.42]",COc1c(O)cc2c(CCN(C)[C@]32Cc2c(C3=O)c3c(OCO3)cc2)c1,"[-1, 0, 1]"
C09600,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1",0,[20],[],C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O,[0]
C09601,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1",0,[18],[],C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C=CC(=O)C,[0]
C09602,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1",0,[22],[],C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(=O)C)OC(=O)C,[0]
C09603,KEGG,"{u'e-': 164, u'H': 22, u'C': 17, u'O': 5}","InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1",0,[22],[],C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(=O)C)OC(=O)C,[0]
C09604,KEGG,"{u'e-': 128, u'H': 20, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m1/s1",2,"[18, 19, 20]","[9.5, 8.14]",COc1c(OC)c(O)c2[C@@H](C)[NH+](C)CCc2c1,"[-1, 0, 1]"
C09605,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1",0,[18],[],C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C)C(=O)C[C@@H]12,[0]
C09606,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1",0,[18],[],O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C,[0]
C09607,KEGG,"{u'e-': 194, u'H': 24, u'C': 19, u'O': 7}","InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1",2,"[22, 23, 24]","[13.92, 11.4]",CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)/C,"[-2, -1, 0]"
C09608,KEGG,"{u'e-': 334, u'H': 40, u'C': 39, u'O': 6, u'N': 2}","InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2",0,[40],[],COc1cc2cc[n+](C)c(Cc3ccc(Oc4c(OC)ccc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)c4)cc3)c2cc1OC,[2]
C09609,KEGG,"{u'e-': 404, u'H': 68, u'C': 45, u'O': 6, u'N': 3}","InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3",4,"[64, 65, 66, 67, 68]","[9.35, 8.7, 8.18, 7.5]",COc1c(Oc2c3C(CC(C)C)[NH+](C)CCc3cc(OC)c2Oc2c3C(CC(C)C)[NH+](C)CCc3cc(OC)c2O)cc2C(CC(C)C)[NH+](C)CCc2c1,"[-1, 0, 1, 2, 3]"
C09610,KEGG,"{u'e-': 204, u'H': 23, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9-",1,"[22, 23]",[9.68],COc1c(OC)cc2c(CCN(C=O)C2=Cc2c(O)c(OC)c(OC)cc2)c1,"[-1, 0]"
C09611,KEGG,"{u'e-': 166, u'H': 22, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1",1,"[21, 22]",[7.78],COc1c(OC)c2c3[C@@H](CC42C=CC(=O)C=C4)[NH+](C)CCc3c1,"[0, 1]"
C09612,KEGG,"{u'e-': 250, u'H': 37, u'C': 28, u'O': 4, u'N': 2}","InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1",2,"[35, 36, 37, 38]","[9.71, 8.02, 6.19]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12,"[-1, 0, 1, 2]"
C09613,KEGG,"{u'e-': 156, u'H': 18, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1",2,"[16, 17, 18]","[9.48, 7.23]",C[NH+]1CCc2cc3c(OCO3)c3c2[C@H]1Cc1c3c(O)ccc1,"[-1, 0, 1]"
C09614,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1",3,"[9, 10, 11, 12]","[12.66, 9.23, 7.78]",Oc1cc2c(cc1)C(=O)C[C@H](O2)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C09615,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1",3,"[39, 40, 41, 42]","[8.94, 8.35, 7.78]",COc1c2Oc3c4[C@@H](Cc5cc(Oc6ccc(C[C@H]7[NH+](C)CCc(c1)c7c2)cc6)c(O)cc5)[NH+](C)CCc4cc(OC)c3OC,"[-1, 0, 1, 2]"
C09616,KEGG,"{u'e-': 314, u'H': 32, u'C': 27, u'O': 15}","InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.48, 12.98, 12.43, 11.9, 9.75]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)C(=O)C[C@H](O3)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09617,KEGG,"{u'e-': 222, u'H': 22, u'C': 20, u'O': 10}","InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.38, 12.71, 12.09, 9.7, 9.04]",O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09618,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2",3,"[11, 12, 13, 14]","[10.0, 9.35, 7.86]",Oc1ccc(CCC(=O)c2c(O)cc(O)cc2)cc1,"[-3, -2, -1, 0]"
C09619,KEGG,"{u'e-': 202, u'H': 21, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1",0,"[21, 22]",[6.16],CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4c(OCO4)cc23)c2c1c1c(OCO1)cc2,"[0, 1]"
C09621,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1",0,[26],[],CC(=CCC[C@](C)(O)[C@H]1CCC(=CC1)C)C,[0]
C09622,KEGG,"{u'e-': 168, u'H': 26, u'C': 17, u'O': 5}","InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1",1,"[25, 26]",[13.57],C[C@@H]1C[C@H](OC(=O)C)[C@H]2C(C)(C)C[C@](C)(C=O)[C@@]2(O)[C@H]1C=O,"[-1, 0]"
C09623,KEGG,"{u'e-': 150, u'H': 24, u'C': 17, u'O': 3}","InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1",0,[24],[],CC(=O)O[C@@H]1[C@@H]2[C@H](CC2(C)C)C(=C)CCC=C(C)C1=O,[0]
C09624,KEGG,"{u'e-': 332, u'H': 44, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1",3,"[41, 42, 43, 44]","[9.75, 8.49, 7.88]",COc1c2Oc3c4[C@H](Cc5cc(c(OC)cc5)c5c(O)ccc(C[C@H]6[NH+](C)CCc(c1)c6c2)c5)[NH+](C)CCc4cc(OC)c3OC,"[-1, 0, 1, 2]"
C09625,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C[C@@H]12,[0]
C09626,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1",1,"[19, 20]",[12.06],C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C,"[-1, 0]"
C09627,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1",0,[24],[],C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(=C)C,[0]
C09628,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1",0,"[26, 27]",[0.26],CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O,"[0, 1]"
C09629,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1",0,[24],[],C/C/1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1,[0]
C09630,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1",0,[24],[],C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C,[0]
C09631,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1",0,[26],[],C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O,[0]
C09632,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1",0,[26],[],CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O,[0]
C09633,KEGG,"{u'e-': 100, u'H': 16, u'C': 14}","InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3",0,[16],[],CCc1cc2c(C)ccc2c(C)cc1,[0]
C09634,KEGG,"{u'e-': 184, u'H': 15, u'C': 19, u'O': 6, u'N': 1}","InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3",1,"[14, 15, 16]","[7.55, 3.5]",COc1c(OC)c(O)c(cc1)C(=O)c1c2cc3OCOc3cc2ccn1,"[-1, 0, 1]"
C09635,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1",0,[24],[],CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C,[0]
C09636,KEGG,"{u'e-': 246, u'H': 28, u'C': 23, u'O': 10}","InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1",3,"[25, 26, 27, 28]","[13.2, 12.2, 9.8]",COc1c(OC)cc(cc1)[C@@H]1CCc2c(O1)cc(O)cc2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C09637,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1",0,[24],[],CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C,[0]
C09638,KEGG,"{u'e-': 166, u'H': 24, u'C': 17, u'O': 5}","InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1",1,"[23, 24]",[12.05],CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12,"[-1, 0]"
C09639,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m1/s1",0,[24],[],CC(C)C1CC[C@]2(C)C3CC=C(C)C2C13,[0]
C09640,KEGG,"{u'e-': 104, u'H': 16, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m0/s1",2,"[14, 15, 16]","[10.1, 9.07]",COc1c(O)cc2CC[NH2+][C@@H](C)c2c1,"[-1, 0, 1]"
C09641,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1",2,"[12, 13, 14]","[9.99, 9.31]",Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(O)cc2,"[-2, -1, 0]"
C09642,KEGG,"{u'e-': 96, u'H': 14, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1",3,"[11, 12, 13, 14]","[12.83, 9.61, 8.7]",C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12,"[-2, -1, 0, 1]"
C09643,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1",2,"[22, 23, 24]","[9.83, 8.27]",COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4)[C@]2(CC[NH+]3C)CC1=O,"[-1, 0, 1]"
C09644,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3",2,"[14, 15, 16]","[10.2, 8.88]",COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1,"[-2, -1, 0]"
C09645,KEGG,"{u'e-': 138, u'H': 24, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1",1,"[23, 24]",[13.6],CC(=C1C[C@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O)C,"[-1, 0]"
C09646,KEGG,"{u'e-': 152, u'H': 18, u'C': 17, u'O': 4}","InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1",2,"[16, 17, 18]","[10.38, 9.67]",COc1c(O)cc(cc1)[C@@H]1CCc2c(O1)c(C)c(O)cc2,"[-2, -1, 0]"
C09647,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1",0,[24],[],CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@@H]2[C@@H]13,[0]
C09648,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1",0,[24],[],CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13,[0]
C09649,KEGG,"{u'e-': 112, u'H': 22, u'C': 15}","InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1",0,[22],[],C[C@H](CCC=C(C)C)c1ccc(C)cc1,[0]
C09650,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1",2,"[14, 15, 16]","[10.32, 9.41]",Cc1c(O)ccc2c1O[C@@H](CC2)c1ccc(O)cc1,"[-2, -1, 0]"
C09651,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1",0,[26],[],C[C@H]1CCC[C@]2(C)CC[C@]3(C[C@@]123)C(C)(C)O,[0]
C09652,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1",1,"[25, 26]",[13.98],CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3,"[-1, 0]"
C09653,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1",1,"[25, 26]",[13.86],C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@](C)(O)CO,"[-1, 0]"
C09654,KEGG,"{u'e-': 332, u'H': 44, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1",2,"[42, 43, 44]","[8.52, 7.87]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5cc(OC)c(Oc6c7[C@H](Cc(cc1)c2)[NH+](C)CCc7cc(OC)c6OC)cc45)cc3,"[0, 1, 2]"
C09655,KEGG,"{u'e-': 372, u'H': 50, u'C': 41, u'O': 8, u'N': 2}","InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1",2,"[48, 49, 50]","[8.2, 7.04]",COc1c(OC)cc(Oc2c(OC)cc3c(C[C@@H]4[NH+](C)CCc5cc(OC)c(OC)c3c45)c2)c(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)c1,"[0, 1, 2]"
C09656,KEGG,"{u'e-': 348, u'H': 46, u'C': 39, u'O': 7, u'N': 2}","InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1",2,"[44, 45, 46]","[8.44, 7.82]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5c(Oc6c7[C@H](Cc(cc1)c2)[NH+](C)CCc7cc(OC)c6OC)c(OC)c(OC)cc45)cc3,"[0, 1, 2]"
C09657,KEGG,"{u'e-': 144, u'H': 24, u'C': 16, u'O': 3}","InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1",0,[24],[],COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C,[0]
C09658,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1",0,[18],[],C[C@H]1CCC(=C1C(=O)C=C(C)C)c1cocc1,[0]
C09659,KEGG,"{u'e-': 324, u'H': 42, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1",3,"[39, 40, 41, 42]","[9.19, 8.46, 7.91]",COc1c2Oc3ccc(C[C@@H]4[NH+](C)CCc5c(Oc6c(OC)cc7CC[NH+](C)[C@@H](Cc(cc1)c2)c7c6)c(O)c(OC)cc45)cc3,"[-1, 0, 1, 2]"
C09660,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1",0,[20],[],CC(=CC(=O)C[C@@]1(C)CC[C@H](O1)c1cocc1)C,[0]
C09661,KEGG,"{u'e-': 338, u'H': 41, u'C': 38, u'O': 7, u'N': 2}","InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1",1,"[40, 41, 42]","[7.97, 5.49]",COc1c2Oc3ccc(CC4=NCCc5cc(OC)c(Oc6c(OC)c(OC)c(OC)c7c6[C@H](Cc(cc1)c2)[NH+](C)CC7)cc45)cc3,"[0, 1, 2]"
C09662,KEGG,"{u'e-': 196, u'H': 26, u'C': 19, u'O': 7}","InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1",1,"[25, 26]",[13.07],CC(=O)OC[C@]12CCC(=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]21CO2)C,"[-1, 0]"
C09663,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1",0,[26],[],CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O,[0]
C09664,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1",0,[26],[],CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1,[0]
C09665,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+",0,[24],[],CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C,[0]
C09666,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+",0,[24],[],CC(=CCC/C(=C/CCC(=C)C=C)/C)C,[0]
C09667,KEGG,"{u'e-': 306, u'H': 37, u'C': 36, u'O': 5, u'N': 2}","InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1",2,"[35, 36, 37, 38]","[9.71, 7.35, 6.67]",COc1c2Oc3c4Oc2c2[C@H](Cc5cc(c(OC)cc5)c5c(O)ccc(C[C@@H]6[NH+](C)CCc(c3)c6c4)c5)N(C)CCc2c1,"[-1, 0, 1, 2]"
C09668,KEGG,"{u'e-': 246, u'H': 33, u'C': 26, u'O': 7}","InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1",0,"[33, 34]",[4.88],CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)C=C/C=C/C=C/C=CC(=O)[O-],"[-1, 0]"
C09669,KEGG,"{u'e-': 298, u'H': 36, u'C': 35, u'O': 5, u'N': 2}","InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1",1,"[35, 36, 37]","[8.85, 6.72]",COc1c2Oc3ccc(C[C@@H]4[NH2+]CCc5cc(OC)c6Oc7c(Oc6c45)cc4[C@H](Cc(cc1)c2)[NH+](C)CCc4c7)cc3,"[1, 2, 3]"
C09670,KEGG,"{u'e-': 156, u'H': 18, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1",1,"[17, 18]",[9.43],COc1cc2c(cc1)c1c3[C@@H](C2)[NH2+]CCc3cc2c1OCO2,"[0, 1]"
C09671,KEGG,"{u'e-': 190, u'H': 25, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1",0,"[25, 26]",[5.64],COc1c(OC)cc2[C@@H]3Cc4cc(OC)c(OC)cc4CN3CCc2c1,"[0, 1]"
C09672,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+",0,[24],[],CC(=C1CC/C(=C/CC/C(=C/C1)/C)/C)C,[0]
C09673,KEGG,"{u'e-': 120, u'H': 20, u'C': 14, u'O': 2}","InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1",1,"[19, 20]",[13.16],C[C@@H]1[C@@H](O)C(=O)C=C2CC[C@H](C[C@@H]12)C(=C)C,"[-1, 0]"
C09674,KEGG,"{u'e-': 160, u'H': 24, u'C': 16, u'O': 5}","InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1",1,"[23, 24]",[11.5],CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C,"[-1, 0]"
C09675,KEGG,"{u'e-': 108, u'H': 18, u'C': 15}","InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",0,[18],[],CC(C)c1cc2c(C)ccc2c(C)cc1,[0]
C09676,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1",0,[26],[],C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)(C)O,[0]
C09677,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3",0,[22],[],CC(C)C1CCC2(C)C(C=O)C1C(=C2C)C=O,[0]
C09678,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3",0,[24],[],CC(C)C1CCC2(C)C(CO)C1C(=C2C)C=O,[0]
C09679,KEGG,"{u'e-': 474, u'H': 64, u'C': 39, u'O': 22}","InChI=1S/C39H64O22/c1-14-6-17(55-36-30(53)26(49)34(61-36)22(12-43)57-38-29(52)24(47)32(59-38)20(45)10-41)8-39(3)5-4-16(7-18(14)39)15(2)13-54-35-27(50)25(48)33(60-35)21(11-42)56-37-28(51)23(46)31(58-37)19(44)9-40/h16-17,19-38,40-53H,2,4-13H2,1,3H3/t16?,17-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m1/s1",6,"[58, 59, 60, 61, 62, 63, 64]","[13.74, 13.37, 12.8, 12.43, 12.09, 11.67]",CC1=C2CC(CC[C@]2(C)C[C@@H](C1)O[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=C)CO[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C09680,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3",3,"[13, 14, 15, 16]","[12.43, 9.55, 8.33]",CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12,"[-3, -2, -1, 0]"
C09681,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1",0,[24],[],CC(=CCC[C@](C)(O)[C@@H]1CCC(=CC1=O)C)C,[0]
C09682,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1",0,[26],[],CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C,[0]
C09683,KEGG,"{u'e-': 142, u'H': 19, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1",1,"[18, 19, 20]","[13.52, 4.35]",C[C@@]1(C[C@@H]2C[C@@]34O[C@@H]3[C@H](O)C(=C)[C@@]4(C)[C@@H]2C1)C(=O)[O-],"[-2, -1, 0]"
C09684,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+",0,[24],[],C/C/1=C\CC(C)(C)/C=C/C/C(=C/CC1)/C,[0]
C09685,KEGG,"{u'e-': 174, u'H': 28, u'C': 19, u'O': 4}","InChI=1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1",1,"[27, 28]",[13.94],CC(C)C(=O)O[C@@H]1c2c(C[C@@]3(O)CCC[C@H](C)[C@@]13C)occ2C,"[-1, 0]"
C09686,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1",0,[22],[],C[C@H]1CC[C@H]([C@@H](O)C2=C(C)C(=O)C[C@H]12)C(=C)C,[0]
C09687,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1",1,"[19, 20]",[12.74],CC1=C2[C@@H](O)C(C)(C)C=C2C(=O)[C@](C)(O)C21CC2,"[-1, 0]"
C09688,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1",2,"[18, 19, 20]","[13.91, 12.74]",CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C21CC2,"[-2, -1, 0]"
C09689,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1",0,[22],[],CC(C)CC(=O)C[C@]1(C)CC[C@@H](O1)c1cocc1,[0]
C09690,KEGG,"{u'e-': 114, u'H': 22, u'C': 14, u'O': 1}","InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m1/s1",0,[22],[],C[C@@H]1CC=C(C)[C@H](C=CC(=O)C)C1(C)C,[0]
C09691,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1",0,[24],[],C/C/1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1,[0]
C09692,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",0,[20],[],C[C@]12C[C@@]1(C=O)C(=C[C@@H]1CC(C)(C)C[C@H]21)C=O,[0]
C09693,KEGG,"{u'e-': 146, u'H': 26, u'C': 16, u'O': 3}","InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1",0,[26],[],COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)CC(C)C,[0]
C09694,KEGG,"{u'e-': 146, u'H': 26, u'C': 16, u'O': 3}","InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1",0,[26],[],COC(=O)/C=C(\C)/CC/C=C(\C)/CC[C@H]1OC1(C)C,[0]
C09695,KEGG,"{u'e-': 140, u'H': 20, u'C': 16, u'O': 3}","InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1",1,"[19, 20]",[12.48],COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C,"[-1, 0]"
C09696,KEGG,"{u'e-': 112, u'H': 14, u'C': 15, u'O': 1}","InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3",0,[14],[],CC(=C)c1cc2c(C=O)ccc2c(C)cc1,[0]
C09697,KEGG,"{u'e-': 244, u'H': 38, u'C': 25, u'O': 7}","InChI=1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1",1,"[37, 38]",[13.07],C/C=C(/C)\C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)/C(=C\C)/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12,"[-1, 0]"
C09698,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1",0,[26],[],C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C,[0]
C09699,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3",0,[24],[],CC12CCCC(C)(C)C3C(CCC13)C2=C,[0]
C09700,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1",0,[24],[],C[C@@H]1C[C@H](O)C[C@H](C=O)[C@@]21CC[C@H](C2)C(=C)C,[0]
C09701,KEGG,"{u'e-': 140, u'H': 18, u'C': 15, u'O': 4}","InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11?,14+,15-/m1/s1",1,"[17, 18]",[11.7],CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@@]3([C@H]2C1)C(=O)OC4O,"[-1, 0]"
C09702,KEGG,"{u'e-': 144, u'H': 22, u'C': 15, u'O': 4}","InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1",1,"[21, 22]",[12.05],CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O,"[-1, 0]"
C09704,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1",0,[26],[],CC(=CCC/C(=C/CC[C@](C)(O)C=C)/C)C,[0]
C09705,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1",0,"[26, 27]",[0.29],C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3,"[0, 1]"
C09706,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1",0,[28],[],C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(=C)C,[0]
C09707,KEGG,"{u'e-': 150, u'H': 19, u'C': 15, u'O': 5}","InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1",1,"[18, 19, 20]","[12.87, 4.53]",CC(=CC(=O)[O-])/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2,"[-2, -1, 0]"
C09708,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1",0,[20],[],C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO,[0]
C09709,KEGG,"{u'e-': 160, u'H': 26, u'C': 17, u'O': 4}","InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1",0,[26],[],CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1,[0]
C09710,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1",0,[20],[],C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3c(C[C@@]12C)occ3,[0]
C09711,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1",1,"[21, 22]",[13.02],C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12,"[-1, 0]"
C09712,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1",0,[22],[],CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O,[0]
C09714,KEGG,"{u'e-': 202, u'H': 28, u'C': 21, u'O': 6}","InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-",0,[28],[],CC(=C/C=C/C(=C/CC(OC(=O)C)/C(=C\OC(=O)C)/C=C/OC(=O)C)/C)C,[0]
C09715,KEGG,"{u'e-': 122, u'H': 22, u'C': 14, u'O': 2}","InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1",1,"[21, 22]",[13.69],C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(=C)C,"[-1, 0]"
C09716,KEGG,"{u'e-': 286, u'H': 40, u'C': 29, u'O': 9}","InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29-/m1/s1",1,"[39, 40]",[12.47],C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=C/C=C/1)[C@@]3(C)[C@]12CO1)C,"[-1, 0]"
C09717,KEGG,"{u'e-': 144, u'H': 22, u'C': 15, u'O': 4}","InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1",1,"[21, 22]",[13.42],CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O,"[-1, 0]"
C09718,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3",0,[24],[],CC(=CCCC1(C)C2CCC(C2)C1=C)C,[0]
C09719,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12?,13?,14?,15-",0,[24],[],C/C(=C/CCC1(C)C2CC3C(C2)[C@]13C)/CO,[0]
C09720,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-",0,[24],[],C/C(=C/CCC1(C)C2CCC(C2)C1=C)/CO,[0]
C09721,KEGG,"{u'e-': 128, u'H': 21, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1",0,"[21, 22]",[5.04],CC(C)[C@H]1CC=C([C@@H]2CCC(=C[C@H]12)C)C(=O)[O-],"[-1, 0]"
C09722,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3/t10-,11-,12+,13+,14+,15+/m1/s1",0,[26],[],C[C@@H]1[C@]2(C)C[C@H](O)[C@H]([C@H]2CC[C@]1(C)O)C(=C)C,[0]
C09723,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1,[0]
C09724,KEGG,"{u'e-': 218, u'H': 28, u'C': 25, u'O': 5}","InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1",3,"[25, 26, 27, 28]","[9.69, 9.07, 7.51]",CC(=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1)C,"[-3, -2, -1, 0]"
C09725,KEGG,"{u'e-': 184, u'H': 30, u'C': 19, u'O': 5}","InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1",0,[30],[],CC(C)[C@@H]1[C@H](C/C(=C/CC[C@]2(C)O[C@H]2[C@@H]1OC(=O)C)/C)OC(=O)C,[0]
C09726,KEGG,"{u'e-': 256, u'H': 24, u'C': 32, u'O': 5}","InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1",0,"[24, 25]",[3.1],COc1cc2c(c3c1CC[C@H](O3)c1ccccc1)c1c3c(oc(c1)c1ccccc1)cc(=O)c(C)c3o2,"[0, 1]"
C09727,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",4,"[10, 11, 12, 13, 14]","[12.65, 10.8, 9.62, 9.0]",O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C09728,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1",4,"[10, 11, 12, 13, 14]","[12.65, 10.8, 9.62, 9.0]",O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C09729,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+",0,[22],[],C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O,[0]
C09730,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+",0,[22],[],C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O,[0]
C09731,KEGG,"{u'e-': 238, u'H': 18, u'C': 22, u'O': 11}","InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1",7,"[11, 12, 13, 14, 15, 16, 17, 18]","[13.71, 11.53, 10.98, 10.4, 9.29, 8.72, 7.99]",Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C09732,KEGG,"{u'e-': 314, u'H': 32, u'C': 27, u'O': 15}","InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.95, 13.28, 12.77, 12.34, 11.86, 9.31, 8.54]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C09733,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+/t13-,14+,15+/m0/s1",0,[24],[],C/C(=C\CC[C@]1(C)[C@H]2CCC(=C[C@@H]12)CO)/CO,[0]
C09734,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1",3,"[13, 14, 15, 16]","[10.29, 9.46, 8.57]",Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C09735,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1",3,"[11, 12, 13, 14]","[12.64, 9.83, 9.09]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)cc(O)cc2,"[-3, -2, -1, 0]"
C09736,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1",4,"[10, 11, 12, 13, 14]","[13.08, 12.44, 9.62, 8.99]",O[C@H]1[C@@H](O)c2c(O[C@@H]1c1cc(O)c(O)cc1)cc(O)cc2,"[-4, -3, -2, -1, 0]"
C09737,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1",0,[22],[],C[C@@H]1CC(=O)C=C(C)[C@@]21CC[C@H](C2)C(=C)C,[0]
C09738,KEGG,"{u'e-': 250, u'H': 34, u'C': 24, u'O': 9}","InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24+/m0/s1",1,"[33, 34]",[13.07],CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@]23CO2)C=C1C,"[-1, 0]"
C09739,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1",0,[22],[],C[C@H]1CCC[C@]2(O)Cc3c(C[C@]12C)c(C)co3,[0]
C09740,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1",0,[24],[],CC1=CC[C@]2(C)CCCC(C)(C)[C@]32C[C@@H]13,[0]
C09741,KEGG,"{u'e-': 158, u'H': 24, u'C': 17, u'O': 4}","InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1",0,[24],[],CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]12CO1,[0]
C09742,KEGG,"{u'e-': 178, u'H': 24, u'C': 19, u'O': 5}","InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19-/m1/s1",0,[24],[],C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]12CO1,[0]
C09743,KEGG,"{u'e-': 128, u'H': 21, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8-/t9-,12+,13-/m1/s1",0,"[21, 22]",[5.06],C[C@@H]1CC[C@@H](/C=C(/C)\C(=O)[O-])C2=C(C)CC[C@H]12,"[-1, 0]"
C09744,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1",0,[22],[],C[C@@H]1CC(=O)C=C2CCC(=C(C)C)C[C@@]12C,[0]
C09745,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1",0,[22],[],C[C@@H]1CC(=O)C=C(C)[C@]21CCC(=C(C)C)C2,[0]
C09746,KEGG,"{u'e-': 268, u'H': 34, u'C': 27, u'O': 9}","InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1",1,"[33, 34]",[12.48],C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]13CO1,"[-1, 0]"
C09747,KEGG,"{u'e-': 158, u'H': 20, u'C': 15, u'O': 6}","InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1",1,"[19, 20]",[12.68],CC1C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]43CO4)[C@@]2(CO)C(=O)C1=O,"[-1, 0]"
C09748,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1",1,"[21, 22]",[12.06],CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O,"[-1, 0]"
C09749,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1",0,[24],[],CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13,[0]
C09750,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1",0,[24],[],C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1,[0]
C09751,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1",3,"[9, 10, 11, 12]","[12.3, 9.48, 7.69]",O[C@@H]1[C@H](Oc2c(ccc(O)c2)C1=O)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C09752,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1",2,"[18, 19, 20]","[9.46, 7.7]",CC(=CCc1c2O[C@@H](CC(=O)c2c(O)cc1O)c1ccccc1)C,"[-2, -1, 0]"
C09753,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1",3,"[17, 18, 19, 20]","[12.28, 9.34, 7.59]",CC(=CCc1c2O[C@@H]([C@@H](O)C(=O)c2c(O)cc1O)c1ccccc1)C,"[-3, -2, -1, 0]"
C09754,KEGG,"{u'e-': 222, u'H': 24, u'C': 21, u'O': 9}","InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1",5,"[19, 20, 21, 22, 23, 24]","[13.27, 12.22, 10.01, 9.35, 7.87]",C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09755,KEGG,"{u'e-': 322, u'H': 34, u'C': 28, u'O': 15}","InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",6,"[28, 29, 30, 31, 32, 33, 34]","[13.52, 13.01, 12.44, 11.91, 9.82, 8.61]",COc1c(O)cc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1,"[-6, -5, -4, -3, -2, -1, 0]"
C09756,KEGG,"{u'e-': 158, u'H': 14, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1",3,"[11, 12, 13, 14]","[10.06, 9.37, 7.86]",COc1c(O)ccc(c1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-3, -2, -1, 0]"
C09757,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1",1,"[13, 14]",[9.83],Oc1cc2c(CC[C@H](O2)c2ccccc2)cc1,"[-1, 0]"
C09758,KEGG,"{u'e-': 282, u'H': 22, u'C': 30, u'O': 10}","InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-",7,"[15, 16, 17, 18, 19, 20, 21, 22]","[12.01, 10.08, 9.66, 9.31, 8.92, 8.1, 7.54]",Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C09759,KEGG,"{u'e-': 200, u'H': 21, u'C': 23, u'O': 5}","InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3",2,"[19, 20, 21, 22]","[11.49, 10.06, 6.24]",COc1c(Cc2ccccc2O)c([O-])cc(O)c1C(=O)CCc1ccccc1,"[-3, -2, -1, 0]"
C09760,KEGG,"{u'e-': 212, u'H': 30, u'C': 25, u'O': 4}","InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1",3,"[27, 28, 29, 30]","[12.39, 9.88, 8.89]",CC(=CCc1cc([C@@H]2CCc3c(O2)cc(O)cc3)c(CC=C(C)C)c(O)c1O)C,"[-3, -2, -1, 0]"
C09761,KEGG,"{u'e-': 306, u'H': 23, u'C': 31, u'O': 12}","InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1",8,"[15, 16, 17, 18, 19, 20, 21, 22, 23]","[13.61, 12.29, 10.15, 9.7, 9.34, 8.93, 8.07, 7.2]",COc1c(O)cc(cc1)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c([O-])cc(O)c2C(=O)[C@@H]1O,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C09762,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1",2,"[10, 11, 12]","[9.48, 7.79]",Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(O)cc2,"[-2, -1, 0]"
C09763,KEGG,"{u'e-': 306, u'H': 21, u'C': 30, u'O': 13}","InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1",8,"[13, 14, 15, 16, 17, 18, 19, 20, 21]","[13.55, 12.6, 9.99, 9.56, 9.21, 8.81, 8.07, 7.17]",O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3cc(O)c(O)cc3)c([O-])cc(O)c2C1=O)c1cc(O)c(O)cc1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C09764,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1",4,"[12, 13, 14, 15, 16]","[12.77, 10.03, 9.35, 8.25]",COc1c(O)c2c(O[C@@H]([C@@H](OC(=O)C)C2=O)c2ccc(O)cc2)cc1O,"[-4, -3, -2, -1, 0]"
C09765,KEGG,"{u'e-': 238, u'H': 26, u'C': 22, u'O': 10}","InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-11(7-8-29-21)1-2-13(16)10-30-20(28)12-3-5-14(24)6-4-12/h2-8,11,15-19,21-27H,1,9-10H2/t11-,15-,16+,17-,18+,19-,21?,22+/m1/s1",3,"[23, 24, 25, 26]","[13.2, 12.21, 8.5]",OC[C@H]1O[C@@H](OC2OC=C[C@H]3CC=C(COC(=O)c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09766,KEGG,"{u'e-': 162, u'H': 16, u'C': 15, u'O': 7}","InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1",1,"[15, 16]",[11.85],COC(=O)[C@H]1[C@H]2C=C[C@@]34OC(=O)/C(=C/C)/[C@@H]3O[C@@H](O[C@@H]1O)[C@@H]24,"[-1, 0]"
C09767,KEGG,"{u'e-': 308, u'H': 30, u'C': 29, u'O': 13}","InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1",4,"[26, 27, 28, 29, 30]","[12.7, 10.42, 9.68, 8.44]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2c(cc(O)cc2O)c2cc(O)ccc2)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C09768,KEGG,"{u'e-': 192, u'H': 22, u'C': 15, u'O': 10}","InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.89, 13.21, 12.62, 12.04]",C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21,"[-4, -3, -2, -1, 0]"
C09769,KEGG,"{u'e-': 218, u'H': 22, u'C': 18, u'O': 11}","InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1",2,"[20, 21, 22]","[13.2, 12.21]",CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23,"[-2, -1, 0]"
C09770,KEGG,"{u'e-': 174, u'H': 14, u'C': 16, u'O': 8}","InChI=1S/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3/t14-,15+/m0/s1",5,"[9, 10, 11, 12, 13, 14]","[12.85, 12.15, 9.97, 9.17, 8.24]",COc1c(O)c2c(O[C@@H]([C@@H](O)C2=O)c2cc(O)c(O)cc2)cc1O,"[-5, -4, -3, -2, -1, 0]"
C09771,KEGG,"{u'e-': 184, u'H': 22, u'C': 15, u'O': 9}","InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1",2,"[20, 21, 22]","[13.17, 12.2]",OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C09772,KEGG,"{u'e-': 84, u'H': 14, u'C': 9, u'O': 2}","InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1",0,[14],[],C[C@@H]1CC[C@@H]2CC(=O)OC[C@H]12,[0]
C09773,KEGG,"{u'e-': 192, u'H': 22, u'C': 15, u'O': 10}","InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m0/s1",3,"[19, 20, 21, 22]","[13.69, 13.08, 12.19]",OC[C@@H]1O[C@H](O[C@H]2OC=C[C@@H]3[C@@H](O)[C@H]4O[C@@]4(CO)[C@H]23)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C09774,KEGG,"{u'e-': 168, u'H': 20, u'C': 18, u'O': 5}","InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3",1,"[19, 20]",[13.23],COc1ccc(CC(O)C(=O)c2c(OC)cc(OC)cc2)cc1,"[-1, 0]"
C09775,KEGG,"{u'e-': 254, u'H': 26, u'C': 22, u'O': 12}","InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1",3,"[23, 24, 25, 26]","[13.17, 12.2, 8.49]",OC[C@H]1O[C@@H](OC2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09776,KEGG,"{u'e-': 228, u'H': 32, u'C': 22, u'O': 8}","InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1",0,[32],[],CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)C)[C@@]12CO1,[0]
C09777,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1",0,[14],[],C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O,[0]
C09778,KEGG,"{u'e-': 128, u'H': 12, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+",0,[12],[],COC(=O)c1coc(=O)c2c1C=CC2=C/C=C/C,[0]
C09779,KEGG,"{u'e-': 214, u'H': 24, u'C': 17, u'O': 11}","InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1",3,"[21, 22, 23, 24]","[13.47, 12.94, 12.17]",COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@]2(O)CO,"[-3, -2, -1, 0]"
C09780,KEGG,"{u'e-': 120, u'H': 14, u'C': 11, u'O': 5}","InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1",1,"[13, 14]",[12.04],COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO,"[-1, 0]"
C09781,KEGG,"{u'e-': 206, u'H': 24, u'C': 17, u'O': 10}","InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1",2,"[22, 23, 24]","[13.19, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO,"[-2, -1, 0]"
C09782,KEGG,"{u'e-': 188, u'H': 19, u'C': 16, u'O': 9}","InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1",2,"[17, 18, 19, 20]","[13.2, 12.21, 5.3]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C-]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09783,KEGG,"{u'e-': 262, u'H': 30, u'C': 24, u'O': 11}","InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1",3,"[27, 28, 29, 30]","[13.34, 12.78, 12.12]",C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)C=Cc1ccccc1,"[-3, -2, -1, 0]"
C09784,KEGG,"{u'e-': 216, u'H': 26, u'C': 17, u'O': 11}","InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1",3,"[23, 24, 25, 26]","[13.53, 12.99, 12.18]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)CC[C@]12O,"[-3, -2, -1, 0]"
C09785,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1",0,[16],[],C[C@@H](C=O)[C@H]1CC[C@H](C)[C@H]1C=O,[0]
C09786,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1",0,[16],[],C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C,[0]
C09787,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1",0,[14],[],COC(=O)C1=CO[C@@H]2O[C@H]3/C(=C/C)/C(=O)O[C@@]43C=C[C@H]1[C@H]24,[0]
C09788,KEGG,"{u'e-': 206, u'H': 21, u'C': 16, u'O': 11}","InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1",3,"[18, 19, 20, 21, 22]","[13.47, 12.94, 12.17, 4.14]",OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C=C[C@](O)(CO)[C@@H]23)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C09789,KEGG,"{u'e-': 306, u'H': 32, u'C': 27, u'O': 14}","InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.32, 12.72, 12.1, 9.53, 8.58]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09790,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1",1,"[17, 18]",[12.17],C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC[C@H]2C,"[-1, 0]"
C09791,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1",0,[14],[],C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C,[0]
C09792,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1",0,[14],[],C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C,[0]
C09793,KEGG,"{u'e-': 306, u'H': 32, u'C': 27, u'O': 14}","InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.52, 13.01, 12.44, 11.91, 9.53, 8.58]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C09794,KEGG,"{u'e-': 286, u'H': 32, u'C': 25, u'O': 13}","InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1",4,"[28, 29, 30, 31, 32]","[13.32, 12.72, 12.09, 9.28]",COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/[C@@H]1CC(=O)OCCc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C09795,KEGG,"{u'e-': 234, u'H': 22, u'C': 18, u'S': 1, u'O': 11}","InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1",2,"[20, 21, 22]","[13.2, 12.21]",CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23,"[-2, -1, 0]"
C09796,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1",0,[14],[],COC(=O)C1=CO[C@@H]2O[C@H]3/C(=C\C)/C(=O)O[C@@]43C=C[C@H]1[C@H]24,[0]
C09797,KEGG,"{u'e-': 248, u'H': 26, u'C': 21, u'O': 12}","InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1",2,"[24, 25, 26]","[13.18, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@H](C)O,"[-2, -1, 0]"
C09798,KEGG,"{u'e-': 214, u'H': 24, u'C': 17, u'O': 11}","InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1",2,"[22, 23, 24]","[13.17, 12.2]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C=C2CO,"[-2, -1, 0]"
C09799,KEGG,"{u'e-': 210, u'H': 26, u'C': 20, u'O': 8}","InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1",1,"[25, 26]",[8.49],CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1,"[-1, 0]"
C09800,KEGG,"{u'e-': 198, u'H': 22, u'C': 16, u'O': 10}","InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",3,"[19, 20, 21, 22]","[13.53, 12.99, 12.17]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C09801,KEGG,"{u'e-': 226, u'H': 30, u'C': 22, u'O': 8}","InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1",0,[30],[],CC(C)CC(=O)O[C@H]1C=C2[C@H]([C@H](OC(=O)CC(C)C)OC=C2COC(=O)C)[C@]21CO2,[0]
C09802,KEGG,"{u'e-': 206, u'H': 24, u'C': 17, u'O': 10}","InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1",3,"[21, 22, 23, 24]","[13.2, 12.21, 10.23]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12,"[-3, -2, -1, 0]"
C09803,KEGG,"{u'e-': 236, u'H': 22, u'C': 21, u'O': 11}","InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20?,21?/m0/s1",6,"[16, 17, 18, 19, 20, 21, 22]","[13.36, 12.7, 12.09, 9.61, 9.0, 7.74]",C[C@@H]1OC(OC2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C09804,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1",1,"[15, 16]",[12.1],C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C,"[-1, 0]"
C09805,KEGG,"{u'e-': 314, u'H': 32, u'C': 27, u'O': 15}","InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.39, 12.91, 12.5, 12.0, 9.31, 8.54]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C09806,KEGG,"{u'e-': 322, u'H': 34, u'C': 28, u'O': 15}","InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26?,27?,28+/m0/s1",5,"[29, 30, 31, 32, 33, 34]","[13.32, 12.72, 12.1, 9.82, 8.61]",COc1c(O)cc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1,"[-5, -4, -3, -2, -1, 0]"
C09807,KEGG,"{u'e-': 160, u'H': 18, u'C': 17, u'O': 5}","InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3",2,"[16, 17, 18]","[13.32, 8.92]",COc1ccc(CC(O)C(=O)c2c(O)cc(OC)cc2)cc1,"[-2, -1, 0]"
C09808,KEGG,"{u'e-': 274, u'H': 30, u'C': 26, u'O': 11}","InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1",5,"[25, 26, 27, 28, 29, 30]","[13.24, 12.5, 11.94, 9.51, 8.44]",CC(=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@@H]([C@@H](O)C2=O)c1ccc(O)cc1)C,"[-5, -4, -3, -2, -1, 0]"
C09809,KEGG,"{u'e-': 456, u'C': 28, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C09810,KEGG,"{u'e-': 456, u'C': 28, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[6.44, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C09811,KEGG,"{u'e-': 458, u'C': 28, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C09812,KEGG,"{u'e-': 468, u'C': 28, u'H': 42, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22?,26-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.42, 5.8, 5.0, 4.24, 3.6, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C09813,KEGG,"{u'e-': 466, u'C': 28, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22?,26-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.35, 6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=C(O)CCCC1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09814,KEGG,"{u'e-': 54, u'H': 5, u'C': 7, u'N': 1}",InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,0,[5],[],N#Cc1ccccc1,[0]
C09815,KEGG,"{u'e-': 64, u'H': 7, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",1,"[6, 7, 8]","[8.65, 6.87]",NC(=O)c1ccccc1,"[-1, 0, 1]"
C09816,KEGG,"{u'e-': 110, u'H': 10, u'C': 11, u'O': 4}","InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1",0,"[10, 11, 12]","[5.77, 4.25]",[O-]C(=O)C[C@@H](Cc1ccccc1)C(=O)[O-],"[-2, -1, 0]"
C09817,KEGG,"{u'e-': 500, u'C': 32, u'H': 41, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.12, 5.55, 4.94, 4.21, 3.66, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(=O)[O-])Cc1ccccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09818,KEGG,"{u'e-': 498, u'C': 32, u'H': 39, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.11, 5.53, 4.92, 4.14, 3.63, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=Cc1ccccc1)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09819,KEGG,"{u'e-': 508, u'C': 32, u'H': 41, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18-,19-,23+,24-,25-,26?,30-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.1, 5.51, 4.91, 4.14, 3.63, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)[O-])[C@@H](O)c1ccccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09820,KEGG,"{u'e-': 506, u'C': 32, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18-,19-,24-,25-,26?,30-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.07, 5.46, 4.88, 4.04, 3.56, 3.03, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CC(=O)[O-])C(=O)c1ccccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09821,KEGG,"{u'e-': 464, u'C': 28, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.12, 5.54, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C09822,KEGG,"{u'e-': 70, u'H': 11, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",0,"[11, 12]",[4.82],[O-]C(=O)C1CCCCC1,"[-1, 0]"
C09823,KEGG,"{u'e-': 460, u'C': 28, u'H': 42, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22?,26-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.47, 5.82, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C09824,KEGG,"{u'e-': 476, u'C': 28, u'H': 42, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22?,26-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49]","[6.12, 5.55, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C09825,KEGG,"{u'e-': 474, u'C': 28, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22?,26-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.53, 6.11, 5.52, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=C(O)CCCC1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C09826,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1",3,"[9, 10, 11, 12]","[12.29, 9.39, 7.76]",O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1,"[-3, -2, -1, 0]"
C09827,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1",2,"[10, 11, 12]","[9.51, 7.87]",Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1,"[-2, -1, 0]"
C09828,KEGG,"{u'e-': 298, u'H': 32, u'C': 27, u'O': 13}","InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.97, 13.3, 12.72, 12.1, 8.64]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C09829,KEGG,"{u'e-': 268, u'H': 30, u'C': 29, u'O': 8}","InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1",2,"[28, 29, 30]","[9.27, 8.15]",COC(=O)c1cc([C@@H]2[C@H](Oc3c(C(=O)CCc4ccccc4)c(O)cc(OC)c23)C(C)(C)O)c(O)cc1,"[-2, -1, 0]"
C09830,KEGG,"{u'e-': 314, u'H': 34, u'C': 28, u'O': 14}","InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26?,27?,28+/m0/s1",5,"[29, 30, 31, 32, 33, 34]","[13.98, 13.3, 12.72, 12.1, 8.64]",COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1,"[-5, -4, -3, -2, -1, 0]"
C09831,KEGG,"{u'e-': 196, u'H': 22, u'C': 21, u'O': 6}","InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1",3,"[19, 20, 21, 22]","[9.93, 9.31, 7.86]",COc1c(O)c(CC=C(C)C)cc(c1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1,"[-3, -2, -1, 0]"
C09832,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1",3,"[17, 18, 19, 20]","[9.71, 9.1, 7.67]",CC(=CCc1c(O)c2c(O[C@@H](CC2=O)c2ccc(O)cc2)cc1O)C,"[-3, -2, -1, 0]"
C09833,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",2,"[12, 13, 14]","[9.54, 8.62]",COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C09834,KEGG,"{u'e-': 372, u'H': 35, u'C': 40, u'O': 12}","InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1",8,"[27, 28, 29, 30, 31, 32, 33, 34, 35]","[10.72, 10.03, 9.61, 9.27, 8.93, 8.53, 7.89, 7.26]",CC(=CCC12Oc3c(c(O)c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4c(O)cc(O)cc4)c4c(O)cc(O)cc4)c([O-])c3)C(=O)C1(O)Oc1c2ccc(O)c1)C,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C09835,KEGG,"{u'e-': 372, u'H': 35, u'C': 40, u'O': 12}","InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m1/s1",8,"[27, 28, 29, 30, 31, 32, 33, 34, 35]","[10.72, 10.03, 9.61, 9.27, 8.93, 8.53, 7.89, 7.26]",CC(=CCC12Oc3c(c(O)c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4c(O)cc(O)cc4)c4c(O)cc(O)cc4)c([O-])c3)C(=O)C1(O)Oc1c2ccc(O)c1)C,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C09836,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3",0,[16],[],CC(C)C12CCC(C)(OO1)C=C2,[0]
C09837,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1",0,[20],[],CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C,[0]
C09839,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1",0,[16],[],CC1=CC[C@H]2[C@@H](C1)C2(C)C,[0]
C09840,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",1,"[13, 14]",[10.42],CC(C)c1cc(O)c(C)cc1,"[-1, 0]"
C09841,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1",0,[14],[],CC(=C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)C1,[0]
C09842,KEGG,"{u'e-': 92, u'H': 15, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1",0,"[15, 16]",[4.92],CC(=C[C@@H]1[C@@H](C(=O)[O-])C1(C)C)C,"[-1, 0]"
C09843,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3",0,[14],[],CC1=CCC2C(=O)C1C2(C)C,[0]
C09844,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",0,[18],[],CC12CCC(CC1)C(C)(C)O2,[0]
C09845,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1",0,[28],[],C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C,[0]
C09846,KEGG,"{u'e-': 194, u'H': 28, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1",0,[28],[],COC(=O)/C(=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C/C=C\C)C1(C)C)/C,[0]
C09847,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-",0,[16],[],CC(=CCC/C(=C\C=O)/C)C,[0]
C09848,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1",0,[18],[],C[C@H](CCC=C(C)C)CC=O,[0]
C09849,KEGG,"{u'e-': 88, u'H': 20, u'C': 10, u'O': 1}","InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1",0,[20],[],C[C@@H](CCO)CCC=C(C)C,[0]
C09850,KEGG,"{u'e-': 142, u'H': 24, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1",2,"[22, 23, 24]","[12.81, 8.81]",C[C@@H]1C[C@@]23[C@@H]4CCC[NH+]2CCC=C3[C@H](C[C@H]4O)C1=O,"[-1, 0, 1]"
C09851,KEGG,"{u'e-': 144, u'H': 26, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/t10-,11+,12-,13-,14-,16-/m1/s1",1,"[25, 26]",[9.87],C[C@@H]1C[C@@]23[C@@H]4CCC[NH+]2CCC[C@@H]3[C@H](C[C@H]4O)C1=O,"[0, 1]"
C09852,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14-,15+,16+/m1/s1",2,"[20, 21, 22]","[13.41, 9.17]",C[C@@]12C[C@@]34[C@@H]5CCC[NH+]3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O,"[-1, 0, 1]"
C09853,KEGG,"{u'e-': 106, u'H': 14, u'C': 10, u'O': 4}","InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m1/s1",1,"[13, 14]",[12.79],CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O,"[-1, 0]"
C09854,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3",1,"[15, 16]",[9.58],CC(C)C1CCC(C)C(=O)C1=O,"[-1, 0]"
C09855,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8-,9-,10?,11-,12-,13?,15+,16+/m1/s1",1,"[21, 22]",[8.35],C[C@@H]1C[C@@]23[C@@H]4CCC[NH+]2C[C@H]2OC2[C@@]13C1C[C@H]4OC1=O,"[0, 1]"
C09856,KEGG,"{u'e-': 150, u'H': 24, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1",0,"[24, 25]",[6.57],CC1=C[C@@H]2[C@H](O)CC[C@H]3N2[C@@H](C[C@@H]2CCCC(=O)N32)C1,"[0, 1]"
C09858,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1",0,[12],[],C[C@H]1Cc2c(c(C)co2)C(=O)C1,[0]
C09859,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)C2CCC(C)(C2)C1=O,[0]
C09860,KEGG,"{u'e-': 144, u'H': 27, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1",1,"[26, 27]",[8.06],C[C@H]1C[C@@H]2CCC[C@@H]3N4[C@@H](CCCC4=O)C[C@@H](C1)[NH+]23,"[0, 1]"
C09861,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+",0,[20],[],CC(=CCC/C(=C/COC(=O)C)/C)C,[0]
C09862,KEGG,"{u'e-': 134, u'H': 24, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/t11-,12+,13-,16+/m1/s1",1,"[23, 24]",[9.34],C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CCC[C@]23C4=C1,"[0, 1]"
C09863,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1",0,[20],[],CC(=CCC[C@@](C)(OC(=O)C)C=C)C,[0]
C09864,KEGG,"{u'e-': 144, u'H': 26, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11?,12-,13+,15-,16-/m0/s1",2,"[24, 25, 26]","[12.81, 8.64]",CC1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CCC[C@]23[C@@]4(O)C1,"[-1, 0, 1]"
C09865,KEGG,"{u'e-': 158, u'H': 29, u'C': 18, u'O': 1, u'N': 2}","InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/t12-,14-,15+,18+/m0/s1",1,"[28, 29]",[10.01],C[C@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@]3(C1)[NH2+]CCC[C@H]23,"[0, 1]"
C09866,KEGG,"{u'e-': 138, u'H': 21, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1",2,"[19, 20, 21, 22]","[11.34, 9.56, 0.92]",CC1=C[C@H]2Cc3c(ccc(=O)[nH]3)[C@]3(C1)[NH2+]CCC[C@H]23,"[-1, 0, 1, 2]"
C09867,KEGG,"{u'e-': 142, u'H': 24, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/t9-,10-,11+,12+,13+,15+,16+/m0/s1",1,"[23, 24]",[9.56],C[C@H]1C[C@H]2CC(=O)[C@@]34C[C@@H](O)C[NH+]5C[C@H]3C[C@H]2[C@]45C1,"[0, 1]"
C09868,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3",0,[14],[],CC1CCc2c(C1)occ2C,[0]
C09869,KEGG,"{u'e-': 258, u'H': 51, u'C': 30, u'O': 1, u'N': 3}","InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25?,26+,27-,29+,30-/m1/s1",2,"[49, 50, 51]","[9.4, 7.06]",C[C@H]1C[C@H](C[C@@H]2CCC3[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5[NH+](C)C4)CC3=[NH+]2)[C@@H]2CCCN([C@@H]2C1)C(=O)C,"[0, 1, 2]"
C09870,KEGG,"{u'e-': 110, u'H': 22, u'C': 12, u'O': 2}","InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1",0,[22],[],CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C,[0]
C09871,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-",0,[18],[],CC(=CCC/C(=C\CO)/C)C,[0]
C09872,KEGG,"{u'e-': 114, u'H': 22, u'C': 13, u'O': 1, u'N': 1}","InChI=1S/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1",1,"[21, 22]",[9.71],C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)[NH+](C)C3,"[0, 1]"
C09873,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",0,[16],[],CC(=CC/C=C(\C)/C=C)C,[0]
C09874,KEGG,"{u'e-': 152, u'H': 27, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1",1,"[26, 27]",[7.63],C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CC[C@@H](O)[C@@H](C1)[NH+]23,"[0, 1]"
C09875,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",0,[16],[],CC(C)[C@H]1CC=C(C)C=C1,[0]
C09876,KEGG,"{u'e-': 132, u'H': 23, u'C': 16, u'N': 2}","InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12-,13+,16+/m0/s1",1,"[22, 23, 24]","[9.71, 3.66]",C[C@H]1C[C@H]2Cc3c(cccn3)[C@]3(C1)[NH2+]CCC[C@H]23,"[0, 1, 2]"
C09877,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1",0,[16],[],CC(C)[C@@H]1CCC(=C)C=C1,[0]
C09878,KEGG,"{u'e-': 176, u'H': 30, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1",2,"[28, 29, 30]","[13.69, 10.0]",C[C@H]1C[C@@]23[C@@H]4CCC[NH+]2CCC[C@]3(O)[C@H](C[C@H]4OC(=O)C)[C@@H]1O,"[-1, 0, 1]"
C09879,KEGG,"{u'e-': 150, u'H': 26, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12?,13-,16-,17+/m0/s1",1,"[25, 26]",[8.6],CC1C[C@H]2CC(=O)[C@]34CCC[NH+](C3)CCC[C@]24C(=O)C1,"[0, 1]"
C09880,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",0,[16],[],CC1=CCC2CC1C2(C)C,[0]
C09881,KEGG,"{u'e-': 158, u'H': 26, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12-,14-,15-,17-/m1/s1",1,"[25, 26]",[7.83],COC(=O)[C@H](C)C[C@@]12[C@@H]3CCC[NH+]1CC=CC2=CC[C@H]3O,"[0, 1]"
C09882,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3",0,[16],[],CC1(C)C2CC1C(=C)CC2,[0]
C09883,KEGG,"{u'e-': 136, u'H': 26, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12-,13+,14+,16+/m0/s1",1,"[25, 26]",[10.25],C[C@H]1C[C@H]2CC(=O)[C@H]3CCC[NH+]4CCC[C@H]2[C@]34C1,"[0, 1]"
C09884,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3",0,[14],[],CC1(C)C2CC1C(=C)C(=O)C2,[0]
C09885,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1",0,[16],[],CC(C)[C@@H]1CCC(=CC1=O)C,[0]
C09886,KEGG,"{u'e-': 150, u'H': 26, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14+,16+,17-/m1/s1",1,"[25, 26]",[8.55],C[NH+]1CC[C@H]2[C@H](C[C@]34[C@H](C[C@H](O)[C@H]23)CC(=CC4=O)C)C1,"[0, 1]"
C09887,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1",0,[14],[],CC(=C)[C@@H]1[C@H](O)C=C[C@H](O)C1=C,[0]
C09888,KEGG,"{u'e-': 180, u'H': 30, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11?,12-,13-,14+,16+,17+,18+,20-/m1/s1",1,"[29, 30]",[9.97],C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1CC(C)C=C3[NH+]4CCC[C@@]13[C@@H]2CCC4,"[0, 1]"
C09889,KEGG,"{u'e-': 150, u'H': 27, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13+,17+/m0/s1",1,"[26, 27, 28, 29]","[8.75, 6.23, 4.43]",C[C@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@@H]2CCC[NH+]3C,"[0, 1, 2, 3]"
C09890,KEGG,"{u'e-': 148, u'H': 25, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12-,13+,17+/m0/s1",2,"[23, 24, 25, 26]","[11.34, 8.34, 1.39]",C[C@H]1C[C@H]2Cc3c(ccc(=O)[nH]3)[C@@]3(C1)[C@@H]2CCC[NH+]3C,"[-1, 0, 1, 2]"
C09891,KEGG,"{u'e-': 266, u'H': 50, u'C': 30, u'O': 2, u'N': 3}","InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1",2,"[48, 49, 50, 51]","[13.44, 10.54, 6.04]",C[C@H]1C[C@H](C[C@@H]2CC[C@]3(O)[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5[NH+](C)C4)CC3=N2)[C@@H]2CCCN([C@@H]2C1)C(=O)C,"[-1, 0, 1, 2]"
C09892,KEGG,"{u'e-': 140, u'H': 32, u'C': 16, u'N': 2}","InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1",2,"[30, 31, 32]","[10.94, 10.33]",C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@H]2CCC[NH2+][C@@H]2C1,"[0, 1, 2]"
C09893,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",0,[16],[],C[C@@H]1CCC(=C(C)C)C(=O)C1,[0]
C09894,KEGG,"{u'e-': 200, u'H': 28, u'C': 22, u'O': 5}","InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1",0,[28],[],COC(=O)/C(=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C/C=C\C=C)C1(C)C)/C,[0]
C09895,KEGG,"{u'e-': 150, u'H': 27, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17+/m0/s1",1,"[26, 27, 28, 29]","[8.75, 6.23, 4.43]",C[C@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCC[NH+]3C,"[0, 1, 2, 3]"
C09896,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1",0,[14],[],CC(=C1CC[C@]2(C)O[C@@H]2C1=O)C,[0]
C09897,KEGG,"{u'e-': 130, u'H': 19, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1",2,"[17, 18, 19, 20]","[11.32, 8.59, 0.88]",C/C=C\1/[C@H]2CC(=C[C@]1([NH3+])c1c(C2)[nH]c(=O)cc1)C,"[-1, 0, 1, 2]"
C09898,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3",0,[16],[],CC(C)C1=CC=C(C)CC1,[0]
C09899,KEGG,"{u'e-': 160, u'H': 26, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/t10-,12+,13-,14-,15-,16+/m1/s1",2,"[24, 25, 26]","[13.37, 8.35]",C[C@@]1(O)C[C@H](O)[C@]23CCC[NH+]4CCC[C@]24C(=O)C[C@@H]3[C@H]1O,"[-1, 0, 1]"
C09900,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3",0,[16],[],CC(C)C1=CCC(=CC1)C,[0]
C09901,KEGG,"{u'e-': 152, u'H': 26, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/t11-,13+,14+,15-,16+/m1/s1",1,"[25, 26]",[8.78],C[C@]1(O)C[C@H]2CC(=O)[C@]34CCC[NH+]3CCC[C@]24[C@@H](O)C1,"[0, 1]"
C09902,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1",0,[18],[],CC1=CC[C@@H](CC1)C(C)(C)O,[0]
C09903,KEGG,"{u'e-': 266, u'H': 50, u'C': 30, u'O': 2, u'N': 3}","InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1",1,"[49, 50, 51]","[9.89, 6.42]",C[C@H]1C[C@H](C[C@H]2CCC(=O)[C@@]3(C[C@@H]4C[C@@H](C)C[C@H]5[C@@H]4C[C@@H]3C[NH+]5C)N2)[C@H]2CCCN([C@H]2C1)C(=O)C,"[0, 1, 2]"
C09904,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",1,"[11, 12]",[11.44],CC(C)c1cc(=O)c(O)ccc1,"[-1, 0]"
C09905,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)",1,"[11, 12]",[11.43],CC(C)c1ccc(O)c(=O)cc1,"[-1, 0]"
C09906,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8?,10?/m1/s1",0,[16],[],CC(C)C12CC1[C@@H](C)C(=O)C2,[0]
C09907,KEGG,"{u'e-': 102, u'H': 12, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)",0,"[12, 13, 14, 15]","[5.16, 4.12, 2.3]",COc1c2CC(=O)NC(C)c2cnc1,"[0, 1, 2, 3]"
C09908,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",1,"[13, 14]",[10.59],CC(C)c1c(O)cc(C)cc1,"[-1, 0]"
C09909,KEGG,"{u'e-': 104, u'H': 16, u'C': 12, u'O': 2}","InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3",0,[16],[],CC(C)c1c(OC(=O)C)cc(C)cc1,[0]
C09910,KEGG,"{u'e-': 80, u'H': 13, u'C': 10, u'N': 1}","InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1",0,"[13, 14]",[6.58],C[C@H]1CCc2c1cncc2C,"[0, 1]"
C09911,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3",0,[14],[],CC(C)C12CC1C(=CC2=O)C,[0]
C09912,KEGG,"{u'e-': 112, u'H': 17, u'C': 11, u'O': 1, u'N': 3}","InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8-,11?/m0/s1",0,[17],[],C[C@H]1[C@@H]2CCC(C)(C=C)N2C(=N)NC1=O,[0]
C09913,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3",0,[14],[],CC1=CC(=O)C2CC1C2(C)C,[0]
C09914,KEGG,"{u'e-': 190, u'H': 23, u'C': 16, u'O': 8, u'N': 1}","InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1",2,"[21, 22, 23, 24, 25]","[13.2, 12.21, 5.71, 3.62]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C09915,KEGG,"{u'e-': 86, u'H': 11, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1",0,"[11, 12]",[5.06],C[C@@H]1CCc2c1cncc2C=O,"[0, 1]"
C09916,KEGG,"{u'e-': 298, u'H': 40, u'C': 32, u'O': 8}","InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3",4,"[36, 37, 38, 39, 40, 41]","[12.0, 10.27, 9.05, 7.79, 5.81]",COc1c(C(=O)C)c(O)c(C(CC(C)C)c2c([O-])c(CC=C(C)C)c(O)c(C(=O)C)c2O)c([O-])c1CC=C(C)C,"[-6, -5, -4, -3, -2, -1]"
C09917,KEGG,"{u'e-': 132, u'H': 20, u'C': 16, u'O': 2}","InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+",1,"[19, 20]",[9.71],C/C/1=C\Cc2c(O)ccc(OC/C(=C/CC1)/C)c2,"[-1, 0]"
C09918,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3",1,"[13, 14]",[9.31],COc1cc(cc(OC)c1O)c1ccccc1,"[-1, 0]"
C09919,KEGG,"{u'e-': 172, u'H': 16, u'C': 14, u'O': 9}","InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1",3,"[13, 14, 15, 16]","[12.74, 10.09, 8.62]",COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O,"[-3, -2, -1, 0]"
C09920,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1",4,"[10, 11, 12, 13, 14]","[13.64, 12.71, 9.77, 9.15]",Oc1cc2c(cc1)[C@H]1c3cc(O)c(O)cc3C[C@@]1(O)CO2,"[-4, -3, -2, -1, 0]"
C09921,KEGG,"{u'e-': 108, u'H': 12, u'C': 12, u'O': 3}","InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-",1,"[11, 12]",[9.37],CCCC=C1OC(=O)c2c1cccc2O,"[-1, 0]"
C09922,KEGG,"{u'e-': 202, u'H': 18, u'C': 20, u'O': 8}","InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1",1,"[17, 18]",[9.91],COc1c(O)ccc(c1)[C@H]1Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO,"[-1, 0]"
C09923,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3",2,"[14, 15, 16]","[9.31, 8.45]",COc1cc(O)c(Oc2cc(C)cc(O)c2)c(C)c1,"[-2, -1, 0]"
C09924,KEGG,"{u'e-': 202, u'H': 18, u'C': 20, u'O': 8}","InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1",1,"[17, 18]",[9.3],COc1cc(cc(OC)c1O)[C@H]1Oc2c(O[C@@H]1CO)c1c(ccc(=O)o1)cc2,"[-1, 0]"
C09925,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+",0,[12],[],COc1cc(=O)oc(/C=C/c2ccccc2)c1,[0]
C09926,KEGG,"{u'e-': 146, u'H': 16, u'C': 15, u'O': 5}","InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1",0,[16],[],COC1=CC(=O)O[C@@H](CCc2cc3c(OCO3)cc2)C1,[0]
C09927,KEGG,"{u'e-': 208, u'H': 29, u'C': 23, u'O': 5}","InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/t14?,15-,18-,23-/m1/s1",1,"[28, 29, 30]","[8.38, 6.88]",CC(C)C[C@@H]1[C@H]2CC(C=C[C@@]2(C)Oc2c(C=O)c(O)c(C=O)c([O-])c12)C(C)C,"[-2, -1, 0]"
C09928,KEGG,"{u'e-': 118, u'H': 16, u'C': 13, u'O': 3}","InChI=1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1",0,[16],[],COc1cc2c(cc1C)C(=O)[C@H](C)C[C@@H]2O,[0]
C09929,KEGG,"{u'e-': 326, u'H': 49, u'C': 38, u'O': 6}","InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1",2,"[47, 48, 49, 50]","[12.12, 8.02, 3.51]",CC(=CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C([O-])c3cc(O)c(O)cc3)C1=O)C2=O)C(=C)C)C,"[-3, -2, -1, 0]"
C09930,KEGG,"{u'e-': 122, u'H': 12, u'C': 13, u'O': 4}","InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1",1,"[11, 12]",[12.99],O[C@@H]1[C@H](O[C@H]2C=CC(=O)O[C@@H]12)c1ccccc1,"[-1, 0]"
C09931,KEGG,"{u'e-': 158, u'H': 14, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1",5,"[9, 10, 11, 12, 13, 14]","[13.75, 13.12, 12.55, 9.8, 9.17]",Oc1c(O)c2c(cc1)[C@H]1c3cc(O)c(O)cc3C[C@@]1(O)CO2,"[-5, -4, -3, -2, -1, 0]"
C09932,KEGG,"{u'e-': 338, u'H': 34, u'C': 32, u'O': 14}","InChI=1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30?,31-,32?/m1/s1",5,"[29, 30, 31, 32, 33, 34]","[13.8, 13.16, 12.48, 11.93, 8.91]",COc1c(O)c2ccc(c3ccccc3)c3c2c(C=C(O[C@@H]2O[C@H](CO)C(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]2O)C3=O)c1,"[-5, -4, -3, -2, -1, 0]"
C09933,KEGG,"{u'e-': 110, u'H': 13, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1",0,"[13, 14]",[4.15],COC(=O)c1c2C[C@H](O)[C@H](C)c2cnc1,"[0, 1]"
C09934,KEGG,"{u'e-': 458, u'H': 51, u'C': 44, u'O': 17, u'N': 1}","InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37+,38-,39+,42+,43-,44-/m1/s1",0,"[51, 52]",[2.63],CC[C@@H]1CCC(=O)O[C@@H]2[C@@H](C)[C@@]34O[C@@](C)(COC(=O)c5c1nccc5)[C@@H]([C@@H]3OC(=O)c1ccccc1)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C,"[0, 1]"
C09935,KEGG,"{u'e-': 370, u'H': 40, u'C': 38, u'O': 11, u'N': 2}","InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1",0,"[40, 41, 42]","[3.54, 2.94]",C[C@@H]1C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(COC(=O)c3cnccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cnccc3)[C@@H]3C[C@]12OC3(C)C,"[0, 1, 2]"
C09936,KEGG,"{u'e-': 138, u'H': 18, u'C': 16, u'O': 3}","InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1",0,[18],[],COc1cc2c(cc1C)C1=C(C)C(=O)O[C@H]1C[C@H]2C,[0]
C09937,KEGG,"{u'e-': 302, u'H': 35, u'C': 30, u'O': 10, u'N': 1}","InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24-,25-,29-,30+/m0/s1",0,"[35, 36]",[3.24],CC1CC[C@H](OC(=O)C)[C@@]2(C)[C@@H](OC(=O)c3cnccc3)[C@H](OC(=O)C)[C@@H]3[C@H](OC(=O)c4cocc4)[C@]12OC3(C)C,"[0, 1]"
C09938,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1",1,"[21, 22]",[10.63],CC(C)[C@H]1CC[C@H](C)c2c1cc(C)cc2O,"[-1, 0]"
C09939,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1",2,"[12, 13, 14]","[9.79, 8.24]",Cc1c(O)c2c(O[C@@H](CC2=O)c2ccccc2)cc1O,"[-2, -1, 0]"
C09940,KEGG,"{u'e-': 244, u'H': 40, u'C': 22, u'O': 4, u'N': 6}","InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1",2,"[38, 39, 40, 41, 42]","[11.73, 11.13, 0.62, 0.02]",C[C@@H]1CCC[C@H]([C@@H]2CNC(=[NH2+])N2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]2CNC(=[NH2+])N2)C(=O)OC1,"[0, 1, 2, 3, 4]"
C09941,KEGG,"{u'e-': 280, u'H': 41, u'C': 33, u'O': 5}","InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,35-36,38H,5,15-19H2,1-4,6-7H3/t24-,26-,32+/m1/s1",1,"[40, 41, 42]","[7.96, 4.46]",CC(=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)C(=C(C[C@@H]2[C@H](CC[C@]2(C)O)C(=C)C)C1=O)[O-])C,"[-2, -1, 0]"
C09942,KEGG,"{u'e-': 154, u'H': 20, u'C': 17, u'O': 4}","InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1",1,"[19, 20]",[8.47],COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1,"[-1, 0]"
C09943,KEGG,"{u'e-': 144, u'H': 26, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1",1,"[25, 26]",[9.62],CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[NH+](C)[C@H]2[C@]13C,"[0, 1]"
C09944,KEGG,"{u'e-': 280, u'H': 32, u'C': 32, u'O': 7}","InChI=1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3",2,"[30, 31, 32]","[9.03, 7.75]",COc1cc(OC)c2cc3C(C)OC(C)Cc3c(c3ccc4cc5CC(C)(O)CC(=O)c5c(O)c4c3O)c2c1,"[-2, -1, 0]"
C09945,KEGG,"{u'e-': 128, u'H': 24, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1",1,"[23, 24]",[9.81],C[C@H]1CC[C@H]2[C@H](C)CC[C@H]([NH+]2C1)c1cocc1,"[0, 1]"
C09946,KEGG,"{u'e-': 112, u'H': 13, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5-",1,"[12, 13]",[13.36],NC=C1C(=O)OCCC1(O)C(C=C)C=O,"[-1, 0]"
C09947,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1",0,[14],[],COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1,[0]
C09948,KEGG,"{u'e-': 272, u'H': 41, u'C': 33, u'O': 4}","InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3/b25-19+/t33-/m1/s1",1,"[40, 41, 42]","[7.86, 4.41]",CC(=CCC/C(=C/C[C@@]1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)C(=C(CC=C(C)C)C1=O)[O-])/C)C,"[-2, -1, 0]"
C09949,KEGG,"{u'e-': 120, u'H': 21, u'C': 14, u'O': 1, u'N': 1}","InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1",0,"[21, 22]",[5.99],C[C@H]1CC[C@H](c2c1ccc(C)n2)C(C)(C)O,"[0, 1]"
C09950,KEGG,"{u'e-': 128, u'H': 16, u'C': 16, u'O': 2}","InChI=1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3",0,[16],[],COc1cc2c(OC(C)(C)C=C2)c2ccccc12,[0]
C09951,KEGG,"{u'e-': 136, u'H': 9, u'C': 13, u'O': 6}","InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H",4,"[5, 6, 7, 8, 9, 10]","[11.86, 9.61, 8.42, 7.8, 6.92]",Oc1cc(O)c(C(=O)c2cc(O)c(O)cc2)c([O-])c1,"[-5, -4, -3, -2, -1, 0]"
C09952,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1",0,[14],[],COC1=CC(=O)O[C@H](C1)/C=C/c1cc2c(OCO2)cc1,[0]
C09953,KEGG,"{u'e-': 164, u'H': 20, u'C': 16, u'O': 6}","InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1",1,"[19, 20]",[10.1],CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1,"[-1, 0]"
C09954,KEGG,"{u'e-': 114, u'H': 12, u'C': 13, u'O': 3}","InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3",2,"[10, 11, 12]","[9.57, 8.35]",CC(=O)c1c(O)c2c(O)cccc2cc1C,"[-2, -1, 0]"
C09955,KEGG,"{u'e-': 210, u'C': 20, u'Cl': 1, u'H': 17, u'O': 6, u'N': 1}","InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1",1,"[16, 17, 18, 19, 20]","[9.3, 6.64, 3.26, 0.14]",C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(O)c2C(=O)O1,"[-2, -1, 0, 1, 2]"
C09956,KEGG,"{u'e-': 194, u'H': 16, u'C': 23, u'O': 5}","InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1",3,"[13, 14, 15, 16]","[9.74, 9.06, 7.47]",Oc1cc2c(cc1)c1c3[C@@H]4[C@H](CC(=O)c3c(O)cc1O)c1ccccc1O[C@@H]24,"[-3, -2, -1, 0]"
C09957,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2",0,"[7, 8]",[3.18],O=C1OCCc2c1cncc2,"[0, 1]"
C09958,KEGG,"{u'e-': 124, u'H': 12, u'C': 12, u'O': 5}","InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1",2,"[10, 11, 12]","[10.27, 8.43]",C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1,"[-2, -1, 0]"
C09959,KEGG,"{u'e-': 254, u'H': 28, u'C': 23, u'O': 11}","InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1",3,"[25, 26, 27, 28]","[13.21, 12.3, 11.54]",C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C09960,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+",0,[7],[],NC=C1C(=O)CCOC1=O,[0]
C09961,KEGG,"{u'e-': 108, u'H': 11, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2",0,"[11, 12]",[3.0],OCC1COC(=O)c2c1c(C=C)cnc2,"[0, 1]"
C09962,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3",0,[11],[],CC1NC=C2C(=O)OCCC2=C1C=O,[0]
C09963,KEGG,"{u'e-': 116, u'H': 12, u'C': 12, u'O': 4}","InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3",1,"[11, 12]",[9.46],COc1cc2c(c(O)c1)c(=O)oc(C)c2C,"[-1, 0]"
C09964,KEGG,"{u'e-': 114, u'H': 8, u'C': 11, u'O': 5}","InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)",3,"[5, 6, 7, 8, 9, 10]","[13.47, 10.99, 8.59, 6.78, 2.94]",Oc1c(O)c(=O)c2c(O)c(O)cccc2c1,"[-3, -2, -1, 0, 1, 2]"
C09965,KEGG,"{u'e-': 176, u'H': 24, u'C': 16, u'O': 7}","InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9?,12-,13-,14+,15-,16?/m1/s1",3,"[21, 22, 23, 24]","[13.2, 12.22, 10.29]",CC(CCc1ccc(O)cc1)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C09966,KEGG,"{u'e-': 208, u'H': 29, u'C': 23, u'O': 5}","InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1",1,"[28, 29, 30]","[8.39, 6.89]",CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c([O-])c12,"[-2, -1, 0]"
C09967,KEGG,"{u'e-': 180, u'H': 14, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1",5,"[9, 10, 11, 12, 13, 14]","[13.29, 12.4, 9.6, 9.0, 7.74]",CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C09968,KEGG,"{u'e-': 252, u'H': 27, u'C': 25, u'O': 9}","InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3",3,"[24, 25, 26, 27, 28, 29]","[11.36, 9.6, 8.93, 5.84, 4.68]",COc1c(C(=O)C(C)C)c(O)c(Cc2c([O-])c(C=O)c(O)c(C(=O)CC(C)C)c2[O-])c([O-])c1C,"[-6, -5, -4, -3, -2, -1]"
C09969,KEGG,"{u'e-': 284, u'H': 32, u'C': 31, u'O': 8}","InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3",2,"[30, 31, 32, 33, 34]","[8.62, 7.02, 5.5, 3.12]",CC(C)C(=O)C1=C(O)C(C)(C)C(=O)C(=C1[O-])Cc1c([O-])c(C(=O)c2ccccc2)c(OCC=C(C)C)cc1O,"[-4, -3, -2, -1, 0]"
C09970,KEGG,"{u'e-': 190, u'H': 26, u'C': 22, u'O': 4}","InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1",1,"[25, 26]",[13.88],COc1cc(OC)c2[C@H](O)C[C@H](Oc2c1CC=C(C)C)c1ccccc1,"[-1, 0]"
C09971,KEGG,"{u'e-': 226, u'H': 22, u'C': 26, u'O': 6}","InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3",4,"[18, 19, 20, 21, 22]","[9.7, 9.09, 8.42, 7.81]",CC(=O)c1c(O)c2c(O)c(ccc2cc1C)c1ccc2cc(C)c(C(=O)C)c(O)c2c1O,"[-4, -3, -2, -1, 0]"
C09972,KEGG,"{u'e-': 474, u'H': 34, u'C': 44, u'O': 22}","InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1",7,"[27, 28, 29, 30, 31, 32, 33, 34]","[13.47, 11.59, 11.0, 9.63, 8.9, 8.29, 7.76]",Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C09973,KEGG,"{u'e-': 278, u'H': 28, u'C': 27, u'O': 11}","InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1",2,"[26, 27, 28]","[12.7, 10.32]",OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C09974,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2",2,"[8, 9, 10]","[13.22, 8.48]",OC1CC(O)c2c(c(O)ccc2)C1=O,"[-2, -1, 0]"
C09975,KEGG,"{u'e-': 150, u'H': 13, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2",2,"[11, 12, 13, 14]","[9.44, 8.02, 6.79]",Oc1c(C(=O)CCc2ccccc2)c(O)c(C=O)c([O-])c1,"[-3, -2, -1, 0]"
C09976,KEGG,"{u'e-': 174, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1",2,"[20, 21, 22]","[11.06, 9.2]",C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=C(C)C1=CC3=O)C,"[-2, -1, 0]"
C09977,KEGG,"{u'e-': 220, u'H': 30, u'C': 25, u'O': 5}","InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+",2,"[28, 29, 30]","[8.98, 7.81]",CC(=CCC/C(=C/COc1cc(O)c2c(O)c3C(=O)CC(C)(O)Cc3cc2c1)/C)C,"[-2, -1, 0]"
C09978,KEGG,"{u'e-': 200, u'H': 21, u'C': 23, u'O': 5}","InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3",2,"[19, 20, 21, 22]","[11.51, 8.08, 6.21]",COc1c(C(=O)CCc2ccccc2)c(O)c(Cc2ccccc2O)c([O-])c1,"[-3, -2, -1, 0]"
C09979,KEGG,"{u'e-': 326, u'H': 49, u'C': 38, u'O': 6}","InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28+,37+,38-/m1/s1",2,"[47, 48, 49, 50]","[12.12, 8.02, 3.51]",CC(=CC[C@H]1C[C@@]2(C[C@@H](CCC(=C)C)C(=C)C)C(=O)C(=C([O-])c3cc(O)c(O)cc3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C)C,"[-3, -2, -1, 0]"
C09980,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+",0,[14],[],COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1,[0]
C09981,KEGG,"{u'e-': 170, u'H': 22, u'C': 18, u'O': 5}","InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1",2,"[20, 21, 22]","[10.38, 8.54]",C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C09982,KEGG,"{u'e-': 188, u'H': 15, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3",2,"[13, 14, 15, 16]","[9.7, 9.02, 6.62]",COc1c(O)cc(cc1)c1cc(=O)c2c(O)c(OC)c([O-])c(OC)c2o1,"[-3, -2, -1, 0]"
C09983,KEGG,"{u'e-': 148, u'H': 18, u'C': 15, u'O': 5}","InChI=1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3",1,"[17, 18]",[11.02],COc1c2C(O)OC(=O)c2cc(OCC=C(C)C)c1C,"[-1, 0]"
C09984,KEGG,"{u'e-': 144, u'H': 22, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1",1,"[21, 22]",[10.03],C[C@H]1CCc2c1c[n+](CCc1ccc(O)cc1)cc2C,"[0, 1]"
C09985,KEGG,"{u'e-': 116, u'H': 12, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1",0,"[12, 13, 14, 15]","[4.73, 2.97, 1.98]",COC(=O)c1c2CC(=O)N[C@@H](C)c2cnc1,"[0, 1, 2, 3]"
C09986,KEGG,"{u'e-': 110, u'H': 13, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1",0,"[13, 14]",[3.51],COC(=O)c1c2[C@H](O)C[C@@H](C)c2cnc1,"[0, 1]"
C09987,KEGG,"{u'e-': 94, u'H': 22, u'C': 11, u'N': 1}","InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1",1,"[21, 22]",[10.27],C[C@H]1CC[C@H]2[C@H]1C[NH+](C)C[C@H]2C,"[0, 1]"
C09988,KEGG,"{u'e-': 98, u'H': 18, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1",1,"[17, 18]",[8.4],C[C@H]1[C@@H]2C[NH+](C)C[C@H](C)C2=CC1=O,"[0, 1]"
C09989,KEGG,"{u'e-': 102, u'H': 22, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3",1,"[21, 22]",[9.92],CC1CCC2C1C[NH+](C)CC2CO,"[0, 1]"
C09990,KEGG,"{u'e-': 268, u'C': 30, u'H': 44, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1",2,"[42, 43, 44]","[9.87, 8.98]",C[C@@H]1CC[C@H]([NH+]2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H]([NH+]3C4)c3cocc3)CC[C@@H]12)c1cocc1,"[0, 1, 2]"
C09991,KEGG,"{u'e-': 96, u'H': 15, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1",0,"[15, 16]",[5.77],COCc1cncc2c1CC[C@@H]2C,"[0, 1]"
C09992,KEGG,"{u'e-': 466, u'H': 49, u'C': 43, u'O': 19, u'N': 1}","InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32+,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1",2,"[47, 48, 49, 50]","[12.96, 12.34, 2.71]",CC(=O)OC[C@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@H](OC(=O)C)[C@]41O[C@@]3(C)COC(=O)c1c(CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)C)[C@]4(C)O)nccc1,"[-2, -1, 0, 1]"
C09993,KEGG,"{u'e-': 272, u'H': 45, u'C': 28, u'O': 4, u'N': 4}","InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1",2,"[43, 44, 45, 46]","[11.42, 8.6, 3.39]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH+](C)C)[C@@H](Oc2ccc(cc2)C=CNC1=O)C(C)C,"[-1, 0, 1, 2]"
C09994,KEGG,"{u'e-': 304, u'H': 41, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1",2,"[39, 40, 41, 42]","[11.29, 8.55, 3.18]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)[NH+](C)C)[C@H](Oc2ccc(cc2)C=CNC1=O)c1ccccc1,"[-1, 0, 1, 2]"
C09995,KEGG,"{u'e-': 372, u'H': 46, u'C': 42, u'O': 5, u'N': 5}","InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36-,37-,38+/m0/s1",2,"[44, 45, 46, 47, 48]","[11.09, 7.58, 4.67, 0.48]",C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1,"[-1, 0, 1, 2, 3]"
C09996,KEGG,"{u'e-': 292, u'H': 40, u'C': 31, u'O': 4, u'N': 5}","InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-/t25-,26-,27-,28-/m0/s1",2,"[38, 39, 40, 41]","[11.43, 9.13, 3.5]",C[NH2+][C@@H](C(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C,"[-1, 0, 1, 2]"
C09997,KEGG,"{u'e-': 308, u'H': 44, u'C': 33, u'O': 4, u'N': 5}","InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27-,28-,29-,30-/m0/s1",2,"[42, 43, 44, 45]","[11.43, 8.79, 3.26]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)[NH+](C)C)[C@@H](Oc2ccc(cc2)C=CNC1=O)C(C)C,"[-1, 0, 1, 2]"
C09998,KEGG,"{u'e-': 356, u'H': 48, u'C': 39, u'O': 5, u'N': 5}","InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1",2,"[46, 47, 48, 49]","[11.07, 8.25, 3.0]",CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]12,"[-1, 0, 1, 2]"
C09999,KEGG,"{u'e-': 310, u'H': 39, u'C': 34, u'O': 5, u'N': 4}","InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/b21-20-/t22?,27-,28-,29-,31+/m0/s1",3,"[36, 37, 38, 39, 40, 41, 42]","[11.95, 10.96, 8.16, 3.6, 2.82, 1.28]",CCC(C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@@H](NC1=O)C(=O)c1ccccc1)c1ccccc1,"[-2, -1, 0, 1, 2, 3, 4]"
C10000,KEGG,"{u'e-': 294, u'H': 37, u'C': 33, u'O': 4, u'N': 4}","InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/b20-19-/t27-,28-,29-,30+/m0/s1",2,"[35, 36, 37, 38, 39, 40]","[13.8, 8.25, 5.4, 3.34, 2.67]",C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@@H]2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4]"
C10001,KEGG,"{u'e-': 270, u'H': 37, u'C': 29, u'O': 4, u'N': 4}","InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15-/t23-,24-,25-,26-/m0/s1",2,"[35, 36, 37, 38]","[11.37, 7.97, 3.23]",CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)[C@@H]1CCC[NH+]1C,"[-1, 0, 1, 2]"
C10002,KEGG,"{u'e-': 304, u'H': 41, u'C': 34, u'O': 4, u'N': 4}","InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29-,30-,31+/m0/s1",2,"[39, 40, 41, 42]","[11.24, 8.6, 3.19]",CC(C)C[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1,"[-1, 0, 1, 2]"
C10003,KEGG,"{u'e-': 272, u'H': 45, u'C': 28, u'O': 4, u'N': 4}","InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19?,22-,23-,24-,25-/m0/s1",2,"[43, 44, 45, 46]","[11.36, 8.86, 3.35]",CCC(C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C=CNC(=O)[C@H](CC(C)C)NC1=O)C(C)C,"[-1, 0, 1, 2]"
C10004,KEGG,"{u'e-': 362, u'H': 51, u'C': 37, u'O': 6, u'N': 6}","InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/t22-,28-,30-,31-,32+/m0/s1",2,"[49, 50, 51, 52, 53, 54]","[12.77, 8.86, 4.07, 3.02, 0.24]",CC[C@H](C)[C@H]([NH+](C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)c2ccc(OC1(C)C)cc2,"[-1, 0, 1, 2, 3, 4]"
C10005,KEGG,"{u'e-': 288, u'H': 43, u'C': 31, u'O': 4, u'N': 4}","InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28-/m1/s1",2,"[41, 42, 43, 44]","[11.27, 8.86, 3.26]",CC[C@@H](C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@H](CC(C)C)NC1=O)c1ccccc1,"[-1, 0, 1, 2]"
C10006,KEGG,"{u'e-': 296, u'H': 39, u'C': 33, u'O': 4, u'N': 4}","InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/b20-19-/t27-,28-,29-,30+/m0/s1",2,"[37, 38, 39, 40]","[11.17, 8.84, 3.12]",CC(C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1,"[-1, 0, 1, 2]"
C10007,KEGG,"{u'e-': 316, u'H': 40, u'C': 35, u'O': 4, u'N': 5}","InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1",2,"[38, 39, 40, 41]","[11.25, 8.84, 3.15]",CC(C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1,"[-1, 0, 1, 2]"
C10008,KEGG,"{u'e-': 374, u'H': 50, u'C': 39, u'O': 7, u'N': 5}","InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34?,35-/m0/s1",4,"[46, 47, 48, 49, 50, 51, 52, 53]","[11.3, 9.94, 8.11, 7.45, 6.74, 2.71, 0.42]",C[NH2+][C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(=C(C)C)NC(=O)[C@@H](C(O)c1ccccc1)N(C)C)C(=O)NC=Cc1ccc(O)cc1)c1ccccc1,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C10009,KEGG,"{u'e-': 272, u'H': 39, u'C': 29, u'O': 4, u'N': 4}","InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1",2,"[37, 38, 39]","[11.41, 7.14]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c(OC)ccc(c2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)[NH+](C)C,"[-1, 0, 1]"
C10010,KEGG,"{u'e-': 264, u'H': 37, u'C': 28, u'O': 4, u'N': 4}","InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b14-13-/t18-,22-,23-,25-/m0/s1",2,"[35, 36, 37]","[11.38, 7.56]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c(OC)ccc(c2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)[NH2+]C,"[-1, 0, 1]"
C10011,KEGG,"{u'e-': 230, u'H': 33, u'C': 23, u'O': 4, u'N': 4}","InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1",2,"[31, 32, 33]","[11.21, 7.5]",CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)C[NH+](C)C)Oc2ccc(cc2)C=CNC1=O,"[-1, 0, 1]"
C10012,KEGG,"{u'e-': 298, u'H': 45, u'C': 31, u'O': 5, u'N': 4}","InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20?,24-,25?,26-,27-,28-/m0/s1",2,"[43, 44, 45, 46]","[13.49, 8.86, 3.02]",CCC(C)[C@H]([NH+](C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CNC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C,"[-1, 0, 1, 2]"
C10013,KEGG,"{u'e-': 278, u'H': 38, u'C': 30, u'O': 4, u'N': 4}","InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1",1,"[37, 38, 39]","[11.47, 4.14]",CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)C=CNC(=O)[C@@H](NC2=O)C(C)C)c2ccccc2)C1=O,"[-1, 0, 1]"
C10014,KEGG,"{u'e-': 348, u'H': 46, u'C': 38, u'O': 5, u'N': 5}","InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/b21-20-/t30-,31-,32-,33-,34-/m0/s1",2,"[44, 45, 46, 47, 48]","[11.24, 8.67, 4.7, 0.29]",C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C=CNC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C,"[-1, 0, 1, 2, 3]"
C10015,KEGG,"{u'e-': 330, u'H': 50, u'C': 33, u'O': 6, u'N': 5}","InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1",1,"[49, 50, 51, 52, 53]","[8.56, 5.19, 3.22, 2.6]",CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3cc(OC)c(cc3)C=CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]12,"[0, 1, 2, 3, 4]"
C10016,KEGG,"{u'e-': 322, u'H': 48, u'C': 32, u'O': 6, u'N': 5}","InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1",2,"[46, 47, 48, 49, 50, 51]","[9.83, 8.54, 5.15, 3.21, 2.59]",CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3cc(O)c(cc3)C=CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]12,"[-1, 0, 1, 2, 3, 4]"
C10017,KEGG,"{u'e-': 278, u'H': 16, u'C': 30, u'O': 10}","InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H",4,"[12, 13, 14, 15, 16, 17, 18]","[9.13, 8.64, 8.19, 7.55, 6.58, 5.8]",Oc1ccc(cc1)c1cc([O-])c2c(=O)c(c(O)cc2o1)c1c([O-])cc(O)c2c1oc(cc2=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10018,KEGG,"{u'e-': 278, u'H': 16, u'C': 30, u'O': 10}","InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H",4,"[12, 13, 14, 15, 16, 17, 18]","[9.04, 8.56, 8.16, 7.71, 6.72, 6.09]",Oc1ccc(cc1)c1cc(O)c2c(=O)cc([O-])c(c2o1)c1c(O)ccc(c1)c1cc(=O)c2c(O)cc([O-])cc2o1,"[-6, -5, -4, -3, -2, -1, 0]"
C10019,KEGG,"{u'e-': 156, u'H': 14, u'C': 17, u'O': 5}","InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3",1,"[13, 14]",[7.37],COc1ccc(cc1)c1cc(O)c2c(=O)cc(OC)cc2o1,"[-1, 0]"
C10020,KEGG,"{u'e-': 270, u'H': 21, u'C': 24, u'O': 13}","InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1",4,"[17, 18, 19, 20, 21, 22]","[13.21, 12.2, 8.74, 7.3, 3.37]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10021,KEGG,"{u'e-': 180, u'H': 13, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3",3,"[10, 11, 12, 13, 14]","[12.09, 8.82, 8.23, 6.9]",COc1c([O-])c2c(O)c(OC)c(oc2cc1=O)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C10022,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3",3,"[8, 9, 10, 11, 12]","[12.82, 9.98, 8.43, 6.38]",COc1c2c(=O)c(O)c(oc2cc([O-])c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C10023,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H",2,"[8, 9, 10, 11]","[13.22, 8.34, 6.76]",Oc1c2c(O)c(O)c(=O)cc2oc(c1)c1ccccc1,"[-2, -1, 0, 1]"
C10024,KEGG,"{u'e-': 164, u'H': 16, u'C': 18, u'O': 5}","InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3",0,[16],[],COc1c(OC)c(OC)c2c(=O)cc(oc2c1)c1ccccc1,[0]
C10025,KEGG,"{u'e-': 232, u'H': 17, u'C': 21, u'O': 11}","InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",4,"[13, 14, 15, 16, 17, 18]","[13.33, 12.58, 12.01, 7.54, 2.62]",O[C@@H]1[C@@H](O)[C@H](Oc2c(O)c(O)c3c(=O)cc(oc3c2)c2ccccc2)O[C@@H]([C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C10026,KEGG,"{u'e-': 304, u'H': 27, u'C': 26, u'O': 15}","InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",6,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.65, 13.09, 12.58, 11.98, 8.74, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1cc(O)c(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10027,KEGG,"{u'e-': 196, u'H': 14, u'C': 18, u'O': 7, u'Cl': 1}","InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3",1,"[13, 14, 15]","[7.7, 6.53]",COc1c(OC)c2c(c(O)c1)c(=O)c(OC)c(o2)c1c([O-])c(Cl)ccc1,"[-2, -1, 0]"
C10028,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",1,"[9, 10, 11]","[8.18, 6.58]",Oc1cc(=O)c2c(O)cc(oc2c1)c1ccccc1,"[-1, 0, 1]"
C10029,KEGG,"{u'e-': 148, u'H': 14, u'C': 17, u'O': 4}","InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3",0,[14],[],COc1cc(OC)c2c(=O)cc(oc2c1)c1ccccc1,[0]
C10030,KEGG,"{u'e-': 196, u'H': 18, u'C': 19, u'O': 8}","InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3",2,"[16, 17, 18]","[9.05, 7.71]",COc1c(O)ccc(c1)c1c(OC)c(=O)c2c(O)c(OC)c(OC)cc2o1,"[-2, -1, 0]"
C10031,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3",3,"[13, 14, 15, 16]","[12.49, 9.04, 7.38]",COc1c(O)ccc(c1)c1c(OC)c(=O)c2c(O)c(O)c(OC)cc2o1,"[-3, -2, -1, 0]"
C10032,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3",2,"[14, 15, 16]","[9.22, 7.91]",COc1c(O)ccc(c1)c1cc(=O)c2c(O)c(OC)c(OC)cc2o1,"[-2, -1, 0]"
C10033,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3",3,"[11, 12, 13, 14]","[12.16, 8.77, 7.87]",COc1c(OC)c(O)c2c(=O)cc(oc2c1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C10034,KEGG,"{u'e-': 278, u'H': 16, u'C': 30, u'O': 10}","InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H",4,"[12, 13, 14, 15, 16, 17, 18]","[9.13, 8.66, 8.22, 7.71, 6.61, 5.82]",Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c([O-])cc2O)c1c([O-])cc(O)c2c1oc(cc2=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10035,KEGG,"{u'e-': 156, u'H': 16, u'C': 18, u'O': 4}","InChI=1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3",0,"[16, 17]",[3.94],CC1C(=O)c2c(oc(cc2=O)c2ccccc2)C(C)(C)C1=O,"[0, 1]"
C10036,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H",3,"[6, 7, 8, 9, 10]","[10.54, 8.34, 7.71, 6.37]",Oc1ccccc1c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C10037,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H",2,"[7, 8, 9, 10]","[10.49, 8.5, 6.32]",Oc1ccc(cc1)c1c(O)c(=O)c2c(o1)cc([O-])cc2,"[-3, -2, -1, 0]"
C10038,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",2,"[10, 11, 12, 13]","[9.57, 8.16, 6.58]",COc1c(O)cc(cc1)c1cc(O)c2c(O)cc(=O)cc2o1,"[-2, -1, 0, 1]"
C10039,KEGG,"{u'e-': 320, u'H': 32, u'C': 28, u'O': 15}","InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.52, 13.01, 12.44, 11.91, 9.55, 7.31]",COc1c(O)cc(cc1)c1cc(O)c2c(=O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,"[-6, -5, -4, -3, -2, -1, 0]"
C10040,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3",2,"[13, 14, 15]","[8.68, 7.1]",COc1c(OC)cc(cc1)c1cc(O)c2c([O-])c(OC)c(=O)cc2o1,"[-3, -2, -1]"
C10041,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",3,"[6, 7, 8, 9, 10]","[12.82, 10.15, 8.48, 6.32]",Oc1c(O)cc(cc1)c1c(O)c(=O)c2c(o1)cc([O-])cc2,"[-4, -3, -2, -1, 0]"
C10042,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/t12-,15-,16+,18-,21+/m1/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.53, 12.92, 12.37, 10.22, 8.49, 5.87]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])ccc2c1oc(c(O)c2=O)c1cc(O)c(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10043,KEGG,"{u'e-': 116, u'H': 10, u'C': 15, u'O': 2}",InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,0,[10],[],O=c1cc(oc2ccccc12)c1ccccc1,[0]
C10044,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",2,"[8, 9, 10, 11]","[9.67, 7.96, 6.38]",Oc1cc(=O)cc2oc(c(O)c(O)c12)c1ccccc1,"[-2, -1, 0, 1]"
C10045,KEGG,"{u'e-': 164, u'H': 16, u'C': 18, u'O': 5}","InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3",0,[16],[],COc1cc(OC)c2c(=O)c(OC)c(oc2c1)c1ccccc1,[0]
C10046,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",2,"[10, 11, 12]","[8.74, 7.35]",COc1cc(=O)c2c(O)cc(oc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C10047,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3",1,"[10, 11, 12]","[9.2, 6.51]",COc1c(O)ccc(c1)c1cc(=O)c2c(o1)cc([O-])cc2,"[-2, -1, 0]"
C10048,KEGG,"{u'e-': 294, u'H': 21, u'C': 32, u'O': 10}","InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3",3,"[18, 19, 20, 21, 22]","[8.84, 8.09, 7.31, 6.23]",COc1cc([O-])c2c(=O)cc(oc2c1)c1cc(c(OC)cc1)c1c2oc(cc(O)c2c(O)cc1=O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C10049,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3",2,"[16, 17, 18, 19]","[9.96, 7.92, 6.22]",CC(=CCc1c2oc(c(O)c(O)c2c(=O)cc1O)c1ccccc1)C,"[-2, -1, 0, 1]"
C10050,KEGG,"{u'e-': 242, u'H': 19, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1",6,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.4, 12.79, 12.12, 10.24, 8.78, 8.1, 6.76]",C[C@@H]1O[C@@H](Oc2c([O-])cc(O)c3c2oc(c(O)c3=O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10051,KEGG,"{u'e-': 250, u'H': 19, u'C': 21, u'O': 13}","InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1",6,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.35, 12.77, 12.11, 10.24, 8.78, 8.1, 6.76]",OC[C@H]1O[C@@H](Oc2c([O-])cc(O)c3c2oc(c(O)c3=O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10052,KEGG,"{u'e-': 142, u'H': 10, u'C': 14, u'O': 6}","InChI=1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3",3,"[7, 8, 9, 10]","[12.0, 8.45, 7.48]",COc1cc(O)c2c(=O)c3cc(O)c(O)cc3oc2c1,"[-3, -2, -1, 0]"
C10053,KEGG,"{u'e-': 142, u'H': 10, u'C': 14, u'O': 6}","InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3",3,"[7, 8, 9, 10]","[10.29, 8.61, 7.99]",COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,"[-3, -2, -1, 0]"
C10054,KEGG,"{u'e-': 156, u'H': 16, u'C': 18, u'O': 4}","InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3",2,"[14, 15, 16]","[8.5, 7.62]",CC(=CCc1c(O)c2c(cc1)c(=O)c1c(O)cccc1o2)C,"[-2, -1, 0]"
C10055,KEGG,"{u'e-': 154, u'H': 14, u'C': 18, u'O': 4}","InChI=1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3",1,"[13, 14]",[8.41],CC1(C)Oc2c(ccc3c2oc2cccc(O)c2c3=O)C=C1,"[-1, 0]"
C10056,KEGG,"{u'e-': 134, u'H': 8, u'C': 13, u'O': 6}","InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H",4,"[4, 5, 6, 7, 8]","[10.32, 9.16, 8.31, 7.44]",Oc1cc(O)c2c(oc3c(O)ccc(O)c3c2=O)c1,"[-4, -3, -2, -1, 0]"
C10057,KEGG,"{u'e-': 278, u'H': 17, u'C': 30, u'O': 10}","InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H",2,"[15, 16, 17, 18, 19, 20]","[10.53, 8.18, 6.77, 6.14, 4.67]",Oc1ccc(cc1)c1cc(O)c2c(=O)c(Oc3ccc(cc3)c3cc(O)c4c(=O)cc(O)cc4o3)c([O-])cc2o1,"[-3, -2, -1, 0, 1, 2]"
C10058,KEGG,"{u'e-': 156, u'H': 11, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3",3,"[8, 9, 10, 11]","[9.01, 8.41, 7.09]",COc1c([O-])c2c(O)cc(oc2cc1=O)c1ccc(O)cc1,"[-4, -3, -2, -1]"
C10059,KEGG,"{u'e-': 162, u'H': 14, u'C': 18, u'O': 5}","InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3",2,"[12, 13, 14]","[8.41, 7.72]",CC1(C)Oc2cc3c(c(O)c2C=C1)c(=O)c1c(o3)c(O)ccc1,"[-2, -1, 0]"
C10060,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3",2,"[10, 11, 12]","[8.55, 7.84]",COc1cc(O)c2c(=O)c3c(oc2c1)c(OC)c(O)cc3,"[-2, -1, 0]"
C10061,KEGG,"{u'e-': 118, u'H': 8, u'C': 13, u'O': 4}","InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H",2,"[6, 7, 8]","[9.2, 8.33]",Oc1cc2c(oc3cccc(O)c3c2=O)cc1,"[-2, -1, 0]"
C10062,KEGG,"{u'e-': 336, u'H': 43, u'C': 38, u'O': 8}","InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36-,37-,38-/m1/s1",2,"[41, 42, 43, 44]","[11.74, 8.58, 3.76]",CC(=CCC[C@@]1(C)Oc2c(CC=C(C)C)c3c(c(O)c2C=C1)C(=O)C1=C[C@@H]2CC4C(C)(C)O[C@](C/C=C(/C)\C(=O)[O-])(C2=O)[C@@]14O3)C,"[-3, -2, -1, 0]"
C10063,KEGG,"{u'e-': 210, u'H': 23, u'C': 23, u'O': 6}","InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3",4,"[19, 20, 21, 22, 23]","[10.31, 8.98, 8.23, 7.12]",CC(=CCc1c([O-])c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O)C,"[-5, -4, -3, -2, -1]"
C10064,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3",2,"[10, 11, 12]","[9.68, 8.27]",COc1cc(O)c2c(=O)c3c(oc2c1)ccc(O)c3OC,"[-2, -1, 0]"
C10065,KEGG,"{u'e-': 126, u'H': 8, u'C': 13, u'O': 5}","InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H",3,"[5, 6, 7, 8]","[9.44, 8.84, 7.54]",Oc1cc2c(oc3cc(O)cc(O)c3c2=O)cc1,"[-3, -2, -1, 0]"
C10066,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3",2,"[8, 9, 10]","[9.18, 8.26]",COc1cc(O)c2c(=O)c3c(oc2c1)ccc(O)c3,"[-2, -1, 0]"
C10067,KEGG,"{u'e-': 228, u'H': 19, u'C': 20, u'O': 11}","InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1",5,"[14, 15, 16, 17, 18, 19]","[13.48, 12.59, 8.84, 8.0, 7.06]",COc1c(O)ccc2c1oc1cc(=O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c1c2O,"[-6, -5, -4, -3, -2, -1]"
C10068,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H",4,"[5, 6, 7, 8, 9, 10]","[13.42, 10.48, 8.68, 7.97, 6.56]",Oc1ccc(cc1)c1c(O)c(O)c2c([O-])c(O)c(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10069,KEGG,"{u'e-': 142, u'H': 10, u'C': 14, u'O': 6}","InChI=1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3",3,"[7, 8, 9, 10]","[9.71, 9.01, 7.55]",COc1c(O)cc2c(=O)c3c(O)cc(O)cc3oc2c1,"[-3, -2, -1, 0]"
C10070,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3",2,"[8, 9, 10]","[9.15, 7.55]",COc1cc2c(oc3cc(O)cc(O)c3c2=O)cc1,"[-2, -1, 0]"
C10071,KEGG,"{u'e-': 218, u'H': 26, u'C': 24, u'O': 6}","InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3",2,"[24, 25, 26]","[8.14, 7.53]",COc1c(CC=C(C)C)c2c(oc3c(c2=O)c2c(CCC(C)(C)O2)c(O)c3)cc1O,"[-2, -1, 0]"
C10072,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H",4,"[5, 6, 7, 8, 9, 10]","[13.26, 12.12, 8.86, 8.19, 6.75]",Oc1c(O)cc(cc1)c1cc(O)c2c([O-])c(O)c(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10073,KEGG,"{u'e-': 242, u'H': 19, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.23, 12.42, 11.84, 8.66, 7.87, 6.37]",OC[C@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C10074,KEGG,"{u'e-': 170, u'H': 14, u'C': 18, u'O': 6}","InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3",3,"[11, 12, 13, 14]","[11.02, 8.36, 7.47]",CC1(C)Oc2cc3c(c(O)c2C=C1)c(=O)c1c(o3)c(O)c(O)cc1,"[-3, -2, -1, 0]"
C10075,KEGG,"{u'e-': 212, u'H': 18, u'C': 19, u'O': 10}","InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1",5,"[13, 14, 15, 16, 17, 18]","[13.47, 12.58, 9.39, 8.78, 7.14]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1c(cc(O)cc1)c2=O,"[-5, -4, -3, -2, -1, 0]"
C10076,KEGG,"{u'e-': 208, u'H': 22, u'C': 23, u'O': 6}","InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3",3,"[19, 20, 21, 22]","[11.01, 8.33, 7.46]",CC(C)(C=C)c1c2OC(C)(C)C=Cc2c(O)c2c1oc1c(ccc(O)c1O)c2=O,"[-3, -2, -1, 0]"
C10077,KEGG,"{u'e-': 220, u'H': 17, u'C': 19, u'O': 11}","InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1",5,"[12, 13, 14, 15, 16, 17, 18]","[13.5, 12.67, 11.9, 8.8, 7.67, 6.98]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c2c(O)c3cc(O)c([O-])cc3oc2cc1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C10078,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H",4,"[5, 6, 7, 8, 9, 10]","[13.74, 12.15, 9.01, 8.41, 6.79]",Oc1cc([O-])c(O)c2c1c(=O)cc(o2)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C10079,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H",4,"[5, 6, 7, 8, 9, 10]","[13.77, 9.89, 8.68, 8.02, 6.57]",Oc1cc(O)c(O)cc1c1cc(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10080,KEGG,"{u'e-': 218, u'H': 25, u'C': 24, u'O': 6}","InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3",3,"[22, 23, 24, 25]","[9.04, 7.94, 7.24]",COc1c(CC=C(C)C)c2c(oc3cc(=O)c(CC=C(C)C)c(O)c3c2O)cc1[O-],"[-4, -3, -2, -1]"
C10081,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3",2,"[8, 9, 10]","[8.48, 7.75]",COc1cc(O)c2c(=O)c3c(oc2c1)c(O)ccc3,"[-2, -1, 0]"
C10082,KEGG,"{u'e-': 126, u'H': 8, u'C': 13, u'O': 5}","InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H",3,"[5, 6, 7, 8]","[11.0, 8.48, 7.49]",Oc1c(O)c2c(cc1)c(=O)c1c(O)cccc1o2,"[-3, -2, -1, 0]"
C10083,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3",2,"[10, 11, 12]","[9.03, 8.19]",COc1cc(O)c2c(=O)c3c(oc2c1)ccc(OC)c3O,"[-2, -1, 0]"
C10084,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",3,"[8, 9, 10, 11, 12]","[10.63, 8.97, 7.91, 6.38]",COc1c(O)ccc(c1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C10085,KEGG,"{u'e-': 290, u'H': 36, u'C': 33, u'O': 7}","InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23?,32-,33-/m1/s1",2,"[34, 35, 36]","[11.74, 8.58]",CC(=CCc1c2OC(C)(C)C=Cc2c(O)c2c1O[C@@]13C4C[C@@H](C=C1C2=O)C(=O)[C@@]3(C/C=C(/C)\C=O)OC4(C)C)C,"[-2, -1, 0]"
C10086,KEGG,"{u'e-': 134, u'H': 8, u'C': 13, u'O': 6}","InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H",4,"[4, 5, 6, 7, 8]","[12.0, 9.2, 7.85, 7.25]",Oc1cc(O)c2c(oc3cc(O)c(O)cc3c2=O)c1,"[-4, -3, -2, -1, 0]"
C10087,KEGG,"{u'e-': 134, u'H': 9, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3",3,"[6, 7, 8, 9]","[9.21, 7.87, 7.26]",Cc1cc([O-])cc2c1c(O)c1c(O)cc(=O)cc1o2,"[-4, -3, -2, -1]"
C10088,KEGG,"{u'e-': 134, u'H': 8, u'C': 13, u'O': 6}","InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H",4,"[4, 5, 6, 7, 8]","[12.15, 9.25, 8.46, 7.46]",Oc1cc(O)c2c(oc3c(c(O)c(O)cc3)c2=O)c1,"[-4, -3, -2, -1, 0]"
C10089,KEGG,"{u'e-': 220, u'H': 18, u'C': 19, u'O': 11}","InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1",5,"[13, 14, 15, 16, 17, 18]","[13.2, 12.2, 9.18, 8.29, 7.43]",OC[C@H]1O[C@@H](Oc2c3c(=O)c4c(O)cc(O)cc4oc3c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10090,KEGG,"{u'e-': 178, u'H': 16, u'C': 19, u'O': 6}","InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1",1,"[15, 16]",[7.88],COc1c2c(=O)c3c(oc2c2C[C@@H](Oc2c1)[C@@]1(C)CO1)c(O)ccc3,"[-1, 0]"
C10091,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3",2,"[10, 11, 12]","[9.01, 8.18]",COc1cc(O)c2c(=O)c3c(O)ccc(OC)c3oc2c1,"[-2, -1, 0]"
C10092,KEGG,"{u'e-': 142, u'H': 10, u'C': 14, u'O': 6}","InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3",3,"[7, 8, 9, 10]","[12.13, 8.74, 8.07]",COc1cc(O)c2c(=O)c3c(oc2c1)ccc(O)c3O,"[-3, -2, -1, 0]"
C10093,KEGG,"{u'e-': 228, u'H': 20, u'C': 20, u'O': 11}","InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1",4,"[16, 17, 18, 19, 20]","[13.2, 12.2, 8.6, 7.98]",COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,"[-4, -3, -2, -1, 0]"
C10094,KEGG,"{u'e-': 126, u'H': 8, u'C': 13, u'O': 5}","InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H",3,"[5, 6, 7, 8]","[9.18, 8.04, 7.38]",Oc1cc(O)c2c(oc3c(cccc3O)c2=O)c1,"[-3, -2, -1, 0]"
C10095,KEGG,"{u'e-': 220, u'H': 18, u'C': 19, u'O': 11}","InChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1",5,"[13, 14, 15, 16, 17, 18]","[13.2, 12.2, 9.61, 8.97, 7.55]",OC[C@H]1O[C@@H](Oc2c(O)cc3c(=O)c4c(O)cc(O)cc4oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10097,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H",3,"[6, 7, 8, 9, 10]","[13.73, 9.02, 8.42, 6.79]",Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c([O-])cc2O,"[-4, -3, -2, -1, 0]"
C10098,KEGG,"{u'e-': 156, u'H': 11, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3",2,"[9, 10, 11, 12]","[9.65, 7.95, 6.38]",COc1ccc(cc1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-3, -2, -1, 0]"
C10099,KEGG,"{u'e-': 364, u'H': 35, u'C': 40, u'O': 11}","InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1",7,"[28, 29, 30, 31, 32, 33, 34, 35, 36]","[10.72, 10.01, 9.54, 9.05, 8.44, 8.01, 7.54, 6.33]",CC(=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3c(O)cc(O)cc3)c3c(O)cc(O)cc3)c(=O)cc([O-])c2c1O)c1c(O)cc(O)cc1)C,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10100,KEGG,"{u'e-': 402, u'H': 43, u'C': 45, u'O': 11}","InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1",7,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[10.7, 9.94, 9.49, 9.02, 8.4, 7.96, 7.45, 6.32]",CC(=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(=C[C@@H]2c2c3oc(c(CC=C(C)C)c(O)c3c([O-])cc2=O)c2c(O)cc(O)cc2)C)c2c(O)cc(O)cc2)c1O)C,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10101,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1",2,"[13, 14, 15, 16]","[9.28, 7.16, 3.62]",CC(=O)c1c2OC3=CC(=C(C(=O)C)C(=O)[C@@]3(C)c2c(O)c(C)c1O)[O-],"[-3, -2, -1, 0]"
C10102,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.92, 13.07, 12.58, 11.98, 8.74, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1cc(O)c(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10103,KEGG,"{u'e-': 278, u'H': 21, u'C': 24, u'O': 14}","InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1",5,"[16, 17, 18, 19, 20, 21, 22]","[13.25, 12.45, 11.88, 8.72, 7.3, 3.37]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O)cc2)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C10104,KEGG,"{u'e-': 242, u'H': 22, u'C': 22, u'O': 11}","InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.3, 12.46, 11.88, 8.77, 7.83]",COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C10105,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H",4,"[5, 6, 7, 8, 9, 10]","[11.47, 9.46, 8.27, 7.66, 6.37]",Oc1cc(O)c(cc1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10106,KEGG,"{u'e-': 222, u'H': 24, u'C': 25, u'O': 6}","InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3",3,"[21, 22, 23, 24]","[9.63, 8.24, 7.46]",CC(=CCc1c(oc2c(c(O)cc3c2C=CC(C)(C)O3)c1=O)c1c(O)cc(O)cc1)C,"[-3, -2, -1, 0]"
C10107,KEGG,"{u'e-': 164, u'H': 9, u'C': 15, u'O': 8}","InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",4,"[5, 6, 7, 8, 9, 10]","[11.38, 10.14, 8.35, 7.72, 6.37]",Oc1cc(cc(O)c1O)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10108,KEGG,"{u'e-': 242, u'H': 19, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1",6,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.85, 13.16, 12.23, 11.04, 8.35, 7.74, 6.37]",C[C@@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10109,KEGG,"{u'e-': 304, u'H': 27, u'C': 26, u'O': 15}","InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1",6,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.65, 13.09, 12.58, 11.98, 8.74, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1cc(O)c(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10110,KEGG,"{u'e-': 296, u'H': 27, u'C': 26, u'O': 14}","InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1",5,"[22, 23, 24, 25, 26, 27, 28]","[13.5, 12.9, 12.36, 8.76, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10111,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3",1,"[14, 15, 16]","[9.17, 6.62]",COc1ccc(cc1)c1cc(=O)c2c(O)c(OC)c([O-])c(OC)c2o1,"[-2, -1, 0]"
C10112,KEGG,"{u'e-': 212, u'H': 22, u'C': 21, u'O': 8}","InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3",0,[22],[],COc1c(OC)cc(cc1)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C10113,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H",2,"[7, 8, 9, 10]","[13.72, 8.71, 6.79]",Oc1cc([O-])c(O)c2c1c(=O)cc(o2)c1ccccc1,"[-3, -2, -1, 0]"
C10114,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1",5,"[14, 15, 16, 17, 18, 19, 20]","[13.49, 12.7, 12.02, 8.8, 8.0, 6.17]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)c1cc(O)c(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10115,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3",3,"[13, 14, 15, 16]","[11.24, 8.5, 7.13]",COc1cc(O)c2c(=O)c(OC)c(oc2c1)c1cc(O)c(OC)cc1O,"[-3, -2, -1, 0]"
C10116,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3",3,"[13, 14, 15, 16]","[12.49, 9.48, 7.39]",COc1c(O)cc(cc1)c1c(OC)c(=O)c2c(O)c(O)c(OC)cc2o1,"[-3, -2, -1, 0]"
C10117,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3",2,"[14, 15, 16]","[9.03, 7.15]",COc1cc(O)c2c(=O)c(OC)c(oc2c1)c1cc(OC)c(O)cc1,"[-2, -1, 0]"
C10118,KEGG,"{u'e-': 172, u'H': 11, u'C': 16, u'O': 8}","InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3",4,"[7, 8, 9, 10, 11, 12]","[12.82, 10.24, 8.82, 8.16, 6.89]",COc1c([O-])c2c(O)c(O)c(oc2cc1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C10119,KEGG,"{u'e-': 164, u'H': 12, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3",4,"[8, 9, 10, 11, 12]","[12.72, 12.02, 8.74, 7.56]",COc1c(O)c(O)c2c(=O)cc(oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C10120,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3",4,"[7, 8, 9, 10, 11, 12]","[12.83, 10.39, 8.73, 8.06, 6.75]",Cc1c([O-])c2c(O)c(O)c(oc2cc1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C10121,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H",2,"[8, 9, 10]","[10.89, 7.95]",Oc1c2oc(cc(=O)c2c(O)cc1)c1ccccc1,"[-2, -1, 0]"
C10122,KEGG,"{u'e-': 164, u'H': 9, u'C': 15, u'O': 8}","InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H",5,"[4, 5, 6, 7, 8, 9, 10]","[13.52, 12.72, 10.17, 8.67, 7.95, 6.56]",Oc1c(O)cc(cc1)c1c(O)c(O)c2c([O-])c(O)c(=O)cc2o1,"[-6, -5, -4, -3, -2, -1, 0]"
C10123,KEGG,"{u'e-': 160, u'H': 25, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/b12-11+/t18-/m0/s1",1,"[24, 25]",[9.63],O=C(C=Cc1ccccc1)N1CCCC(=C1)[C@@H]1CCCC[NH2+]1,"[0, 1]"
C10124,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1",2,"[14, 15, 16]","[13.15, 8.73]",OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CC[NH+]12,"[-1, 0, 1]"
C10125,KEGG,"{u'e-': 114, u'H': 21, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1",1,"[20, 21]",[9.63],CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1,"[0, 1]"
C10126,KEGG,"{u'e-': 86, u'H': 13, u'C': 10, u'N': 2}","InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1",1,"[12, 13, 14]","[8.81, 3.12]",C1[NH2+][C@@H](CC=C1)c1cnccc1,"[0, 1, 2]"
C10127,KEGG,"{u'e-': 106, u'H': 9, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3",0,"[9, 10]",[4.21],COc1cc(=O)oc(c1)c1cnccc1,"[0, 1]"
C10128,KEGG,"{u'e-': 76, u'H': 11, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",1,"[10, 11, 12]","[9.11, 3.78]",C[NH+]1CCC=C(C1)C(=O)[O-],"[-1, 0, 1]"
C10129,KEGG,"{u'e-': 84, u'H': 14, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",1,"[13, 14]",[8.23],COC(=O)C1=CCC[NH+](C)C1,"[0, 1]"
C10130,KEGG,"{u'e-': 168, u'H': 27, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/t16-,18+,19+/m0/s1",1,"[26, 27]",[9.58],C[NH+]1CCCC[C@@H]1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21,"[0, 1]"
C10131,KEGG,"{u'e-': 162, u'H': 27, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/b12-11-/t17-,18+/m1/s1",1,"[26, 27]",[10.46],O=C(C=Cc1ccccc1)N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1,"[0, 1]"
C10132,KEGG,"{u'e-': 102, u'H': 16, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1",2,"[14, 15, 16]","[13.15, 8.73]",OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CC[NH+]12,"[-1, 0, 1]"
C10133,KEGG,"{u'e-': 58, u'H': 8, u'C': 5, u'N': 3}","InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)",1,"[7, 8]",[11.34],NC(=[NH2+])c1c[nH]cc1,"[0, 1]"
C10134,KEGG,"{u'e-': 150, u'H': 15, u'C': 12, u'O': 7, u'N': 1}","InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1",3,"[12, 13, 14, 15, 16]","[13.61, 12.69, 11.3, 3.24]",O[C@H]1O[C@H](COC(=O)c2cnccc2)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C10135,KEGG,"{u'e-': 264, u'H': 52, u'C': 28, u'O': 4, u'N': 2}","InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1",2,"[50, 51, 52]","[9.9, 9.3]",C[C@@H]1[NH2+][C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)[NH2+]1,"[0, 1, 2]"
C10136,KEGG,"{u'e-': 166, u'H': 36, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1",1,"[35, 36]",[10.07],C[C@H]1[NH2+][C@@H](CCCCCCCCCCC(=O)C)CC[C@H]1O,"[0, 1]"
C10137,KEGG,"{u'e-': 144, u'H': 22, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1",2,"[20, 21, 22]","[13.21, 7.77]",COc1c(OC)cc(cc1)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)[NH+]1C,"[-1, 0, 1]"
C10138,KEGG,"{u'e-': 70, u'H': 16, u'C': 8, u'N': 1}","InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3",1,"[15, 16]",[9.68],CCCC1=[NH+]CCCC1,"[0, 1]"
C10139,KEGG,"{u'e-': 144, u'H': 28, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1",1,"[27, 28]",[9.02],CC/C=C/C=C/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](C)[NH+]1C,"[0, 1]"
C10140,KEGG,"{u'e-': 70, u'H': 10, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1",1,"[9, 10, 11, 12]","[10.68, 6.69, 1.69]",N[C@@]1(CC[NH2+]C1)C(=O)[O-],"[-1, 0, 1, 2]"
C10141,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1",2,"[12, 13, 14]","[12.91, 8.06]",OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C10142,KEGG,"{u'e-': 120, u'H': 20, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1",1,"[19, 20]",[9.31],C[NH+]1C[C@H]2CC[C@@H]1C[C@]12CC(=CC(=O)O1)C,"[0, 1]"
C10143,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1",2,"[12, 13, 14]","[13.18, 8.88]",OC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C10144,KEGG,"{u'e-': 80, u'H': 14, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1",2,"[12, 13, 14]","[13.43, 8.63]",OC[C@H]1[NH2+]CC[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C10145,KEGG,"{u'e-': 186, u'H': 24, u'C': 18, u'O': 5, u'N': 2}","InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10?,11-,12-,15+,16-/m1/s1",0,"[24, 25]",[2.93],C[C@H]1OC(=O)[C@@H](N=Cc2ccc(CO)n2[C@@H]2C(C)[C@@H](C)OC2=O)[C@@H]1C,"[0, 1]"
C10146,KEGG,"{u'e-': 96, u'H': 12, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)",0,"[12, 13, 14]","[5.86, 1.13]",CCCCc1cnc(cc1)C(=O)[O-],"[-1, 0, 1]"
C10147,KEGG,"{u'e-': 172, u'C': 11, u'H': 20, u'O': 2, u'N': 1, u'S': 4}","InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1",2,"[18, 19, 20]","[13.82, 8.94]",C[NH+]1[C@H](CC[C@@H]1[C@@H]1SSC[C@@H]1O)[C@@H]1SSC[C@@H]1O,"[-1, 0, 1]"
C10148,KEGG,"{u'e-': 116, u'H': 16, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2",1,"[15, 16, 17]","[9.47, 5.2]",Oc1ccc(cc1)C(C#N)N1CCCCC1,"[-1, 0, 1]"
C10149,KEGG,"{u'e-': 68, u'H': 9, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)",1,"[8, 9, 10]","[9.77, 3.76]",[O-]C(=O)C1=CCC[NH2+]C1,"[-1, 0, 1]"
C10150,KEGG,"{u'e-': 150, u'H': 19, u'C': 14, u'O': 5, u'N': 1}","InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1",2,"[17, 18, 19]","[12.35, 10.43]",COc1c(OC)c(O)c(C(=O)[C@H](C)C/C=C/C)c(=O)[nH]1,"[-2, -1, 0]"
C10151,KEGG,"{u'e-': 86, u'H': 13, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1",1,"[12, 13, 14]","[13.13, 2.02]",C[N+]1(C)CCC(O)[C@H]1C(=O)[O-],"[-1, 0, 1]"
C10152,KEGG,"{u'e-': 80, u'H': 18, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1",1,"[17, 18]",[9.9],C[C@@H](O)C[C@H]1CCC[NH+]1C,"[0, 1]"
C10153,KEGG,"{u'e-': 156, u'H': 26, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1",1,"[25, 26]",[8.25],CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)[NH+]1C,"[0, 1]"
C10154,KEGG,"{u'e-': 352, u'H': 78, u'C': 40, u'O': 2, u'N': 3}","InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1",3,"[75, 76, 77, 78]","[10.74, 10.2, 9.69]",C[C@@H]1[NH2+][C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)[NH2+]3)C[NH+]3CCCC23)CC[C@@H]1O,"[0, 1, 2, 3]"
C10155,KEGG,"{u'e-': 86, u'H': 16, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8-/m0/s1",2,"[14, 15, 16]","[13.37, 9.98]",O[C@H]1C[NH+]2CCCC[C@H]2[C@@H]1O,"[-1, 0, 1]"
C10156,KEGG,"{u'e-': 184, u'H': 30, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+",1,"[29, 30]",[9.56],C[NH+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,"[0, 1]"
C10157,KEGG,"{u'e-': 180, u'H': 26, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+",1,"[25, 26]",[7.98],C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1,"[0, 1]"
C10158,KEGG,"{u'e-': 82, u'H': 13, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3",0,"[13, 14]",[6.47],CC1CC2CC(=O)C1=C(C)N2,"[0, 1]"
C10159,KEGG,"{u'e-': 80, u'H': 20, u'C': 9, u'N': 1}","InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1",1,"[19, 20]",[10.31],CCC[C@H]1CCCC[NH+]1C,"[0, 1]"
C10160,KEGG,"{u'e-': 78, u'H': 10, u'C': 9, u'N': 2}","InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2",0,"[10, 11, 12]","[6.01, 2.1]",C1CN=C(C1)c1cnccc1,"[0, 1, 2]"
C10161,KEGG,"{u'e-': 84, u'H': 10, u'C': 10, u'N': 2}","InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3",0,"[10, 11]",[4.54],Cn1cccc1c1cnccc1,"[0, 1]"
C10162,KEGG,"{u'e-': 96, u'H': 18, u'C': 12, u'N': 1}","InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+",1,"[17, 18]",[9.47],C/C=C/C=CC=CC1=[NH+]CCCC1,"[0, 1]"
C10163,KEGG,"{u'e-': 94, u'H': 20, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1",1,"[19, 20]",[9.91],O[C@@H]1CCCC[C@]21CCC[NH2+]C2,"[0, 1]"
C10164,KEGG,"{u'e-': 64, u'H': 4, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",0,"[4, 5, 6]","[5.53, 0.99]",[O-]C(=O)c1ccccn1,"[-1, 0, 1]"
C10165,KEGG,"{u'e-': 78, u'H': 18, u'C': 9, u'N': 1}","InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1",1,"[17, 18]",[9.85],C/C=C/[C@H]1CCC[C@@H](C)[NH2+]1,"[0, 1]"
C10166,KEGG,"{u'e-': 168, u'H': 19, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+",0,[19],[],COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,[0]
C10167,KEGG,"{u'e-': 174, u'H': 36, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/t15-,17-,18+/m1/s1",1,"[35, 36]",[9.49],CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)[NH2+]1,"[0, 1]"
C10168,KEGG,"{u'e-': 80, u'H': 18, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1",1,"[17, 18]",[9.98],CCC[C@H]1CC[C@H](O)C[NH2+]1,"[0, 1]"
C10169,KEGG,"{u'e-': 134, u'H': 20, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3",1,"[19, 20]",[10.47],COc1c(OC)cc(cc1)C(=O)CC1CCC[NH2+]1,"[0, 1]"
C10170,KEGG,"{u'e-': 320, u'H': 50, u'C': 38, u'O': 2, u'N': 4}","InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32-,33-,34-,35-,36-/m1/s1",2,"[48, 49, 50]","[9.93, 9.33]",O=C([C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)c1ccccc1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1,"[0, 1, 2]"
C10171,KEGG,"{u'e-': 120, u'H': 22, u'C': 14, u'O': 1, u'N': 1}","InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m0/s1",1,"[21, 22]",[9.25],C[NH+]1CCCC[C@H]1C[C@H](O)c1ccccc1,"[0, 1]"
C10172,KEGG,"{u'e-': 78, u'H': 13, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1",0,"[13, 14]",[2.26],C[N+]1(C)CCC[C@H]1C(=O)[O-],"[0, 1]"
C10173,KEGG,"{u'e-': 94, u'H': 16, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1",2,"[14, 15, 16]","[13.28, 9.47]",O[C@@H]1C[NH+]2CCC[C@@H](O)[C@@H]2[C@@H]1O,"[-1, 0, 1]"
C10174,KEGG,"{u'e-': 144, u'H': 17, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+",0,[17],[],O=C(C=C/C=C/c1cc2c(OCO2)cc1)N1CCCC1,[0]
C10175,KEGG,"{u'e-': 390, u'H': 37, u'C': 32, u'O': 20}","InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29?,30+,31?,32-/m0/s1",7,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.97, 13.12, 12.6, 12.2, 11.73, 8.66, 7.87, 6.37]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(=O)cc([O-])c4c3O)c3cc(O)c(O)cc3)C(OC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10176,KEGG,"{u'e-': 164, u'H': 12, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",4,"[8, 9, 10, 11, 12]","[12.82, 10.04, 8.48, 7.13]",COc1cc(O)c2c(=O)c(O)c(oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C10177,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H",3,"[6, 7, 8, 9, 10]","[11.36, 9.99, 8.08, 6.31]",Oc1cc(cc(O)c1O)c1c(O)c(=O)c2c(o1)cc([O-])cc2,"[-4, -3, -2, -1, 0]"
C10178,KEGG,"{u'e-': 390, u'H': 40, u'C': 33, u'O': 19}","InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1",7,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.92, 13.48, 12.7, 12.26, 11.79, 8.56, 7.08]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10179,KEGG,"{u'e-': 278, u'H': 16, u'C': 30, u'O': 10}","InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H",4,"[12, 13, 14, 15, 16, 17, 18]","[9.05, 8.55, 8.07, 7.49, 6.68, 6.06]",Oc1ccc(cc1)c1cc(=O)c2c(o1)cc([O-])c(c2[O-])c1c(O)ccc(c1)c1cc(O)c2c(O)cc(=O)cc2o1,"[-6, -5, -4, -3, -2, -1, 0]"
C10180,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3",1,"[14, 15, 16]","[8.48, 6.91]",COc1ccc(cc1)c1c(OC)c(O)c2c([O-])c(OC)c(=O)cc2o1,"[-2, -1, 0]"
C10181,KEGG,"{u'e-': 296, u'H': 27, u'C': 26, u'O': 14}","InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",5,"[22, 23, 24, 25, 26, 27, 28]","[13.5, 12.9, 12.36, 8.76, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10182,KEGG,"{u'e-': 302, u'H': 23, u'C': 33, u'O': 10}","InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3",2,"[21, 22, 23, 24]","[8.19, 7.33, 6.23]",COc1ccc(cc1)c1cc(O)c2c(O)cc(=O)c(c2o1)c1c(OC)ccc(c1)c1cc(=O)c2c([O-])cc(OC)cc2o1,"[-3, -2, -1, 0]"
C10183,KEGG,"{u'e-': 196, u'H': 18, u'C': 19, u'O': 8}","InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3",2,"[16, 17, 18]","[8.71, 8.1]",COc1cccc(O)c1c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,"[-2, -1, 0]"
C10184,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",3,"[6, 7, 8, 9, 10]","[13.22, 8.88, 8.2, 6.75]",Oc1ccc(cc1)c1cc(O)c2c([O-])c(O)c(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C10185,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3",3,"[8, 9, 10, 11, 12]","[10.54, 8.83, 8.17, 6.89]",COc1c([O-])cc(O)c2c1oc(c(O)c2=O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C10186,KEGG,"{u'e-': 196, u'H': 20, u'C': 20, u'O': 7}","InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3",0,[20],[],COc1c(OC)cc(cc1)c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1,[0]
C10187,KEGG,"{u'e-': 242, u'H': 22, u'C': 22, u'O': 11}","InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1",4,"[18, 19, 20, 21, 22, 23]","[13.47, 12.69, 12.01, 8.71, 6.93]",COc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)c2c(O)cc(oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1]"
C10188,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",3,"[8, 9, 10, 11, 12]","[10.33, 9.22, 7.93, 6.38]",COc1c(O)cc(cc1)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C10189,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3",2,"[14, 15, 16]","[9.24, 7.63]",COc1ccc(cc1)c1c(O)c(=O)c2c(o1)c(OC)c(OC)cc2O,"[-2, -1, 0]"
C10190,KEGG,"{u'e-': 196, u'H': 20, u'C': 20, u'O': 7}","InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",0,[20],[],COc1ccc(cc1)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C10191,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3",3,"[13, 14, 15, 16]","[12.56, 9.23, 8.08]",COc1c(O)ccc(c1)c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1,"[-3, -2, -1, 0]"
C10192,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H",4,"[5, 6, 7, 8, 9, 10]","[13.93, 11.08, 8.53, 7.93, 6.57]",Oc1cc(cc(O)c1O)c1cc(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C10193,KEGG,"{u'e-': 172, u'H': 13, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3",2,"[11, 12, 13, 14]","[8.76, 8.05, 6.57]",COc1cc(cc(OC)c1O)c1cc(O)c2c([O-])cc(=O)cc2o1,"[-3, -2, -1, 0]"
C10194,KEGG,"{u'e-': 192, u'H': 16, u'C': 20, u'O': 7}","InChI=1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3",4,"[12, 13, 14, 15, 16]","[12.82, 10.19, 8.52, 7.28]",CC(=C)C1Cc2c(O)c3c(oc(c(O)c3=O)c3cc(O)c(O)cc3)cc2O1,"[-4, -3, -2, -1, 0]"
C10195,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.49, 12.9, 12.36, 8.76, 7.63, 5.74]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(O)c2c1=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10196,KEGG,"{u'e-': 304, u'H': 29, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.5, 12.9, 12.36, 8.76, 7.63, 5.74]",C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)c1c2oc(cc(O)c2c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-])c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10197,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3",2,"[10, 11, 12]","[8.71, 7.1]",COc1c(O)cc(O)c2c1oc(cc2=O)c1ccccc1,"[-2, -1, 0]"
C10198,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1",1,"[11, 12]",[11.96],O[C@@]12COc3c(ccc4c3OCO4)[C@@H]1Oc1cc3c(OCO3)cc21,"[-1, 0]"
C10199,KEGG,"{u'e-': 156, u'H': 13, u'C': 17, u'O': 5}","InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3",0,"[13, 14]",[6.92],COc1ccc(cc1)c1coc2cc([O-])c(OC)cc2c1=O,"[-1, 0]"
C10200,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2",2,"[8, 9, 10]","[9.35, 8.73]",Oc1cc2c(cc1)c1c(CO2)c2ccc(O)cc2o1,"[-2, -1, 0]"
C10201,KEGG,"{u'e-': 162, u'H': 12, u'C': 17, u'O': 6}","InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3",1,"[11, 12]",[8.66],COc1c2c(=O)c(coc2cc2c1OCO2)c1ccccc1O,"[-1, 0]"
C10202,KEGG,"{u'e-': 154, u'H': 9, u'C': 16, u'O': 6}","InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3",0,"[9, 10]",[6.07],COC1=CC(=O)C(=CC1=O)c1coc2c(ccc([O-])c2)c1=O,"[-1, 0]"
C10203,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3",3,"[9, 10, 11, 12]","[9.93, 8.55, 7.3]",COc1cc(=O)c2c(O)c(coc2c1)c1c(O)cc(O)cc1,"[-3, -2, -1, 0]"
C10204,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3",2,"[14, 15, 16]","[9.52, 8.6]",COc1cc(O)c2C(=O)C(COc2c1)c1c(OC)cc(O)cc1,"[-2, -1, 0]"
C10205,KEGG,"{u'e-': 138, u'H': 8, u'C': 15, u'O': 5}","InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",2,"[6, 7, 8]","[9.11, 7.11]",Oc1cc2c(cc1)c1c(c3ccc(O)cc3o1)c(=O)o2,"[-2, -1, 0]"
C10206,KEGG,"{u'e-': 188, u'H': 22, u'C': 21, u'O': 5}","InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1",2,"[20, 21, 22]","[12.06, 9.41]",COc1c(CC=C(C)C)c2c(cc1)[C@]1(O)COc3c(ccc(O)c3)[C@@H]1O2,"[-2, -1, 0]"
C10207,KEGG,"{u'e-': 186, u'H': 18, u'C': 20, u'O': 6}","InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3",3,"[15, 16, 17, 18]","[10.58, 9.29, 8.67]",CC1(C)Oc2c(C=C1)c1c(c(O)c2)C(=O)C(CO1)c1c(O)cc(O)cc1,"[-3, -2, -1, 0]"
C10208,KEGG,"{u'e-': 132, u'H': 9, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",1,"[8, 9, 10]","[8.96, 6.48]",Oc1ccc(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-2, -1, 0]"
C10209,KEGG,"{u'e-': 286, u'H': 26, u'C': 30, u'O': 10}","InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1",7,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.58, 11.12, 10.54, 9.98, 9.6, 9.26, 8.83]",O[C@H]1Cc2c(O[C@@H]1c1ccc(O)cc1)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)cc1)c(O)cc2O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10210,KEGG,"{u'e-': 962, u'H': 52, u'C': 82, u'O': 52}","InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1",7,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[10.46, 8.74, 8.37, 8.09, 7.84, 7.58, 7.23, 6.56]",Oc1c(O)c(Oc2c([O-])c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c4c(O)c([O-])c(O)cc4C(=O)O[C@@H]23)cc(c1)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10211,KEGG,"{u'e-': 480, u'H': 23, u'C': 41, u'O': 26}","InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1",6,"[17, 18, 19, 20, 21, 22, 23, 24, 25]","[11.42, 10.74, 9.49, 8.35, 7.88, 7.45, 6.9, 5.8]",OC1O[C@@H]2COC(=O)c3cc(O)c([O-])c(O)c3Oc3c([O-])cc4c(=O)oc5c(c(cc(O)c5O)C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)O[C@@H]12)c4c3[O-],"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10212,KEGG,"{u'e-': 482, u'H': 27, u'C': 41, u'O': 26}","InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1",8,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[12.06, 11.59, 11.17, 10.7, 8.49, 8.05, 7.69, 7.25]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10213,KEGG,"{u'e-': 482, u'H': 27, u'C': 41, u'O': 26}","InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1",8,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[13.35, 11.71, 11.13, 10.32, 8.49, 8.05, 7.68, 7.24]",O[C@@H]1[C@@H]2OC(=O)c3c(c(O)c(O)c(O)c13)c1c(O)c([O-])c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10214,KEGG,"{u'e-': 492, u'H': 28, u'C': 41, u'O': 27}","InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1",7,"[21, 22, 23, 24, 25, 26, 27, 28, 29]","[12.37, 11.66, 10.98, 8.68, 8.23, 7.85, 7.39, 3.15]",O[C@H]1[C@H]2[C@H](CC(=O)[O-])C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10215,KEGG,"{u'e-': 494, u'H': 31, u'C': 41, u'O': 27}","InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1",7,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[13.76, 12.28, 11.25, 8.77, 8.34, 7.99, 7.56, 3.16]",O[C@H]1[C@H]2[C@H](CC(=O)[O-])C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10216,KEGG,"{u'e-': 218, u'H': 20, u'C': 21, u'O': 9}","InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1",3,"[17, 18, 19, 20]","[13.2, 12.2, 8.96]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)c(=O)c(co3)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C10217,KEGG,"{u'e-': 236, u'H': 20, u'C': 24, u'O': 9}","InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[12.96, 12.38, 9.68, 9.2, 8.71]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c1c(OC(=O)C[C@@H]1c1cc(O)c(O)cc1)cc2O,"[-5, -4, -3, -2, -1, 0]"
C10218,KEGG,"{u'e-': 966, u'H': 56, u'C': 82, u'O': 52}","InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1",7,"[49, 50, 51, 52, 53, 54, 55, 56, 57]","[11.33, 10.4, 8.64, 8.24, 7.94, 7.64, 7.27, 6.57]",Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(Oc3c([O-])c(O)c(O)cc3C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10219,KEGG,"{u'e-': 328, u'H': 21, u'C': 27, u'O': 18}","InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1",8,"[13, 14, 15, 16, 17, 18, 19, 20, 21]","[13.82, 13.22, 12.11, 10.74, 9.79, 8.42, 7.92, 7.41]",O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10220,KEGG,"{u'e-': 414, u'H': 27, u'C': 35, u'O': 22}","InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1",7,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.75, 12.39, 11.26, 8.99, 8.46, 8.07, 7.61, 2.36]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)C(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10221,KEGG,"{u'e-': 302, u'H': 26, u'C': 30, u'O': 12}","InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[12.97, 12.38, 11.09, 10.52, 9.88, 9.48, 9.13, 8.69]",O[C@H]1Cc2c(O[C@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10222,KEGG,"{u'e-': 902, u'H': 74, u'C': 90, u'O': 36}","InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1",8,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[12.66, 10.3, 9.93, 9.67, 9.44, 9.22, 8.96, 8.58]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc(O)c3[C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc(O)c3[C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5c([C@@H]6[C@@H](O)[C@H](Oc7cc(O)cc(O)c67)c6cc(O)c(O)cc6)c(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c13)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10223,KEGG,"{u'e-': 388, u'H': 30, u'C': 37, u'O': 17}","InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1",7,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.71, 11.49, 10.88, 9.85, 9.33, 8.75, 8.0]",O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10224,KEGG,"{u'e-': 484, u'H': 29, u'C': 41, u'O': 26}","InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1",8,"[21, 22, 23, 24, 25, 26, 27, 28, 29]","[13.46, 11.6, 10.07, 8.74, 8.34, 8.03, 7.71, 7.29]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c([O-])c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10225,KEGG,"{u'e-': 436, u'H': 38, u'C': 45, u'O': 16}","InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1",8,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.14, 12.66, 12.2, 10.91, 9.98, 9.51, 9.13, 8.69]",O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3ccc(O)c4)c3cc(O)c(O)cc3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4c3ccc(O)c4)c3cc(O)c(O)cc3)c2O[C@@H]1c1cc(O)c(O)cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10226,KEGG,"{u'e-': 246, u'H': 13, u'C': 24, u'O': 11}","InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H",6,"[7, 8, 9, 10, 11, 12, 13, 14]","[10.58, 10.05, 9.5, 9.06, 8.62, 7.98, 6.85]",Oc1cc2c(c3c(o2)cc2Oc4c(O)cc(O)c(Oc5cc(O)cc(O)c5)c4Oc2c3[O-])c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10227,KEGG,"{u'e-': 318, u'H': 26, u'C': 30, u'O': 14}","InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26]","[11.42, 10.91, 10.41, 9.5, 8.97, 8.46]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c(O)cc2O,"[-6, -5, -4, -3, -2, -1, 0]"
C10228,KEGG,"{u'e-': 294, u'H': 26, u'C': 30, u'O': 11}","InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.8, 12.64, 11.1, 10.53, 9.93, 9.55, 9.19, 8.76]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10229,KEGG,"{u'e-': 964, u'H': 54, u'C': 82, u'O': 52}","InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1",7,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[10.46, 8.75, 8.37, 8.09, 7.84, 7.58, 7.23, 6.56]",Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c([O-])c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10230,KEGG,"{u'e-': 490, u'H': 26, u'C': 41, u'O': 27}","InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27]","[11.78, 11.07, 10.26, 8.46, 7.96, 7.46, 5.66]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c([O-])c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c([C-]2C4(O)O)c(cc(O)c5O)C(=O)O[C@@H]13,"[-8, -7, -6, -5, -4, -3, -2, -1]"
C10231,KEGG,"{u'e-': 286, u'H': 26, u'C': 30, u'O': 10}","InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1",7,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.63, 12.62, 10.9, 10.05, 9.62, 9.25, 8.81]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)cc(O)c([C@@H]1[C@H](O)[C@H](Oc3c1ccc(O)c3)c1ccc(O)cc1)c2O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10232,KEGG,"{u'e-': 492, u'H': 29, u'C': 41, u'O': 27}","InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/m1/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.7, 11.34, 10.3, 8.6, 8.13, 7.65, 5.68]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c([C-]3C4(O)O)c(cc(O)c5O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10233,KEGG,"{u'e-': 386, u'H': 32, u'C': 39, u'O': 15}","InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1",8,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[13.16, 12.68, 12.2, 10.2, 9.67, 9.32, 8.98, 8.56]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc1c3[C@H](CC(=O)O1)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10234,KEGG,"{u'e-': 276, u'H': 24, u'C': 30, u'O': 9}","InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1",5,"[19, 20, 21, 22, 23, 24]","[10.8, 10.06, 9.66, 9.3, 8.87]",O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)cc1)c1c(O[C@@]3(CC1c1c(O)cc(O)cc1O3)c1ccc(O)cc1)cc2O,"[-5, -4, -3, -2, -1, 0]"
C10235,KEGG,"{u'e-': 576, u'H': 29, u'C': 48, u'O': 32}","InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)",5,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[11.73, 10.9, 10.22, 8.16, 7.49, 6.85, 5.64, 3.44]",Oc1cc(cc(O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(Oc4c([O-])c(O)c(O)cc4C(=O)[O-])cc3C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)Oc5c([C-]2C4(O)O)c(cc(O)c5O)C(=O)OC13,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10236,KEGG,"{u'e-': 404, u'H': 23, u'C': 34, u'O': 22}","InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1",8,"[15, 16, 17, 18, 19, 20, 21, 22, 23]","[12.06, 11.59, 11.17, 10.7, 8.49, 8.05, 7.69, 7.25]",OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10237,KEGG,"{u'e-': 300, u'H': 24, u'C': 30, u'O': 12}","InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1",8,"[16, 17, 18, 19, 20, 21, 22, 23, 24]","[13.15, 12.66, 12.18, 10.66, 9.9, 9.47, 9.1, 8.66]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c1c(O[C@@]3(Oc4cc(O)cc(O)c4[C@H]1[C@H]3O)c1cc(O)c(O)cc1)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10238,KEGG,"{u'e-': 302, u'H': 26, u'C': 30, u'O': 12}","InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[12.97, 12.38, 11.09, 10.52, 9.88, 9.48, 9.13, 8.69]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10239,KEGG,"{u'e-': 452, u'H': 38, u'C': 45, u'O': 18}","InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1",6,"[32, 33, 34, 35, 36, 37, 38]","[12.67, 11.33, 10.75, 9.45, 8.94, 8.44]",O[C@H]1Cc2c(O)c([C@H]3[C@H](O)[C@H](Oc4c3ccc(O)c4)c3cc(O)c(O)c(O)c3)c(O)c([C@H]3[C@H](O)[C@H](Oc4c3ccc(O)c4)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10240,KEGG,"{u'e-': 966, u'H': 56, u'C': 82, u'O': 52}","InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1",7,"[49, 50, 51, 52, 53, 54, 55, 56, 57]","[11.62, 10.89, 10.28, 8.5, 8.05, 7.68, 7.24, 6.56]",Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c([O-])c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c(O)c(O)c4)c([O-])c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10241,KEGG,"{u'e-': 406, u'H': 25, u'C': 34, u'O': 22}","InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1",8,"[17, 18, 19, 20, 21, 22, 23, 24, 25]","[13.81, 13.19, 10.76, 9.8, 8.61, 8.18, 7.8, 7.34]",OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10242,KEGG,"{u'e-': 306, u'H': 8, u'C': 28, u'O': 16}","InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H",7,"[1, 2, 3, 4, 5, 6, 7, 8, 9]","[13.6, 13.0, 8.77, 8.32, 7.94, 7.55, 7.07, 6.57]",Oc1c(O)c([O-])c2c(c1)c(=O)oc1c(O)c3c4c(c(=O)oc5c4c(c(=O)o3)c3c(oc(=O)c4cc(O)c(O)c([O-])c34)c5O)c21,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C10243,KEGG,"{u'e-': 408, u'H': 28, u'C': 34, u'O': 22}","InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1",7,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.46, 11.59, 10.99, 8.72, 8.3, 7.95, 7.52]",OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10244,KEGG,"{u'e-': 148, u'H': 14, u'C': 17, u'O': 4}","InChI=1S/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3",1,"[13, 14]",[9.58],COc1cc2c3c(ccc4cc(O)c(OC)c(CO2)c34)c1,"[-1, 0]"
C10245,KEGG,"{u'e-': 214, u'H': 22, u'C': 20, u'O': 9}","InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.3, 12.69, 12.08, 9.6, 8.99]",OC[C@H]1O[C@@H](Oc2cc(C=Cc3cc(O)c(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10246,KEGG,"{u'e-': 150, u'H': 16, u'C': 17, u'O': 4}","InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3",1,"[15, 16]",[9.68],COc1cc(OC)c2c(ccc3cc(OC)c(O)cc23)c1,"[-1, 0]"
C10247,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3",2,"[14, 15, 16]","[10.36, 9.5]",COc1cc(CCc2ccccc2O)cc(O)c1,"[-2, -1, 0]"
C10248,KEGG,"{u'e-': 252, u'H': 24, u'C': 30, u'O': 6}","InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3",4,"[20, 21, 22, 23, 24]","[10.27, 9.76, 9.28, 8.59]",COc1c2c(CCc3c2ccc(O)c3)c(c(O)c1)c1c2ccc3cc(O)ccc3c2c(OC)cc1O,"[-4, -3, -2, -1, 0]"
C10249,KEGG,"{u'e-': 356, u'H': 32, u'C': 42, u'O': 9}","InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1",8,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[11.19, 10.73, 10.36, 10.05, 9.77, 9.5, 9.21, 8.82]",Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc3c2[C@H]1c1c([C@H]([C@H]2[C@H]3[C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2ccc(O)cc2)c(O)cc(O)c1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10250,KEGG,"{u'e-': 204, u'H': 28, u'C': 24, u'O': 4}","InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+",4,"[24, 25, 26, 27, 28]","[10.76, 10.19, 9.33, 8.74]",CC(=CCC/C(=C/Cc1c(O)cc(C=Cc2c(O)cc(O)cc2)cc1O)/C)C,"[-4, -3, -2, -1, 0]"
C10251,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3",2,"[14, 15, 16]","[10.03, 9.34]",COc1c(OC)c2c3c(COc4c3c(CC2)cc(O)c4)c1O,"[-2, -1, 0]"
C10252,KEGG,"{u'e-': 356, u'H': 32, u'C': 42, u'O': 9}","InChI=1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1",8,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[11.11, 10.67, 10.29, 9.87, 9.55, 9.27, 8.97, 8.56]",Oc1ccc(cc1)[C@H]1[C@@H]2[C@@H](c3c1c(O)cc(O)c3)C(=C([C@H](c1ccc(O)cc1)c1c2cc(O)cc1O)c1cc(O)cc(O)c1)c1ccc(O)cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10253,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2",3,"[11, 12, 13, 14]","[10.92, 10.21, 9.3]",Oc1cc(CCc2ccccc2O)cc(O)c1,"[-3, -2, -1, 0]"
C10254,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2",2,"[12, 13, 14]","[10.8, 9.35]",Oc1cc(CCc2ccccc2)cc(O)c1,"[-2, -1, 0]"
C10255,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2",3,"[11, 12, 13, 14]","[10.92, 10.22, 9.3]",Oc1ccc(CCc2cc(O)cc(O)c2)cc1,"[-3, -2, -1, 0]"
C10256,KEGG,"{u'e-': 146, u'H': 18, u'C': 16, u'O': 4}","InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3",2,"[16, 17, 18]","[10.39, 9.59]",COc1cc(CCc2ccc(O)cc2)cc(OC)c1O,"[-2, -1, 0]"
C10257,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3",2,"[12, 13, 14]","[10.18, 9.17]",COc1cc(O)c2c(CCc3c2ccc(O)c3)c1,"[-2, -1, 0]"
C10258,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2",2,"[10, 11, 12]","[9.85, 9.11]",Oc1cc2c3c(CCc4cc(O)cc(OC2)c34)c1,"[-2, -1, 0]"
C10259,KEGG,"{u'e-': 160, u'H': 22, u'C': 19, u'O': 3}","InChI=1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3",2,"[20, 21, 22]","[10.86, 9.52]",CC(=C)C(O)Cc1c(O)cc(CCc2ccccc2)cc1O,"[-2, -1, 0]"
C10260,KEGG,"{u'e-': 238, u'H': 22, u'C': 28, u'O': 6}","InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1",4,"[18, 19, 20, 21, 22]","[10.68, 9.74, 9.25, 8.75]",Oc1ccc(C=CC2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1,"[-4, -3, -2, -1, 0]"
C10261,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3",2,"[12, 13, 14]","[10.08, 9.25]",COc1c2c(CCc3c2c(O)ccc3)cc(O)c1,"[-2, -1, 0]"
C10262,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2",2,"[10, 11, 12]","[9.87, 9.25]",Oc1ccc(cc1)C1Cc2c(c(O)ccc2)C(=O)O1,"[-2, -1, 0]"
C10263,KEGG,"{u'e-': 154, u'H': 26, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13-,15-/m0/s1",2,"[24, 25, 26]","[11.35, 9.36]",CC(C)[C@](O)(C(C)O)C(=O)OCC1=CC[NH+]2CCC[C@@H]12,"[-1, 0, 1]"
C10264,KEGG,"{u'e-': 180, u'H': 21, u'C': 21, u'O': 4}","InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+",1,"[20, 21, 22]","[12.52, 2.78]",COc1c(CC=C(C)C)c(C=Cc2ccccc2)c(C(=O)[O-])c(O)c1,"[-2, -1, 0]"
C10265,KEGG,"{u'e-': 150, u'H': 16, u'C': 17, u'O': 4}","InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3",1,"[15, 16]",[9.72],COc1cc(OC)c2c(ccc3cc(O)c(OC)cc23)c1,"[-1, 0]"
C10266,KEGG,"{u'e-': 222, u'H': 24, u'C': 21, u'O': 9}","InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1",4,"[20, 21, 22, 23, 24]","[13.2, 12.2, 10.05, 9.24]",COc1c(O)ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1,"[-4, -3, -2, -1, 0]"
C10267,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3",1,"[15, 16]",[9.64],COc1cc(OC)c2c(CCc3c2c(O)ccc3)c1,"[-1, 0]"
C10268,KEGG,"{u'e-': 136, u'H': 13, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)",2,"[11, 12, 13, 14]","[13.36, 10.29, 2.63]",Oc1ccc(CCc2c(C(=O)[O-])c(O)ccc2)cc1,"[-3, -2, -1, 0]"
C10269,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2",2,"[12, 13, 14]","[10.5, 9.88]",Oc1ccc(CCc2cc(O)ccc2)cc1,"[-2, -1, 0]"
C10270,KEGG,"{u'e-': 232, u'H': 24, u'C': 28, u'O': 5}","InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2",3,"[21, 22, 23, 24]","[12.29, 9.04, 8.4]",Oc1cccc2c1Oc1cccc(CCc3cc(O)c(O)c(Oc4ccc(CC2)cc4)c3)c1,"[-3, -2, -1, 0]"
C10271,KEGG,"{u'e-': 138, u'H': 18, u'C': 16, u'O': 3}","InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3",1,"[17, 18]",[9.58],COc1cccc(CCc2cc(O)cc(OC)c2)c1,"[-1, 0]"
C10272,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3",1,"[15, 16]",[9.88],COc1cc(OC)c2c(CCc3c2ccc(O)c3)c1,"[-1, 0]"
C10273,KEGG,"{u'e-': 128, u'H': 12, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+",4,"[8, 9, 10, 11, 12]","[10.86, 10.28, 9.42, 8.85]",Oc1cc(O)c(C=Cc2cc(O)cc(O)c2)cc1,"[-4, -3, -2, -1, 0]"
C10274,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1",2,"[12, 13, 14]","[10.03, 9.41]",COc1c(O)cc(cc1)[C@H]1Cc2c(C(=O)O1)c(O)ccc2,"[-2, -1, 0]"
C10275,KEGG,"{u'e-': 206, u'H': 22, u'C': 20, u'O': 8}","InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.2, 12.2, 9.72, 9.1]",OC[C@H]1O[C@@H](Oc2cc(C=Cc3ccc(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C10276,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+",1,"[13, 14]",[9.38],COc1cc(C=Cc2ccccc2)cc(O)c1,"[-1, 0]"
C10277,KEGG,"{u'e-': 188, u'H': 25, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1",2,"[23, 24, 25, 26]","[13.76, 12.35, 6.64]",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](O)[C@@H](OC1=O)[C@@H]23,"[-2, -1, 0, 1]"
C10278,KEGG,"{u'e-': 128, u'H': 20, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1",1,"[19, 20]",[7.08],C/C=C(/C)\C(=O)O[C@H]1CC[NH+]2CC=C(CO)[C@H]12,"[0, 1]"
C10279,KEGG,"{u'e-': 188, u'H': 26, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14+,15+,18+/m0/s1",2,"[24, 25, 26]","[12.04, 8.5]",C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)C[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10280,KEGG,"{u'e-': 302, u'H': 46, u'C': 31, u'O': 8, u'N': 1}","InChI=1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/t22-,24-,25-,26-,27+,28-,31+/m1/s1",3,"[43, 44, 45, 46]","[13.2, 12.2, 10.17]",CC(=CCc1cc(cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1CC[NH+]2CCC[C@H]12)C,"[-2, -1, 0, 1]"
C10281,KEGG,"{u'e-': 152, u'H': 22, u'C': 19, u'O': 2}","InChI=1S/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3",2,"[20, 21, 22]","[10.61, 9.16]",CC(=CCc1c(O)cc(CCc2ccccc2)cc1O)C,"[-2, -1, 0]"
C10282,KEGG,"{u'e-': 216, u'H': 28, u'C': 21, u'O': 7, u'N': 1}","InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1",0,"[28, 29]",[6.96],C[C@@H]1C=C(C=C)C(=O)O[C@@H]2CC[NH+](C)CC=C(COC(=O)[C@@]1(C)OC(=O)C)C2=O,"[1, 2]"
C10283,KEGG,"{u'e-': 166, u'H': 20, u'C': 19, u'O': 4}","InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+",4,"[16, 17, 18, 19, 20]","[10.76, 10.19, 9.33, 8.74]",CC(=CCc1c(O)cc(C=Cc2c(O)cc(O)cc2)cc1O)C,"[-4, -3, -2, -1, 0]"
C10284,KEGG,"{u'e-': 92, u'H': 14, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1",2,"[12, 13, 14]","[13.31, 7.43]",OCC1=CC[NH+]2C[C@@H](O)[C@@H](O)[C@@H]12,"[-1, 0, 1]"
C10285,KEGG,"{u'e-': 158, u'H': 20, u'C': 19, u'O': 3}","InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+",3,"[17, 18, 19, 20]","[10.46, 9.56, 8.85]",CC(=CCc1c(O)cc(C=Cc2ccc(O)cc2)cc1O)C,"[-3, -2, -1, 0]"
C10286,KEGG,"{u'e-': 244, u'C': 21, u'Cl': 1, u'H': 31, u'O': 8, u'N': 1}","InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1",1,"[30, 31, 32]","[11.48, 6.93]",C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[NH+](C)CC[C@@H](OC1=O)C2=O,"[0, 1, 2]"
C10287,KEGG,"{u'e-': 136, u'H': 16, u'C': 16, u'O': 3}","InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+",1,"[15, 16]",[9.5],COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1,"[-1, 0]"
C10288,KEGG,"{u'e-': 222, u'H': 24, u'C': 21, u'O': 9}","InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1",4,"[20, 21, 22, 23, 24]","[13.2, 12.2, 9.96, 9.21]",COc1c(O)cc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,"[-4, -3, -2, -1, 0]"
C10289,KEGG,"{u'e-': 238, u'H': 22, u'C': 28, u'O': 6}","InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[10.73, 9.97, 9.57, 9.22, 8.78]",Oc1ccc(C=Cc2cc(O)cc3c2[C@H]([C@@H](O3)c2ccc(O)cc2)c2cc(O)cc(O)c2)cc1,"[-5, -4, -3, -2, -1, 0]"
C10290,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3",1,"[7, 8]",[10.84],COC1=CC(=O)c2c(oc(C)c2)C1=O,"[-1, 0]"
C10291,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3",1,"[9, 10]",[8.77],COc1c(O)c2c(cc1)C(=O)c1ccccc1C2=O,"[-1, 0]"
C10292,KEGG,"{u'e-': 152, u'H': 16, u'C': 16, u'O': 5}","InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1",3,"[13, 14, 15, 16]","[11.67, 10.2, 8.49]",CC(=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C10293,KEGG,"{u'e-': 196, u'H': 22, u'C': 21, u'O': 6}","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1",3,"[19, 20, 21, 22]","[11.54, 10.16, 8.49]",CC(=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C10294,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2",2,"[8, 9, 10]","[8.46, 7.8]",OCc1cc2c(c(O)c1)C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C10295,KEGG,"{u'e-': 182, u'H': 14, u'C': 20, u'O': 6}","InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1",3,"[11, 12, 13, 14]","[13.11, 8.95, 8.27]",O[C@H]1CC(=O)c2c(O)ccc3c2[C@@H]1[C@]1(O)C=CC(=O)c2c(O)ccc3c12,"[-3, -2, -1, 0]"
C10296,KEGG,"{u'e-': 176, u'H': 16, u'C': 16, u'O': 8}","InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1",3,"[13, 14, 15, 16]","[13.22, 12.42, 8.13]",COc1cc2c(c(O)c1)C(=O)C1=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]1O)C2=O,"[-3, -2, -1, 0]"
C10297,KEGG,"{u'e-': 132, u'H': 7, u'C': 14, u'O': 5}","InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H",2,"[5, 6, 7, 8]","[12.43, 9.72, 6.95]",Oc1c([O-])c(O)c2C(=O)c3ccccc3C(=O)c2c1,"[-3, -2, -1, 0]"
C10298,KEGG,"{u'e-': 222, u'H': 38, u'C': 24, u'O': 5}","InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3",0,[38],[],CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(=O)C,[0]
C10299,KEGG,"{u'e-': 214, u'H': 32, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1",2,"[30, 31, 32]","[10.55, 7.14]",C/C=C(/C)\C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12,"[-1, 0, 1]"
C10300,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'O': 4}","InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3",1,"[9, 10, 11]","[8.94, 5.35]",Cc1c2C(=O)C(O)C(=C)C(=O)c2c(O)cc1,"[-1, 0, 1]"
C10301,KEGG,"{u'e-': 178, u'H': 28, u'C': 16, u'O': 6, u'N': 1}","InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10?,12-,13+,16-/m0/s1",2,"[26, 27, 28]","[10.54, 7.82]",COC(C)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12)C(C)(C)O,"[-1, 0, 1]"
C10302,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3",0,[22],[],COC1=C(OC)C(=O)C2=C(C(CCC2(C)C=C)C(=C)C)C1=O,[0]
C10303,KEGG,"{u'e-': 258, u'H': 24, u'C': 23, u'O': 12}","InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1",4,"[20, 21, 22, 23, 24]","[13.2, 12.2, 8.84, 8.14]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3,"[-4, -3, -2, -1, 0]"
C10304,KEGG,"{u'e-': 166, u'H': 24, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1",1,"[23, 24]",[7.08],C[C@@H]1C(=O)OCC2=CC[NH+]3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23,"[0, 1]"
C10305,KEGG,"{u'e-': 220, u'H': 22, u'C': 21, u'O': 9}","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.48, 12.6, 8.97, 8.31]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@H]1c2c(c(O)ccc2)C(=O)c2c1cc(CO)cc2O,"[-4, -3, -2, -1, 0]"
C10306,KEGG,"{u'e-': 198, u'H': 14, u'C': 20, u'O': 8}","InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3",3,"[11, 12, 13, 14]","[12.57, 9.06, 7.15]",COc1cc2c(c(C)c1)c(=O)c1c(O)c3c(c(O)c1o2)C(=O)C(=CC3=O)OC,"[-3, -2, -1, 0]"
C10307,KEGG,"{u'e-': 306, u'H': 32, u'C': 27, u'O': 14}","InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",5,"[27, 28, 29, 30, 31, 32]","[13.62, 13.13, 12.63, 12.05, 8.53]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(CO)cc2O)[C@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10308,KEGG,"{u'e-': 262, u'H': 17, u'C': 30, u'O': 8}","InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3",3,"[14, 15, 16, 17, 18]","[8.38, 7.91, 7.5, 6.97]",Cc1cc2c(c(O)c1c1c([O-])c3c(cc1C)C(=O)c1c(c(O)ccc1)C3=O)C(=O)c1c(cccc1O)C2=O,"[-4, -3, -2, -1, 0]"
C10309,KEGG,"{u'e-': 280, u'H': 26, u'C': 29, u'O': 10}","InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m0/s1",2,"[24, 25, 26, 27, 28, 29]","[13.86, 7.03, 6.42, 3.19, 2.58]",COc1c(O)c2c3c(c1C[C@H](C)O)c1c(C[C@H](C)O)c(OC)c(O)c4c1c1c3C(=CC2=O)OCOC1=CC4=O,"[-2, -1, 0, 1, 2, 3]"
C10310,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3",1,"[9, 10]",[13.08],Cc1cc2c(cc1)C(=O)C=C(C)C2=O,"[-1, 0]"
C10311,KEGG,"{u'e-': 156, u'H': 8, u'C': 15, u'O': 5, u'Cl': 1}","InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3",2,"[6, 7, 8, 9]","[8.41, 7.43, 5.98]",Cc1cc2c(c(O)c1)C(=O)c1c(O)c(Cl)c([O-])cc1C2=O,"[-3, -2, -1, 0]"
C10312,KEGG,"{u'e-': 124, u'H': 8, u'C': 14, u'O': 4}","InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",2,"[6, 7, 8]","[8.54, 7.89]",Oc1cccc2c1C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C10313,KEGG,"{u'e-': 274, u'H': 28, u'C': 25, u'O': 12}","InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1",2,"[26, 27, 28]","[13.2, 12.2]",COc1c(OC)c(OC)c2C(=O)c3c(cc(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3OC)C(=O)c2c1,"[-2, -1, 0]"
C10314,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3",2,"[10, 11, 12]","[9.17, 8.52]",Cc1cc2c(c(O)c1)C(=O)c1c(C2)cccc1O,"[-2, -1, 0]"
C10315,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3",2,"[8, 9, 10]","[8.59, 7.94]",Cc1cc2c(c(O)c1)C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C10316,KEGG,"{u'e-': 218, u'H': 20, u'C': 21, u'O': 9}","InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1",3,"[17, 18, 19, 20]","[13.2, 12.2, 8.29]",Cc1cc2c(c(O)c1)C(=O)c1c(cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O,"[-3, -2, -1, 0]"
C10317,KEGG,"{u'e-': 190, u'H': 21, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m1/s1",2,"[19, 20, 21, 22]","[11.65, 9.31, 5.52]",CC(C)[C-]1C(=O)C(=O)c2c(C)c3c(OC(O)[C@]3(C)CC=C)c(O)c2C1=O,"[-3, -2, -1, 0]"
C10318,KEGG,"{u'e-': 504, u'H': 54, u'C': 60, u'O': 11}","InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1",0,"[54, 55, 56]","[5.69, 4.5]",CC(=CCC[C@@]1(C)Oc2c(C=C1)c1c(cc2)C(=O)C(=C([O-])C1=O)C1=C(C(=O)c2c(ccc3c2C=C[C@@](C)(CCC=C(C)C)O3)C1=O)C1=C([O-])C(=O)c2c(ccc3c2C=C[C@@](C)(CCC=C(C)C)O3)C1=O)C,"[-2, -1, 0]"
C10319,KEGG,"{u'e-': 214, u'H': 32, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1",2,"[30, 31, 32]","[10.55, 7.14]",C/C=C(/C)\C(=O)O[C@H]1CC[NH+]2CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)[C@H]12,"[-1, 0, 1]"
C10320,KEGG,"{u'e-': 206, u'H': 34, u'C': 22, u'O': 5}","InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3",0,[34],[],CCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(=O)C,[0]
C10321,KEGG,"{u'e-': 84, u'H': 14, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1",1,"[13, 14]",[8.05],OCC1=CC[NH+]2CC[C@H](O)[C@@H]12,"[0, 1]"
C10322,KEGG,"{u'e-': 126, u'H': 10, u'C': 14, u'O': 4}","InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3",0,[10],[],CC(=C)c1cc2c(o1)C(=O)c1c(c(C)co1)C2=O,[0]
C10323,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3",2,"[10, 11, 12]","[12.03, 9.33]",COC1=CC(=O)c2c3ccc(O)c(OC)c3ccc2C1=O,"[-2, -1, 0]"
C10324,KEGG,"{u'e-': 170, u'H': 28, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1",2,"[26, 27, 28]","[11.33, 7.82]",CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12,"[-1, 0, 1]"
C10325,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3",1,"[13, 14]",[12.48],CC(=CCC1=CC(=O)c2ccccc2C1=O)C,"[-1, 0]"
C10326,KEGG,"{u'e-': 162, u'H': 26, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1",2,"[24, 25, 26]","[11.34, 7.82]",CC(C)[C@@](O)([C@H](C)O)C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12,"[-1, 0, 1]"
C10327,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2",1,"[9, 10]",[8.64],OCc1c(O)c2c(cc1)C(=O)c1ccccc1C2=O,"[-1, 0]"
C10328,KEGG,"{u'e-': 180, u'H': 26, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1",2,"[24, 25, 26]","[12.37, 7.14]",C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10329,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3",2,"[8, 9, 10]","[10.53, 8.71]",Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,"[-2, -1, 0]"
C10330,KEGG,"{u'e-': 162, u'H': 26, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1",2,"[24, 25, 26]","[11.34, 7.82]",CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12,"[-1, 0, 1]"
C10331,KEGG,"{u'e-': 88, u'H': 8, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3",0,[8],[],COC1=CC(=O)C=C(OC)C1=O,[0]
C10332,KEGG,"{u'e-': 194, u'H': 14, u'C': 22, u'O': 6}","InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3",4,"[10, 11, 12, 13, 14]","[13.67, 12.54, 8.05, 7.22]",Cc1cc2c(c(O)c1)C(=O)C=C(C2=O)c1c(O)c2c(cc1C)C(=O)C=CC2=O,"[-4, -3, -2, -1, 0]"
C10333,KEGG,"{u'e-': 196, u'H': 25, u'C': 18, u'O': 7, u'N': 1}","InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1",1,"[24, 25]",[11.44],C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23,"[-1, 0]"
C10334,KEGG,"{u'e-': 192, u'H': 12, u'C': 18, u'O': 9}","InChI=1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1",5,"[7, 8, 9, 10, 11, 12]","[12.55, 11.77, 10.26, 8.73, 8.1]",O[C@H]1C[C@]2(O)[C@H](O1)Oc1c2c(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1,"[-5, -4, -3, -2, -1, 0]"
C10335,KEGG,"{u'e-': 106, u'H': 8, u'C': 11, u'O': 4}","InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3",1,"[7, 8, 9]","[8.68, 5.08]",OC1C(=C)C(=O)c2c(c(O)ccc2)C1=O,"[-1, 0, 1]"
C10336,KEGG,"{u'e-': 162, u'H': 26, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15-/m1/s1",1,"[25, 26, 27]","[11.34, 6.8]",CC(C)[C@@](O)(C(C)O)C(=O)O[C@@H]1CC[NH+]2CC=C(CO)[C@H]12,"[0, 1, 2]"
C10337,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3",0,[14],[],CC1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C,[0]
C10338,KEGG,"{u'e-': 182, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1",2,"[18, 19, 20]","[12.16, 8.65]",COc1c2C(=O)C=CC(=O)c2c(O)cc1[C@H](CC=C(C)C)OC(=O)C,"[-2, -1, 0]"
C10339,KEGG,"{u'e-': 188, u'H': 26, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1",1,"[25, 26, 27]","[12.38, 6.92]",C[C@@H]1O[C@]21C[C@@H](C)[C@@](C)(O)C(=O)OCC1=CC[NH+]3CC[C@@H](OC2=O)[C@@H]13,"[0, 1, 2]"
C10340,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1",0,[16],[],COc1cccc2c1C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O,[0]
C10341,KEGG,"{u'e-': 222, u'H': 34, u'C': 21, u'O': 7, u'N': 1}","InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21+/m1/s1",2,"[32, 33, 34]","[10.54, 7.14]",CO[C@H](C)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@H](OC(=O)/C(=C\C)/C)[C@@H]12)C(C)(C)O,"[-1, 0, 1]"
C10342,KEGG,"{u'e-': 160, u'H': 25, u'C': 17, u'O': 4}","InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3",1,"[24, 25, 26]","[9.67, 5.36]",CCCCCCCCCCC=C1C(O)C(=CC(=O)C1=O)[O-],"[-2, -1, 0]"
C10343,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",3,"[7, 8, 9, 10]","[9.08, 8.29, 7.29]",Cc1cc2c(c(O)c1)C(=O)c1c(cc(O)cc1O)C2=O,"[-3, -2, -1, 0]"
C10344,KEGG,"{u'e-': 210, u'H': 28, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15-,16-,20+/m1/s1",2,"[26, 27, 28]","[11.03, 8.14]",C/C=C(/C)\C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@@]3(O)[C@@H](C)OC(=O)[C@H]3C)[C@H]12,"[-1, 0, 1]"
C10345,KEGG,"{u'e-': 226, u'H': 20, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",4,"[16, 17, 18, 19, 20]","[13.2, 12.2, 8.38, 7.24]",Cc1cc2c(c(O)c1)C(=O)c1c(cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O,"[-4, -3, -2, -1, 0]"
C10346,KEGG,"{u'e-': 218, u'H': 20, u'C': 21, u'O': 9}","InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1",4,"[16, 17, 18, 19, 20]","[13.27, 12.21, 8.54, 7.86]",C[C@@H]1O[C@@H](Oc2cc3c(c(O)c2)C(=O)c2c(cc(C)cc2O)C3=O)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C10347,KEGG,"{u'e-': 162, u'H': 26, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15+/m1/s1",2,"[24, 25, 26]","[11.34, 7.82]",CC(C)[C@](O)(C(C)O)C(=O)OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12,"[-1, 0, 1]"
C10348,KEGG,"{u'e-': 130, u'H': 22, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1",1,"[21, 22]",[9.68],C/C=C(/C)\C(=O)OC[C@H]1[C@@H](O)C[NH+]2CCC[C@H]12,"[0, 1]"
C10349,KEGG,"{u'e-': 210, u'H': 18, u'C': 20, u'O': 9}","InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1",4,"[14, 15, 16, 17, 18]","[13.24, 11.86, 8.54, 7.86]",Cc1cc2c(c(O)c1)C(=O)c1c(cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc1O)C2=O,"[-4, -3, -2, -1, 0]"
C10350,KEGG,"{u'e-': 174, u'H': 24, u'C': 16, u'O': 6, u'N': 1}","InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1",3,"[21, 22, 23, 24]","[13.94, 11.49, 7.08]",C[C@H]1C(=O)O[C@@H]2CC[NH+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,"[-2, -1, 0, 1]"
C10351,KEGG,"{u'e-': 132, u'H': 20, u'C': 16, u'O': 2}","InChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+",0,[20],[],CC(=CCCC(=CCC1=CC(=O)C=CC1=O)C)C,[0]
C10352,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3",1,"[13, 14]",[7.5],CC(C)c1cc(O)c(C=O)c2c1C=C(C)C(=O)C2=O,"[-1, 0]"
C10353,KEGG,"{u'e-': 182, u'H': 28, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11?,12-,13-,15-,17-,18-/m1/s1",1,"[27, 28]",[9.0],CC1C[C@]2(C)CC(=O)O[C@@H]3CC[NH+]4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34,"[0, 1]"
C10354,KEGG,"{u'e-': 124, u'H': 10, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2",0,[10],[],OCc1cc2c(cc1)C(=O)c1ccccc1C2=O,[0]
C10355,KEGG,"{u'e-': 172, u'H': 12, u'C': 20, u'O': 5}","InChI=1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H",4,"[8, 9, 10, 11, 12]","[13.7, 9.42, 8.37, 7.71]",Oc1cccc2c1C(=O)C=C(C2=O)c1ccc(O)c2c(O)cccc12,"[-4, -3, -2, -1, 0]"
C10356,KEGG,"{u'e-': 100, u'H': 15, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1",1,"[14, 15, 16]","[13.34, 6.63]",CN1CCC(CO)C(=O)C(=O)CC1,"[-1, 0, 1]"
C10357,KEGG,"{u'e-': 236, u'H': 34, u'C': 22, u'O': 8, u'N': 1}","InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14?,16-,18-,21+,22+/m1/s1",2,"[32, 33, 34, 35]","[12.02, 11.21, 6.92]",CC(C)[C@@]1(O)CC(=O)OC(C)[C@@](O)(C(C)C)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1, 2]"
C10358,KEGG,"{u'e-': 194, u'H': 14, u'C': 22, u'O': 6}","InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3",4,"[10, 11, 12, 13, 14]","[12.93, 12.31, 8.26, 7.43]",Cc1cc2c(C(=O)C=CC2=O)c(O)c1c1c2C(=O)C=CC(=O)c2c(O)cc1C,"[-4, -3, -2, -1, 0]"
C10359,KEGG,"{u'e-': 204, u'H': 28, u'C': 19, u'O': 7, u'N': 1}","InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1",1,"[27, 28, 29]","[12.38, 6.93]",C[C@H]1O[C@@]21C[C@@H](C)[C@@](C)(O)C(=O)OCC1=CC[NH+](C)CC[C@@H](OC2=O)C1=O,"[0, 1, 2]"
C10360,KEGG,"{u'e-': 178, u'H': 17, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3",3,"[14, 15, 16, 17]","[8.94, 8.23, 7.11]",CC(=CCc1c([O-])cc2C(=O)c3c(c(O)cc(C)c3)C(=O)c2c1O)C,"[-4, -3, -2, -1]"
C10361,KEGG,"{u'e-': 194, u'H': 28, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17+,20-/m1/s1",2,"[26, 27, 28]","[12.0, 10.19]",COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CC[NH+]2CCC[C@@H]12,"[-1, 0, 1]"
C10362,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1",2,"[8, 9, 10]","[13.53, 8.04]",C[C@H](O)c1cc2c(o1)C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C10363,KEGG,"{u'e-': 182, u'H': 28, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1",2,"[26, 27, 28]","[12.37, 8.99]",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10364,KEGG,"{u'e-': 188, u'H': 26, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1",2,"[24, 25, 26]","[11.44, 7.14]",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10365,KEGG,"{u'e-': 226, u'H': 17, u'C': 24, u'O': 8}","InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3",4,"[13, 14, 15, 16, 17]","[9.32, 8.48, 7.92, 7.13]",COc1c(C(=O)C)c(O)c(c([O-])c1)c1c2C(=O)c3c(c(O)ccc3)C(=O)c2c(O)cc1C,"[-5, -4, -3, -2, -1]"
C10366,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3",0,"[14, 15]",[5.73],CC(=CC=C1C(O)C(=O)c2ccccc2C1=O)C,"[0, 1]"
C10367,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",0,[14],[],CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,[0]
C10368,KEGG,"{u'e-': 90, u'H': 5, u'C': 10, u'O': 3}","InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",0,"[5, 6]",[5.52],[O-]C1=CC(=O)c2ccccc2C1=O,"[-1, 0]"
C10369,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2",2,"[8, 9, 10]","[9.4, 7.78]",OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"[-2, -1, 0]"
C10370,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3",1,"[10, 11, 12]","[8.59, 6.98]",COCc1c([O-])cc2C(=O)c3ccccc3C(=O)c2c1O,"[-2, -1, 0]"
C10371,KEGG,"{u'e-': 122, u'H': 16, u'C': 15, u'O': 2}","InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3",0,[16],[],CC(C)c1c2C=C(C)C(=O)C(=O)c2c(C)cc1,[0]
C10372,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3",0,[16],[],COc1cccc2c1C(=O)C1=C(CCC(C)(C)O1)C2=O,[0]
C10373,KEGG,"{u'e-': 168, u'H': 27, u'C': 18, u'O': 4}","InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3",0,"[27, 28]",[5.69],CCCCCCCCCCCC1=C([O-])C(=O)C=C(OC)C1=O,"[-1, 0]"
C10374,KEGG,"{u'e-': 130, u'H': 8, u'C': 15, u'O': 4}","InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2",0,[8],[],O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1,[0]
C10375,KEGG,"{u'e-': 186, u'H': 24, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1",2,"[22, 23, 24]","[11.11, 7.14]",C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10376,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3",3,"[7, 8, 9, 10]","[11.2, 8.65, 7.44]",Cc1c(O)c2c(cc1)C(=O)c1c(ccc(O)c1O)C2=O,"[-3, -2, -1, 0]"
C10377,KEGG,"{u'e-': 158, u'H': 13, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1",1,"[12, 13, 14]","[8.23, 3.48]",C[C@@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C10378,KEGG,"{u'e-': 162, u'H': 26, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1",2,"[24, 25, 26]","[11.34, 7.82]",CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CC[NH+]2CC[C@H](O)[C@@H]12,"[-1, 0, 1]"
C10379,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3",3,"[7, 8, 9, 10]","[11.36, 8.37, 7.69]",Cc1cc2c(c(O)c1O)C(=O)c1c(cccc1O)C2=O,"[-3, -2, -1, 0]"
C10380,KEGG,"{u'e-': 190, u'H': 28, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1",2,"[26, 27, 28]","[12.37, 8.5]",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)C[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10381,KEGG,"{u'e-': 234, u'H': 22, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 8.19]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2c1C(=O)c1c(cccc1O)C2=O,"[-3, -2, -1, 0]"
C10382,KEGG,"{u'e-': 320, u'H': 32, u'C': 28, u'O': 15}","InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1",5,"[27, 28, 29, 30, 31, 32]","[13.47, 12.98, 12.43, 11.91, 8.3]",COc1cc2c(C(=O)c3c(cc(C)cc3O)C2=O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-5, -4, -3, -2, -1, 0]"
C10383,KEGG,"{u'e-': 182, u'H': 28, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1",1,"[27, 28]",[9.02],C/C=C(/C)\C(=O)O[C@@H]1CC[NH+]2CC[C@H](COC(=O)/C(=C\C)/CO)[C@H]12,"[0, 1]"
C10384,KEGG,"{u'e-': 234, u'H': 22, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 8.11]",COc1cc2c(c(O)c1)C(=O)c1c(cc(C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O,"[-3, -2, -1, 0]"
C10385,KEGG,"{u'e-': 414, u'H': 80, u'C': 53, u'O': 2}","InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+",0,[80],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=CCC1=CC(=O)C(=C(C)C1=O)C)C)/C)/C)/C)/C)/C)/C)/C)C,[0]
C10386,KEGG,"{u'e-': 206, u'H': 23, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1",0,[23],[],C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@H](CC(=O)n3cc2)OC1=O,[0]
C10387,KEGG,"{u'e-': 98, u'H': 8, u'C': 11, u'O': 3}","InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",2,"[6, 7, 8]","[13.32, 8.28]",CC1=CC(=O)c2c(cccc2O)C1=O,"[-2, -1, 0]"
C10388,KEGG,"{u'e-': 252, u'H': 31, u'C': 25, u'O': 8, u'N': 1}","InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1",0,[31],[],C/C=C(\C)/C(=O)O[C@@H]1C[C@H](OC(=O)C)n2ccc(COC(=O)/C(=C/C)/COC(=O)C=C(C)C)c12,[0]
C10389,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3",0,[12],[],CC(=CCC1=CC(=O)C=CC1=O)C,[0]
C10390,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3",0,[16],[],CCCCCC1=CC(=O)C=C(OC)C1=O,[0]
C10391,KEGG,"{u'e-': 178, u'H': 24, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1",2,"[22, 23, 24]","[12.04, 7.14]",C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10392,KEGG,"{u'e-': 268, u'H': 14, u'C': 30, u'O': 9}","InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3",4,"[10, 11, 12, 13, 14, 15, 16, 17]","[9.13, 8.61, 8.19, 7.75, 6.99, 6.03, 3.33]",Cc1c2c3c(CO)cc(O)c4c3c3c5c2c(c(O)c1)C(=O)c1c5c(c([O-])cc1O)c1c3c(C(=CC1=O)[O-])c4O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C10393,KEGG,"{u'e-': 180, u'H': 26, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1",2,"[24, 25, 26]","[12.36, 7.14]",C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC(=O)C1=C)[C@@H]23,"[-1, 0, 1]"
C10394,KEGG,"{u'e-': 154, u'H': 7, u'C': 15, u'O': 7}","InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)",3,"[4, 5, 6, 7, 8]","[13.49, 11.7, 8.52, 0.83]",Oc1c(O)c2c(c(O)c1C(=O)[O-])C(=O)c1ccccc1C2=O,"[-4, -3, -2, -1, 0]"
C10395,KEGG,"{u'e-': 132, u'H': 8, u'C': 14, u'O': 5}","InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",3,"[5, 6, 7, 8]","[12.81, 9.54, 7.59]",Oc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O,"[-3, -2, -1, 0]"
C10396,KEGG,"{u'e-': 196, u'H': 28, u'C': 19, u'O': 6, u'N': 1}","InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1",1,"[27, 28, 29]","[12.37, 6.96]",C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+](C)CC[C@@H](OC1=O)C2=O,"[0, 1, 2]"
C10397,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3",2,"[8, 9, 10]","[9.53, 7.92]",COc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O,"[-2, -1, 0]"
C10398,KEGG,"{u'e-': 98, u'H': 8, u'C': 11, u'O': 3}","InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3",2,"[6, 7, 8]","[12.73, 8.4]",Cc1cc2c(c(O)c1)C(=O)C=CC2=O,"[-2, -1, 0]"
C10399,KEGG,"{u'e-': 176, u'H': 29, u'C': 19, u'O': 4}","InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3",1,"[28, 29, 30]","[9.67, 5.36]",CCCCCCCCCCCCC=C1C(O)C(=CC(=O)C1=O)[O-],"[-2, -1, 0]"
C10400,KEGG,"{u'e-': 76, u'H': 14, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1",1,"[13, 14]",[9.69],OCC1=CC[NH+]2CCC[C@@H]12,"[0, 1]"
C10401,KEGG,"{u'e-': 146, u'H': 7, u'C': 15, u'O': 6}","InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)",2,"[5, 6, 7, 8]","[8.54, 7.89, 3.4]",Oc1cccc2c1C(=O)c1c(cc(cc1O)C(=O)[O-])C2=O,"[-3, -2, -1, 0]"
C10402,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3",2,"[8, 9, 10]","[9.32, 7.81]",Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"[-2, -1, 0]"
C10403,KEGG,"{u'e-': 154, u'H': 26, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1",2,"[24, 25, 26]","[11.35, 9.36]",CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CC[NH+]2CCC[C@@H]12,"[-1, 0, 1]"
C10404,KEGG,"{u'e-': 450, u'H': 36, u'C': 42, u'O': 20}","InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.29, 12.58, 12.03, 10.26, 8.98, 8.38, 3.83, 3.23]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(cc2O)C(=O)[O-])[C@@H]3[C@@H]2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3)C(=O)c3c2cc(cc3O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10405,KEGG,"{u'e-': 116, u'H': 10, u'C': 15, u'O': 2}","InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3",0,[10],[],Cc1cc2c(cc1)C(=O)c1ccccc1C2=O,[0]
C10406,KEGG,"{u'e-': 152, u'H': 10, u'C': 13, u'O': 8}","InChI=1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3",2,"[8, 9, 10]","[10.42, 8.66]",COC1=C(OC)C(=O)c2c(c(O)c3OCOc3c2O)C1=O,"[-2, -1, 0]"
C10407,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3",3,"[11, 12, 13, 14]","[10.72, 9.03, 8.04]",COc1cc2c(c(O)c1)C(=O)c1c(O)c(C)c(C)c(O)c1C2=O,"[-3, -2, -1, 0]"
C10408,KEGG,"{u'e-': 206, u'H': 32, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14?,16-,17-,20+/m1/s1",2,"[30, 31, 32]","[11.34, 7.14]",C/C=C(/C)\C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)C(C)O)[C@H]12,"[-1, 0, 1]"
C10409,KEGG,"{u'e-': 206, u'H': 32, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20+/m1/s1",2,"[30, 31, 32]","[11.34, 7.14]",C/C=C(\C)/C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)[C@](O)(C(C)C)C(C)O)[C@H]12,"[-1, 0, 1]"
C10410,KEGG,"{u'e-': 180, u'H': 26, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1",1,"[25, 26]",[7.17],C/C=C(/C)\C(=O)O[C@@H]1CC[NH+]2CC=C(COC(=O)/C(=C\C)/CO)[C@H]12,"[0, 1]"
C10411,KEGG,"{u'e-': 108, u'H': 18, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1",1,"[17, 18]",[9.59],COC(=O)[C@H]1[C@@H]2CCC[NH+]2C[C@@]1(C)O,"[0, 1]"
C10412,KEGG,"{u'e-': 192, u'H': 28, u'C': 17, u'O': 7, u'N': 1}","InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1",2,"[26, 27, 28]","[10.55, 7.22]",C[C@H](O)[C@](O)(C(=O)OCC1=CC[NH+]2CC[C@@H](OC(=O)C)[C@@H]12)C(C)(C)O,"[-1, 0, 1]"
C10413,KEGG,"{u'e-': 188, u'H': 26, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1",2,"[24, 25, 26]","[11.44, 7.14]",C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23,"[-1, 0, 1]"
C10414,KEGG,"{u'e-': 140, u'H': 12, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3",1,"[11, 12]",[9.76],COc1c(O)cc2c(oc(=O)cc2c2ccccc2)c1,"[-1, 0]"
C10415,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2",4,"[8, 9, 10, 11, 12]","[10.61, 9.6, 8.96, 7.83]",Oc1cc(O)c(cc1)C1COc2cc(O)cc(O)c2C1=O,"[-4, -3, -2, -1, 0]"
C10416,KEGG,"{u'e-': 282, u'H': 30, u'C': 26, u'O': 12}","InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1",5,"[25, 26, 27, 28, 29, 30]","[13.44, 12.58, 9.72, 9.12, 7.44]",CC(C)(O)C1Cc2cc(C3COc4c(c(O)cc(O)c4[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=O)c(O)cc2O1,"[-5, -4, -3, -2, -1, 0]"
C10417,KEGG,"{u'e-': 208, u'H': 22, u'C': 23, u'O': 6}","InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1",1,"[21, 22]",[11.72],COc1c(OC)cc2[C@H]3[C@@H](COc2c1)Oc1c(ccc2c1C=CC(C)(C)O2)C3=O,"[-1, 0]"
C10418,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3",3,"[17, 18, 19, 20]","[10.58, 9.09, 7.58]",CC(=CCc1c(O)ccc2c1OCC(C2=O)c1c(O)cc(O)cc1)C,"[-3, -2, -1, 0]"
C10419,KEGG,"{u'e-': 158, u'H': 14, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3",3,"[11, 12, 13, 14]","[9.67, 9.04, 7.83]",COc1cc(O)c(cc1)C1COc2cc(O)cc(O)c2C1=O,"[-3, -2, -1, 0]"
C10420,KEGG,"{u'e-': 226, u'H': 20, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1",4,"[16, 17, 18, 19, 20, 21]","[13.47, 12.58, 9.02, 8.01, 6.14]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c2occ(c(O)c2c(=O)cc1O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0, 1]"
C10421,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1",2,"[18, 19, 20]","[10.86, 9.52]",CC1(C)Oc2c(C=C1)c1c(C[C@@H](CO1)c1c(O)cc(O)cc1)cc2,"[-2, -1, 0]"
C10422,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1",2,"[16, 17, 18]","[12.15, 9.4]",CC1(C)Oc2cc3c(cc2C=C1)[C@@H]1Oc2c(ccc(O)c2)[C@]1(O)CO3,"[-2, -1, 0]"
C10424,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1",2,"[12, 13, 14]","[12.0, 9.8]",COc1c(O)cc2OC[C@]3(O)[C@@H](Oc4cc5c(OCO5)cc34)c2c1,"[-2, -1, 0]"
C10425,KEGG,"{u'e-': 210, u'H': 28, u'C': 25, u'O': 4}","InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1",2,"[26, 27, 28]","[10.67, 9.32]",CC(=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2c3C=CC(C)(C)O2)c1O)C,"[-2, -1, 0]"
C10426,KEGG,"{u'e-': 124, u'H': 14, u'C': 13, u'O': 4}","InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1",0,[14],[],CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1,[0]
C10427,KEGG,"{u'e-': 140, u'H': 16, u'C': 14, u'O': 5}","InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1",0,[16],[],COc1c(OC(=O)C)ccc(c1)[C@@H](OC(=O)C)C=C,[0]
C10428,KEGG,"{u'e-': 80, u'H': 12, u'C': 10, u'O': 1}","InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+",0,[12],[],COc1ccc(/C=C/C)cc1,[0]
C10429,KEGG,"{u'e-': 118, u'H': 14, u'C': 12, u'O': 4}","InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3",0,[14],[],COc1c2OCOc2c(OC)c(CC=C)c1,[0]
C10430,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-",0,[16],[],COc1cc(OC)c(OC)cc1/C=C\C,[0]
C10431,KEGG,"{u'e-': 180, u'H': 17, u'C': 15, u'O': 9}","InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1",3,"[14, 15, 16, 17, 18]","[13.2, 12.2, 9.83, 3.43]",OC[C@H]1O[C@@H](Oc2c(O)ccc(C=CC(=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C10432,KEGG,"{u'e-': 178, u'H': 17, u'C': 16, u'O': 8}","InChI=1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1",2,"[15, 16, 17, 18]","[12.61, 9.21, 3.28]",O[C@H]1C[C@H](O)CC(C1)(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C10433,KEGG,"{u'e-': 180, u'H': 18, u'C': 15, u'O': 9}","InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1",4,"[14, 15, 16, 17, 18]","[13.29, 12.65, 12.06, 9.21]",OC[C@H]1O[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C10434,KEGG,"{u'e-': 176, u'H': 15, u'C': 16, u'O': 8}","InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1",3,"[12, 13, 14, 15, 16]","[13.17, 12.47, 9.21, 3.94]",O[C@@H]1C=C(C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C10435,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+",0,[12],[],COc1cc2c(OCO2)cc1/C=C/C,[0]
C10436,KEGG,"{u'e-': 168, u'H': 24, u'C': 20, u'O': 3}","InChI=1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1",1,"[23, 24]",[10.3],COc1ccc(cc1)[C@@H]1CCC[C@H](CCc2ccc(O)cc2)O1,"[-1, 0]"
C10437,KEGG,"{u'e-': 246, u'H': 16, u'C': 22, u'O': 12}","InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1",4,"[12, 13, 14, 15, 16, 17, 18]","[12.91, 12.31, 9.51, 8.91, 4.68, 2.72]",Oc1c(O)cc(C=CC(=O)O[C@H]([C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)C(=O)[O-])C(=O)[O-])cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10438,KEGG,"{u'e-': 78, u'H': 7, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",0,"[7, 8]",[4.51],[O-]C(=O)C=Cc1ccccc1,"[-1, 0]"
C10439,KEGG,"{u'e-': 376, u'H': 44, u'C': 34, u'O': 16}","InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31?,32+,33?,34+/m0/s1",6,"[38, 39, 40, 41, 42, 43, 44]","[13.61, 13.12, 12.64, 12.25, 11.8, 10.19]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)C(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)C=Cc1ccccc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10441,KEGG,"{u'e-': 178, u'H': 17, u'C': 16, u'O': 8}","InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",2,"[15, 16, 17, 18]","[13.41, 9.4, 3.4]",O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C10443,KEGG,"{u'e-': 194, u'H': 20, u'C': 21, u'O': 6}","InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-",3,"[17, 18, 19, 20]","[10.13, 9.54, 8.79]",COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2)c1,"[-3, -2, -1, 0]"
C10444,KEGG,"{u'e-': 152, u'H': 17, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3/b9-7+",0,[17],[],COc1c(OC)cc(C=CC(=O)N2CCC=CC2=O)cc1,[0]
C10445,KEGG,"{u'e-': 270, u'H': 23, u'C': 25, u'O': 12}","InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1",5,"[18, 19, 20, 21, 22, 23, 24]","[13.34, 12.77, 12.25, 9.51, 8.91, 3.18]",O[C@@H]1C[C@](C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@H]1O)(OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C10446,KEGG,"{u'e-': 202, u'H': 16, u'C': 20, u'O': 8}","InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+",2,"[14, 15, 16, 17, 18]","[10.07, 9.21, 3.92, 3.31]",COc1cc(C=CC(=O)[O-])cc(c1O)c1c(O)c(OC)cc(C=CC(=O)[O-])c1,"[-4, -3, -2, -1, 0]"
C10447,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",2,"[7, 8, 9, 10]","[12.74, 9.29, 3.84]",Oc1c(O)cc(CCC(=O)[O-])cc1,"[-3, -2, -1, 0]"
C10448,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",1,"[13, 14]",[10.28],COc1c(O)ccc(CCCO)c1,"[-1, 0]"
C10449,KEGG,"{u'e-': 118, u'H': 14, u'C': 12, u'O': 4}","InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3",0,[14],[],COc1c(OC)c(CC=C)cc2c1OCO2,[0]
C10450,KEGG,"{u'e-': 416, u'H': 46, u'C': 35, u'O': 20}","InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.99, 13.21, 12.81, 12.49, 12.17, 11.76, 9.64, 9.01]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10451,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3",0,[16],[],COc1cc(CC=C)cc(OC)c1OC,[0]
C10452,KEGG,"{u'e-': 80, u'H': 12, u'C': 10, u'O': 1}","InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",0,[12],[],COc1ccc(CC=C)cc1,[0]
C10453,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",1,"[11, 12]",[9.94],COc1c(O)ccc(CC=C)c1,"[-1, 0]"
C10454,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",0,[14],[],COc1c(OC)cc(CC=C)cc1,[0]
C10455,KEGG,"{u'e-': 132, u'H': 17, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+",0,"[17, 18, 19]","[6.46, 4.51]",CC(C)CNC(=O)C=Cc1cc2c(OCO2)cc1,"[0, 1, 2]"
C10456,KEGG,"{u'e-': 330, u'H': 36, u'C': 29, u'O': 15}","InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.69, 13.1, 12.68, 12.3, 11.85, 9.64, 9.01]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10457,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3",3,"[13, 14, 15, 16]","[13.82, 9.49, 7.85]",COc1cc(OC)c(cc1)C1COc2cc(O)cc(O)c2C1=O,"[-3, -2, -1, 0]"
C10458,KEGG,"{u'e-': 228, u'H': 28, u'C': 20, u'O': 10}","InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1",4,"[24, 25, 26, 27, 28]","[13.51, 12.98, 12.31, 11.7]",OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C10459,KEGG,"{u'e-': 158, u'H': 24, u'C': 17, u'O': 4}","InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3",2,"[22, 23, 24]","[9.97, 8.66]",CCCCCC(=O)C=C(O)CCc1cc(OC)c(O)cc1,"[-2, -1, 0]"
C10460,KEGG,"{u'e-': 190, u'H': 24, u'C': 21, u'O': 5}","InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+",2,"[22, 23, 24]","[10.44, 9.78]",COc1c(O)ccc(CCC=CC(=O)CCc2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C10461,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1",1,"[15, 16]",[9.19],COc1cc2c(cc1)[C@@H]1COc3c(ccc(OC)c3O)[C@@H]1O2,"[-1, 0]"
C10462,KEGG,"{u'e-': 160, u'H': 26, u'C': 17, u'O': 4}","InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1",1,"[25, 26]",[9.95],CCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1,"[-1, 0]"
C10463,KEGG,"{u'e-': 226, u'H': 28, u'C': 21, u'O': 9}","InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15?,16+,18+,19-,20+,21?/m0/s1",3,"[25, 26, 27, 28]","[13.81, 12.68, 9.4]",OC[C@H]1OC(OC2CCCC[C@@H]2O)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C10464,KEGG,"{u'e-': 216, u'H': 22, u'C': 23, u'O': 7}","InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1",1,"[21, 22]",[11.08],COc1c(OC)cc2c(OC[C@H]3Oc4c(ccc5c4C[C@@H](O5)C(=C)C)C(=O)[C@@]23O)c1,"[-1, 0]"
C10465,KEGG,"{u'e-': 274, u'H': 26, u'C': 24, u'O': 13}","InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1",4,"[22, 23, 24, 25, 26]","[13.2, 12.2, 9.26, 7.84]",COc1cc(cc(O)c1OC)c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O,"[-4, -3, -2, -1, 0]"
C10466,KEGG,"{u'e-': 346, u'H': 36, u'C': 29, u'O': 17}","InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.43, 12.95, 12.6, 12.25, 11.82, 9.51, 8.91]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H](O)c3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10467,KEGG,"{u'e-': 154, u'H': 10, u'C': 16, u'O': 6}","InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2",2,"[8, 9, 10]","[8.99, 7.72]",Oc1ccc(cc1)c1coc2cc3c(OCO3)c(O)c2c1=O,"[-2, -1, 0]"
C10468,KEGG,"{u'e-': 270, u'H': 23, u'C': 25, u'O': 12}","InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1",5,"[18, 19, 20, 21, 22, 23, 24]","[13.61, 12.85, 12.29, 9.51, 8.91, 3.31]",O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H]1OC(=O)C=Cc1cc(O)c(O)cc1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C10469,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",1,"[11, 12]",[10.01],COc1c(O)ccc(/C=C/C)c1,"[-1, 0]"
C10470,KEGG,"{u'e-': 102, u'H': 9, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",1,"[8, 9, 10]","[9.85, 3.77]",COc1c(O)cc(C=CC(=O)[O-])cc1,"[-2, -1, 0]"
C10471,KEGG,"{u'e-': 164, u'H': 13, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3",2,"[11, 12, 13]","[8.65, 7.07]",COc1ccc(cc1)c1coc2cc(=O)c(OC)c([O-])c2c1O,"[-3, -2, -1]"
C10472,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+",0,[10],[],C/C=C/c1cc2c(OCO2)cc1,[0]
C10473,KEGG,"{u'e-': 432, u'H': 50, u'C': 37, u'O': 20}","InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1",7,"[43, 44, 45, 46, 47, 48, 49, 50]","[13.94, 13.24, 12.67, 12.26, 11.81, 10.23, 9.63]",COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10474,KEGG,"{u'e-': 236, u'H': 30, u'C': 21, u'O': 10}","InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1",4,"[26, 27, 28, 29, 30]","[13.52, 13.01, 12.44, 11.91]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C10475,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+",0,[10],[],COc1ccc(C=CC=O)cc1,[0]
C10476,KEGG,"{u'e-': 110, u'H': 14, u'C': 12, u'O': 3}","InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+",0,[14],[],CCOC(=O)C=Cc1ccc(OC)cc1,[0]
C10477,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+",2,"[8, 9, 10]","[12.61, 9.21]",COC(=O)C=Cc1cc(O)c(O)cc1,"[-2, -1, 0]"
C10478,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+",0,[14],[],COc1c(OC)cc(/C=C/C)cc1,[0]
C10479,KEGG,"{u'e-': 400, u'H': 44, u'C': 34, u'O': 19}","InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28?,29+,30-,31+,32-,33?,34+/m0/s1",8,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[13.54, 13.07, 12.71, 12.39, 12.05, 11.59, 9.64, 9.01]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)C(OC2OC[C@](O)(CO)[C@H]2O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10480,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",0,[12],[],COc1c2OCOc2cc(CC=C)c1,[0]
C10481,KEGG,"{u'e-': 328, u'H': 34, u'C': 29, u'O': 15}","InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28?,29+/m0/s1",6,"[28, 29, 30, 31, 32, 33, 34]","[13.41, 12.88, 12.47, 11.97, 9.51, 8.91]",C[C@@H]1OC(O[C@H]2[C@H](OC(=O)C=Cc3cc(O)c(O)cc3)[C@@H](CO)O[C@H]3OC[C@@H](O[C@H]23)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C10482,KEGG,"{u'e-': 152, u'H': 26, u'C': 17, u'O': 3}","InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3",1,"[25, 26]",[9.95],CCCCCCCC(=O)CCc1cc(OC)c(O)cc1,"[-1, 0]"
C10483,KEGG,"{u'e-': 154, u'H': 10, u'C': 13, u'O': 8}","InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1",2,"[8, 9, 10, 11, 12]","[12.61, 9.21, 5.01, 3.07]",Oc1c(O)cc(C=CC(=O)O[C@@H](CC(=O)[O-])C(=O)[O-])cc1,"[-4, -3, -2, -1, 0]"
C10484,KEGG,"{u'e-': 150, u'H': 16, u'C': 17, u'O': 4}","InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+",2,"[14, 15, 16]","[12.61, 9.21]",Oc1c(O)cc(C=CC(=O)OCCc2ccccc2)cc1,"[-2, -1, 0]"
C10485,KEGG,"{u'e-': 338, u'H': 36, u'C': 29, u'O': 16}","InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.47, 13.01, 12.65, 12.29, 11.85, 9.64, 9.01]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10486,KEGG,"{u'e-': 186, u'H': 18, u'C': 20, u'O': 6}","InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3",3,"[15, 16, 17, 18, 19]","[9.75, 8.54, 7.93, 6.54]",CC(=CCc1c(O)ccc(c1O)c1coc2cc(O)cc(=O)c2c1O)C,"[-3, -2, -1, 0, 1]"
C10487,KEGG,"{u'e-': 132, u'H': 16, u'C': 14, u'O': 4}","InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+",2,"[14, 15, 16]","[12.61, 9.21]",CC(=CCOC(=O)C=Cc1cc(O)c(O)cc1)C,"[-2, -1, 0]"
C10488,KEGG,"{u'e-': 416, u'H': 46, u'C': 35, u'O': 20}","InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.99, 13.21, 12.81, 12.49, 12.17, 11.76, 9.64, 9.01]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10490,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",0,[10],[],C=CCc1cc2c(OCO2)cc1,[0]
C10491,KEGG,"{u'e-': 238, u'H': 27, u'C': 27, u'O': 6}","InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3",0,"[27, 28]",[5.73],COc1ccc(cc1)c1c([O-])c2c(oc1=O)c(CC=C(C)C)c1OC(C)(C)C=Cc1c2OC,"[-1, 0]"
C10492,KEGG,"{u'e-': 258, u'H': 21, u'C': 26, u'O': 10}","InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1",6,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.13, 12.64, 12.15, 9.71, 9.23, 8.75, 3.14]",Oc1c(O)cc(C[C@@H](OC(=O)C=Cc2c(C=Cc3cc(O)c(O)cc3)c(O)c(O)cc2)C(=O)[O-])cc1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10493,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3",0,[12],[],COc1cc2c(OCO2)cc1CC=C,[0]
C10494,KEGG,"{u'e-': 150, u'H': 24, u'C': 17, u'O': 3}","InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+",1,"[23, 24]",[9.95],CCCCCC=CC(=O)CCc1cc(OC)c(O)cc1,"[-1, 0]"
C10495,KEGG,"{u'e-': 160, u'H': 18, u'C': 17, u'O': 5}","InChI=1S/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3",2,"[16, 17, 18]","[10.85, 9.51]",COc1cc(OC)c2CC(COc2c1)c1c(O)cc(O)cc1,"[-2, -1, 0]"
C10496,KEGG,"{u'e-': 116, u'H': 8, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/b8-5+",1,"[7, 8, 9, 10]","[9.47, 4.21, 3.49]",Oc1ccc(cc1)C(=CC(=O)[O-])CC(=O)[O-],"[-3, -2, -1, 0]"
C10497,KEGG,"{u'e-': 142, u'H': 21, u'C': 14, u'O': 3, u'N': 2}","InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+",2,"[19, 20, 21, 22, 23]","[10.41, 9.78, 6.69, 4.69]",COc1c(O)ccc(C=CC(=O)NCCCC[NH3+])c1,"[-1, 0, 1, 2, 3]"
C10498,KEGG,"{u'e-': 186, u'H': 18, u'C': 20, u'O': 6}","InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3",3,"[15, 16, 17, 18, 19]","[9.93, 8.62, 7.86, 6.35]",CC(=CCc1c(O)cc2occ(c(O)c2c1=O)c1c(O)cc(O)cc1)C,"[-3, -2, -1, 0, 1]"
C10499,KEGG,"{u'e-': 338, u'H': 36, u'C': 29, u'O': 16}","InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.67, 13.02, 12.62, 12.26, 11.82, 9.51, 8.91]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(O)c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10500,KEGG,"{u'e-': 438, u'H': 35, u'C': 43, u'O': 18}","InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1",7,"[28, 29, 30, 31, 32, 33, 34, 35, 36]","[13.09, 12.61, 12.14, 9.9, 9.46, 9.1, 8.66, 3.17]",Oc1c(O)cc(C=CC(=O)O[C@@H]2C[C@](C[C@@H](OC(=O)C=Cc3cc(O)c(O)cc3)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)(OC(=O)C=Cc2cc(O)c(O)cc2)C(=O)[O-])cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C10501,KEGG,"{u'e-': 330, u'H': 36, u'C': 29, u'O': 15}","InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.51, 13.03, 12.66, 12.3, 11.85, 9.64, 9.01]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C10502,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1",1,"[11, 12]",[9.42],Oc1cc2c(cc1)[C@@H]1Oc3cc4c(OCO4)cc3[C@@H]1CO2,"[-1, 0]"
C10503,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1",1,"[13, 14]",[9.42],COc1cc2c(cc1)[C@@H]1COc3c(ccc(O)c3)[C@@H]1O2,"[-1, 0]"
C10504,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",2,"[10, 11, 12]","[9.88, 9.13]",COc1c(O)cc2c(oc(=O)cc2c2ccc(O)cc2)c1,"[-2, -1, 0]"
C10505,KEGG,"{u'e-': 134, u'H': 14, u'C': 16, u'O': 3}","InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1",0,[14],[],COC1=CC(=O)C(=CC1=O)[C@H](C=C)c1ccccc1,[0]
C10506,KEGG,"{u'e-': 198, u'H': 18, u'C': 22, u'O': 6}","InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1",1,"[17, 18]",[11.56],CC1(C)Oc2c(C=C1)c1c(cc2)C(=O)[C@@H]2[C@@H](COc3cc4c(OCO4)cc23)O1,"[-1, 0]"
C10507,KEGG,"{u'e-': 160, u'H': 18, u'C': 17, u'O': 5}","InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1",2,"[16, 17, 18]","[9.93, 9.25]",COc1c(O)c(OC)c(cc1)[C@H]1COc2c(C1)ccc(O)c2,"[-2, -1, 0]"
C10508,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1",2,"[12, 13, 14]","[10.17, 9.34]",COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(O)c2,"[-2, -1, 0]"
C10509,KEGG,"{u'e-': 226, u'H': 22, u'C': 22, u'O': 9}","InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1",2,"[20, 21, 22]","[13.2, 12.2]",COc1ccc(cc1)c1coc2c(ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1=O,"[-2, -1, 0]"
C10510,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H",3,"[7, 8, 9, 10, 11]","[12.13, 8.79, 8.04, 6.54]",Oc1cc(=O)c2c(O)c(coc2c1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0, 1]"
C10511,KEGG,"{u'e-': 214, u'H': 24, u'C': 25, u'O': 5}","InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3",2,"[22, 23, 24]","[8.98, 7.37]",CC(=CCc1c2OC(C)(C)C=Cc2c2occ(c(O)c2c1=O)c1ccc(O)cc1)C,"[-2, -1, 0]"
C10512,KEGG,"{u'e-': 190, u'H': 14, u'C': 20, u'O': 7}","InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1",1,"[13, 14]",[10.66],COc1c2occc2cc2c1O[C@@H]1COc3cc4c(OCO4)cc3[C@@H]1C2=O,"[-1, 0]"
C10513,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.49, 12.9, 12.36, 8.98, 7.61, 5.71]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2occ(c(O)c2c1=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C10514,KEGG,"{u'e-': 170, u'H': 18, u'C': 20, u'O': 4}","InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1",1,"[17, 18]",[9.42],CC1(C)Oc2c(C=C1)c1c(cc2)[C@@H]2COc3c(ccc(O)c3)[C@@H]2O1,"[-1, 0]"
C10515,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1",2,"[18, 19, 20]","[10.05, 9.44]",CC1(C)Oc2c(C=C1)c(O)c(cc2)[C@@H]1COc2c(C1)ccc(O)c2,"[-2, -1, 0]"
C10516,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1",1,"[13, 14]",[11.98],COc1cc2c(cc1)[C@H]1Oc3cc4c(OCO4)cc3[C@@]1(O)CO2,"[-1, 0]"
C10517,KEGG,"{u'e-': 176, u'H': 17, u'C': 9, u'O': 11, u'P': 1}","InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5+,6+,7-,8+,9+/m0/s1",2,"[15, 16, 17, 18, 19]","[13.18, 12.21, 6.26, 1.24]",OC[C@@H](COP(=O)([O-])[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C10518,KEGG,"{u'e-': 240, u'H': 29, u'C': 26, u'O': 6, u'N': 1}","InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3",2,"[27, 28, 29, 30, 31]","[9.36, 8.12, 6.55, 3.53]",COc1c(CC=C(C)C)c(c(CC=C(C)C)c(O)c1N)c1coc2cc(O)cc(=O)c2c1O,"[-2, -1, 0, 1, 2]"
C10519,KEGG,"{u'e-': 222, u'H': 24, u'C': 25, u'O': 6}","InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3",3,"[21, 22, 23, 24]","[12.13, 8.7, 7.36]",CC(=CCc1c2OC(C)(C)C=Cc2c2occ(c(O)c2c1=O)c1cc(O)c(O)cc1)C,"[-3, -2, -1, 0]"
C10520,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3",2,"[10, 11, 12, 13]","[9.24, 8.11, 6.55]",COc1c(O)cc(cc1)c1coc2cc(O)cc(=O)c2c1O,"[-2, -1, 0, 1]"
C10521,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",2,"[10, 11, 12]","[8.97, 7.32]",COc1cc(=O)c2c(O)c(coc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C10522,KEGG,"{u'e-': 146, u'H': 9, u'C': 16, u'O': 5}","InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2",0,"[9, 10]",[6.48],[O-]c1cc2c(cc1)c(=O)c(co2)c1cc2c(OCO2)cc1,"[-1, 0]"
C10523,KEGG,"{u'e-': 176, u'H': 15, u'C': 20, u'O': 5}","InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3",1,"[14, 15, 16]","[9.11, 6.92]",CC(=CCc1cc2c(oc(=O)c3c2oc2cc(O)ccc32)cc1[O-])C,"[-2, -1, 0]"
C10524,KEGG,"{u'e-': 218, u'H': 19, u'C': 21, u'O': 9}","InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1",3,"[16, 17, 18, 19, 20]","[13.44, 12.56, 8.96, 6.03]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])ccc2c1occ(c2=O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C10525,KEGG,"{u'e-': 212, u'H': 18, u'C': 23, u'O': 7}","InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1",0,[18],[],COc1c(OC)cc2c(oc(=O)c3c2c(=O)c2c(o3)c3c(O[C@H](C3)C(=C)C)cc2)c1,[0]
C10526,KEGG,"{u'e-': 152, u'H': 18, u'C': 17, u'O': 4}","InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1",1,"[17, 18]",[9.78],COc1cc(OC)c(cc1)[C@@H]1COc2c(C1)ccc(O)c2,"[-1, 0]"
C10527,KEGG,"{u'e-': 156, u'H': 14, u'C': 17, u'O': 5}","InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3",1,"[13, 14]",[9.44],COc1cc2c(cc1)c(=O)c(co2)c1cc(OC)c(O)cc1,"[-1, 0]"
C10528,KEGG,"{u'e-': 182, u'C': 12, u'H': 13, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-5,10-11,13-16H,6H2,(H,17,18)(H2,19,20,21)/b9-5-/t10-,11+/m1/s1",2,"[11, 12, 13, 14, 15, 16]","[13.34, 8.07, 6.49, 3.94, 1.48]",OC(CNc1ccccc1C(=O)[O-])C(=O)[C@H](O)COP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C10529,KEGG,"{u'e-': 176, u'H': 16, u'C': 20, u'O': 5}","InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3",1,"[15, 16]",[7.14],CC1(C)CCc2c3oc4c(c3ccc2O1)c(=O)oc1c4ccc(O)c1,"[-1, 0]"
C10530,KEGG,"{u'e-': 196, u'H': 22, u'C': 21, u'O': 6}","InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3",3,"[19, 20, 21, 22]","[9.69, 9.07, 7.83]",COc1c(ccc(O)c1CC=C(C)C)C1COc2cc(O)cc(O)c2C1=O,"[-3, -2, -1, 0]"
C10531,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1",1,"[15, 16]",[9.55],COc1c(OC)cc2[C@@H]3Oc4c(ccc(O)c4)[C@@H]3COc2c1,"[-1, 0]"
C10532,KEGG,"{u'e-': 216, u'H': 22, u'C': 23, u'O': 7}","InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1",2,"[20, 21, 22]","[12.23, 8.96]",COc1c(OC)cc2[C@H]3[C@@H](COc2c1)Oc1c(c(O)cc2c1C[C@@H](O2)C(=C)C)C3=O,"[-2, -1, 0]"
C10533,KEGG,"{u'e-': 242, u'H': 22, u'C': 22, u'O': 11}","InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.2, 12.2, 9.0, 7.82]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(c(=O)c2c1O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C10534,KEGG,"{u'e-': 156, u'H': 11, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",3,"[8, 9, 10, 11]","[9.14, 8.48, 7.07]",COc1c([O-])c2c(O)c(coc2cc1=O)c1ccc(O)cc1,"[-4, -3, -2, -1]"
C10535,KEGG,"{u'e-': 216, u'H': 22, u'C': 23, u'O': 7}","InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1",1,"[21, 22]",[11.07],COc1c(OC)cc2c(OC[C@H]3Oc4c(ccc5c4C=CC(C)(C)O5)C(=O)[C@@]23O)c1,"[-1, 0]"
C10536,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3",1,"[10, 11, 12]","[12.03, 6.58]",COc1ccc(cc1)c1coc2cc([O-])c(O)cc2c1=O,"[-2, -1, 0]"
C10537,KEGG,"{u'e-': 216, u'H': 22, u'C': 23, u'O': 7}","InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1",2,"[20, 21, 22]","[12.13, 8.87]",COc1c(OC)cc2[C@H]3[C@@H](COc2c1)Oc1c(c(O)cc2c1C=CC(C)(C)O2)C3=O,"[-2, -1, 0]"
C10538,KEGG,"{u'e-': 234, u'H': 22, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1",2,"[20, 21, 22]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(OCO5)cc4[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C10539,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1",1,"[15, 16]",[12.04],COc1cc2c(cc1)[C@@]1(O)COc3c(ccc(OC)c3)[C@H]1O2,"[-1, 0]"
C10540,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1",2,"[14, 15, 16]","[10.09, 9.48]",COc1cc(O)c(cc1)[C@H]1COc2c(C1)ccc(O)c2,"[-2, -1, 0]"
C10541,KEGG,"{u'e-': 162, u'H': 9, u'C': 16, u'O': 7}","InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3",2,"[7, 8, 9, 10]","[11.47, 8.31, 6.63]",COc1cc([O-])c2c3c(c4cc(O)c(O)cc4o3)c(=O)oc2c1,"[-3, -2, -1, 0]"
C10542,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3",2,"[16, 17, 18, 19]","[9.01, 7.93, 6.36]",CC(=CCc1c(O)cc2occ(c(O)c2c1=O)c1ccc(O)cc1)C,"[-2, -1, 0, 1]"
C10543,KEGG,"{u'e-': 394, u'H': 46, u'C': 34, u'O': 18}","InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1",4,"[42, 43, 44, 45, 46]","[13.45, 12.97, 12.42, 11.9]",COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,"[-4, -3, -2, -1, 0]"
C10544,KEGG,"{u'e-': 220, u'H': 24, u'C': 22, u'O': 8}","InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1",2,"[22, 23, 24]","[10.21, 9.61]",COc1c(O)ccc(c1)[C@H]1OC[C@@]2(OC(=O)C)[C@@H]1CO[C@@H]2c1cc(OC)c(O)cc1,"[-2, -1, 0]"
C10545,KEGG,"{u'e-': 198, u'H': 24, u'C': 21, u'O': 6}","InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1",1,"[23, 24]",[9.95],COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)cc2)cc1,"[-1, 0]"
C10546,KEGG,"{u'e-': 200, u'H': 18, u'C': 21, u'O': 7}","InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1",0,[18],[],COc1c2OCOc2cc(c1)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3c(OCO3)cc12,[0]
C10547,KEGG,"{u'e-': 206, u'H': 26, u'C': 22, u'O': 6}","InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1",0,[26],[],COc1cc(C[C@@H]2COC[C@H]2Cc2cc3c(OCO3)cc2)cc(OC)c1OC,[0]
C10548,KEGG,"{u'e-': 284, u'H': 28, u'C': 28, u'O': 11}","InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28?/m1/s1",1,"[27, 28]",[12.35],CO[C@@H]1COC(Oc2c3cc(OC)c(OC)cc3c(c3c2COC3=O)c2cc3c(OCO3)cc2)[C@H](O)[C@H]1OC,"[-1, 0]"
C10549,KEGG,"{u'e-': 188, u'H': 20, u'C': 20, u'O': 6}","InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1",1,"[19, 20]",[12.17],O[C@H]1OC[C@H](Cc2cc3c(OCO3)cc2)[C@H]1Cc1cc2c(OCO2)cc1,"[-1, 0]"
C10550,KEGG,"{u'e-': 174, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3",2,"[20, 21, 22]","[10.02, 9.16]",COc1cc(CC=C)cc(c1O)c1c(O)c(OC)cc(CC=C)c1,"[-2, -1, 0]"
C10551,KEGG,"{u'e-': 194, u'H': 20, u'C': 21, u'O': 6}","InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1",0,[20],[],COc1c(OC)cc(cc1)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3c(OCO3)cc12,[0]
C10552,KEGG,"{u'e-': 202, u'H': 20, u'C': 21, u'O': 7}","InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1",1,"[19, 20]",[9.33],COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3c(OCO3)cc12,"[-1, 0]"
C10553,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1",1,"[19, 20]",[9.33],COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3c(OCO3)cc12,"[-1, 0]"
C10554,KEGG,"{u'e-': 190, u'H': 24, u'C': 21, u'O': 5}","InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1",0,[24],[],COc1c(OC)cc(cc1)[C@H]1OC2=CC(=O)C(=C[C@@]2(OC)[C@@H]1C)CC=C,[0]
C10555,KEGG,"{u'e-': 214, u'H': 28, u'C': 23, u'O': 6}","InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1",0,[28],[],COc1c(OC)c(OC)c2c(C[C@@H](C)[C@@H](C)Cc3cc4c(OCO4)c(OC)c23)c1,[0]
C10556,KEGG,"{u'e-': 210, u'H': 22, u'C': 22, u'O': 7}","InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1",0,[22],[],COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3c(OCO3)cc12,[0]
C10557,KEGG,"{u'e-': 212, u'H': 24, u'C': 22, u'O': 7}","InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1",0,[24],[],COc1cc(C[C@@H]2[C@@H](Cc3cc4c(OCO4)cc3)COC2=O)cc(OC)c1OC,[0]
C10558,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1",0,[22],[],OC[C@H](Cc1cc2c(OCO2)cc1)[C@H](CO)Cc1cc2c(OCO2)cc1,[0]
C10559,KEGG,"{u'e-': 198, u'H': 16, u'C': 21, u'O': 7}","InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3",1,"[15, 16]",[8.06],COc1cc2c(O)c3c(C(=O)OC3)c(c3cc4c(OCO4)cc3)c2cc1OC,"[-1, 0]"
C10560,KEGG,"{u'e-': 292, u'H': 34, u'C': 27, u'O': 12}","InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1",3,"[31, 32, 33, 34]","[13.2, 12.2, 9.91]",COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)cc1,"[-3, -2, -1, 0]"
C10561,KEGG,"{u'e-': 206, u'H': 26, u'C': 22, u'O': 6}","InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1",0,[26],[],COc1c(OC)cc(cc1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)cc1,[0]
C10562,KEGG,"{u'e-': 274, u'H': 44, u'C': 33, u'O': 4}","InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1",1,"[43, 44]",[8.98],CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3cc(CC=C)cc(Oc4ccc(CC=C)cc4)c3O)[C@@H]2C1,"[-1, 0]"
C10563,KEGG,"{u'e-': 198, u'H': 24, u'C': 21, u'O': 6}","InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1",0,[24],[],COC1=CC(=O)[C@@H](CC=C)[C@@H]2O[C@@H]([C@@H](C)[C@]12OC)c1cc2c(OCO2)cc1,[0]
C10564,KEGG,"{u'e-': 194, u'H': 29, u'C': 20, u'O': 4, u'N': 2}","InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)",1,"[28, 29]",[7.5],COc1c(OC)cc(CCc2c(C)[nH+]c(CCCCOC(=O)C)[nH]2)cc1,"[0, 1]"
C10565,KEGG,"{u'e-': 202, u'C': 18, u'Cl': 1, u'H': 23, u'O': 6, u'N': 1}","InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1",2,"[21, 22, 23]","[13.18, 8.61]",COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34[NH2+]CC[C@]23CC(=O)C(=C4OC)OC)[C@@H]1O,"[-1, 0, 1]"
C10566,KEGG,"{u'e-': 120, u'H': 20, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1",1,"[19, 20]",[9.31],CON1[C@@H](CN2C=CC(C)(C)[NH+]=C12)C(=C)C,"[0, 1]"
C10567,KEGG,"{u'e-': 112, u'H': 17, u'C': 11, u'O': 1, u'N': 3}","InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)",0,"[17, 18]",[6.51],CC(=C)C1CN2C(=NC(C)(C)CC2=O)N1,"[0, 1]"
C10568,KEGG,"{u'e-': 134, u'H': 18, u'C': 16, u'N': 3}","InChI=1S/C16H17N3/c1-12-14(8-13-6-4-3-5-7-13)15(9-17-12)16-10-19(2)11-18-16/h3-8,10-11,15,17H,1,9H2,2H3/b14-8-/t15-/m0/s1",1,"[17, 18, 19]","[8.44, 5.64]",Cn1cnc(c1)[C@H]1C[NH2+]C(=C)C1=Cc1ccccc1,"[0, 1, 2]"
C10569,KEGG,"{u'e-': 198, u'H': 26, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1",2,"[24, 25, 26]","[9.61, 7.8]",COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(O)c(OC)c24)C3=CC1=O,"[-1, 0, 1]"
C10570,KEGG,"{u'e-': 178, u'H': 19, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+",0,"[19, 20]",[0.76],COc1ccc(cc1)c1cnc(o1)C=Cc1cc(OC)c(OC)cc1,"[0, 1]"
C10571,KEGG,"{u'e-': 122, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3",0,"[19, 20]",[6.04],CCC(C)c1cnc(CC(C)C)c(=O)n1[O-],"[-1, 0]"
C10572,KEGG,"{u'e-': 148, u'H': 15, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3",0,"[15, 16]",[0.65],COc1c(OC)cc(cc1)c1cnc(o1)c1ccccc1,"[0, 1]"
C10573,KEGG,"{u'e-': 186, u'H': 27, u'C': 22, u'N': 4}","InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1",1,"[26, 27, 28]","[7.6, 6.58]",CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CC[NH+]4C)[C@@H]1Nc1ccccc31,"[0, 1, 2]"
C10574,KEGG,"{u'e-': 188, u'H': 22, u'C': 21, u'O': 5}","InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+",0,[22],[],COC1=CC(=O)C(=CC1(OC)/C(=C/c1cc2c(OCO2)cc1)/C)CC=C,[0]
C10575,KEGG,"{u'e-': 98, u'H': 18, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1",1,"[17, 18]",[10.09],C[N+](C)(C)CCc1ccc(O)cc1,"[0, 1]"
C10576,KEGG,"{u'e-': 210, u'H': 41, u'C': 21, u'O': 3, u'N': 3}","InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1",3,"[38, 39, 40, 41, 42, 43]","[13.46, 10.72, 8.02, 5.74, 3.69]",CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCC[NH2+]CCC[NH+]12,"[-1, 0, 1, 2, 3, 4]"
C10577,KEGG,"{u'e-': 222, u'H': 27, u'C': 21, u'O': 6, u'N': 3}","InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1",2,"[25, 26, 27, 28]","[13.27, 12.36, 6.11]",CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=Cc1ccccc1,"[-2, -1, 0, 1]"
C10578,KEGG,"{u'e-': 204, u'H': 30, u'C': 23, u'O': 2, u'N': 3}","InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1",1,"[29, 30, 31, 32]","[8.75, 6.34, 3.63]",O=C(N1CCCC[NH2+][C@@H](CC(=O)NCCC1)c1ccccc1)c1ccccc1,"[0, 1, 2, 3]"
C10579,KEGG,"{u'e-': 442, u'H': 53, u'C': 45, u'O': 14, u'N': 1}","InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1",3,"[50, 51, 52, 53, 54, 55]","[13.32, 12.02, 10.36, 6.1, 2.49]",CC=C(C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(=C(C1C)C2(C)C)OC(=O)C)OC(=O)C)c1ccccc1,"[-3, -2, -1, 0, 1, 2]"
C10580,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1",2,"[20, 21, 22]","[13.51, 9.29]",COC1=C[C@]23CCC[NH+]2CCc2cc4c(OCO4)cc2[C@@H]3[C@@H]1O,"[-1, 0, 1]"
C10581,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)",2,"[9, 10, 11, 12]","[9.93, 7.57, 3.27]",COc1c2CNC(=O)c2cc(O)c1C,"[-2, -1, 0, 1]"
C10582,KEGG,"{u'e-': 248, u'H': 32, u'C': 26, u'O': 5, u'N': 3}","InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/b11-7+,12-8+",2,"[30, 31, 32, 33, 34, 35, 36]","[10.66, 8.45, 6.61, 6.04, 4.6, 3.99]",COc1c2Oc3c(O)ccc(c3)C=CC(=O)NCCC[NH2+]CCCCNC(=O)C=Cc(cc2)c1,"[-1, 0, 1, 2, 3, 4, 5]"
C10583,KEGG,"{u'e-': 124, u'H': 9, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)",1,"[8, 9, 10]","[12.13, 2.63]",O=c1[nH]c2ccccc2c2cc3c(OCO3)cc12,"[-1, 0, 1]"
C10584,KEGG,"{u'e-': 188, u'H': 17, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)",2,"[15, 16, 17, 18]","[12.18, 10.17, 2.75]",Oc1ccc(CC2COc3c(O2)cc2c(=O)[nH]c4ccccc4c2c3)cc1,"[-2, -1, 0, 1]"
C10585,KEGG,"{u'e-': 232, u'H': 30, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1",2,"[28, 29, 30]","[9.08, 7.14]",COc1c(OC)cc2c(c1)[C@@H]1C[C@@H](OC(=O)C=Cc3cc2c(O)cc3)[C@H]2CCCC[NH+]2C1,"[-1, 0, 1]"
C10586,KEGG,"{u'e-': 202, u'H': 28, u'C': 24, u'O': 3, u'N': 1}","InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1",1,"[27, 28]",[8.1],COc1ccc2c3c(C[C@H]4CCCC[NH+]4C3)c3cc(OC)c(OC)cc3c2c1,"[0, 1]"
C10587,KEGG,"{u'e-': 152, u'H': 19, u'C': 16, u'O': 2, u'N': 3}","InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/t12-,14+,15+/m0/s1",1,"[18, 19, 20]","[13.98, 6.31]",Cn1cnc(c1)[C@@H]1CN(C)C(=O)[C@H]1[C@H](O)c1ccccc1,"[-1, 0, 1]"
C10588,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3",0,"[13, 14]",[2.59],CNc1c(cccc1OC)C(=O)OC,"[0, 1]"
C10589,KEGG,"{u'e-': 234, u'H': 32, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20-,22-/m0/s1",1,"[31, 32]",[7.52],COc1c(OC)cc2[C@@H]3C[C@H](C[C@@H]4CCCC[NH+]34)OC(=O)CCc3ccc(Oc2c1)cc3,"[0, 1]"
C10590,KEGG,"{u'e-': 144, u'H': 22, u'C': 17, u'N': 3}","InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/t15-,16-/m0/s1",1,"[21, 22, 23]","[7.28, 2.77]",C1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[NH+]2C1,"[0, 1, 2]"
C10591,KEGG,"{u'e-': 138, u'H': 20, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13-,15-/m1/s1",1,"[19, 20]",[9.04],Cc1c2C(=O)[C@@H]3[C@H]4CCC[NH+]4CC[C@H]3Oc2ccc1,"[0, 1]"
C10592,KEGG,"{u'e-': 116, u'H': 22, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/t9-,11+,12+/m1/s1",1,"[21, 22]",[9.58],CCCC(=O)[C@@H]1[C@H]2CCC[NH+]2CC[C@@H]1O,"[0, 1]"
C10593,KEGG,"{u'e-': 236, u'C': 20, u'H': 22, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1",1,"[21, 22]",[13.77],CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC,"[-1, 0]"
C10594,KEGG,"{u'e-': 178, u'H': 19, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3",2,"[17, 18, 19, 20]","[8.39, 7.74, 5.45]",C[NH+]1CCCC1c1c2oc(cc(O)c2c(=O)cc1[O-])c1ccccc1,"[-2, -1, 0, 1]"
C10595,KEGG,"{u'e-': 170, u'C': 13, u'H': 14, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1",1,"[13, 14]",[13.81],CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3,"[-1, 0]"
C10596,KEGG,"{u'e-': 124, u'H': 10, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H",1,"[9, 10, 11, 12]","[9.29, 3.72, 0.01]",Oc1ccc(cc1)c1cnc(o1)c1cnccc1,"[-1, 0, 1, 2]"
C10597,KEGG,"{u'e-': 284, u'H': 38, u'C': 28, u'O': 9, u'N': 1}","InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1",2,"[36, 37, 38]","[12.09, 9.42]",COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4c(OCO4)cc3CC[NH+]3CCC[C@]23C=C1OC,"[-1, 0, 1]"
C10598,KEGG,"{u'e-': 190, u'H': 36, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1",1,"[35, 36]",[8.96],C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@@H](C)[NH+]3C)[C@@H]12,"[0, 1]"
C10599,KEGG,"{u'e-': 266, u'H': 44, u'C': 30, u'O': 2, u'N': 4}","InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1",2,"[42, 43, 44]","[9.5, 8.9]",C[NH+]1CCCN(CCCCN2CCC[NH+](C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1,"[0, 1, 2]"
C10600,KEGG,"{u'e-': 82, u'H': 5, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",1,"[4, 5, 6, 7]","[7.16, 5.53, 1.0]",[NH3+]C(C(=O)[O-])c1cc(=O)[n-]o1,"[-2, -1, 0, 1]"
C10601,KEGG,"{u'e-': 178, u'H': 19, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3",2,"[17, 18, 19, 20]","[9.36, 7.02, 5.4]",C[NH+]1CCCC1c1c([O-])cc2oc(cc(O)c2c1=O)c1ccccc1,"[-2, -1, 0, 1]"
C10602,KEGG,"{u'e-': 200, u'H': 16, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)",3,"[13, 14, 15, 16, 17, 18, 19]","[10.84, 8.63, 7.82, 6.17, 4.78, 2.17]",CC1CC(NC1=O)c1c2oc(c(O)c([O-])c2c(=O)cc1O)c1ccc(O)cc1,"[-4, -3, -2, -1, 0, 1, 2]"
C10603,KEGG,"{u'e-': 234, u'H': 32, u'C': 25, u'O': 4, u'N': 3}","InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1",2,"[30, 31, 32, 33, 34, 35]","[10.65, 7.13, 6.56, 5.09, 4.49]",O=C1CC[C@]23C=CC(=O)NCCCC[NH2+]CCCNC(=O)C=Cc4cc2c(O[C@@H]3C1)cc4,"[-1, 0, 1, 2, 3, 4]"
C10604,KEGG,"{u'e-': 258, u'H': 38, u'C': 29, u'O': 5, u'N': 1}","InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23-,24+,25+/m1/s1",2,"[36, 37, 38]","[9.79, 7.46]",COc1c2cc(CC[C@@H](C[C@H]3CCC[C@@H]4C[C@H](CCc5cc2c(O)cc5)OC[NH+]34)OC(=O)C)cc1,"[-1, 0, 1]"
C10605,KEGG,"{u'e-': 138, u'H': 16, u'C': 14, u'O': 3, u'N': 2}","InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1",1,"[15, 16, 17, 18]","[9.5, 4.43, 1.01]",Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1,"[-1, 0, 1, 2]"
C10606,KEGG,"{u'e-': 368, u'C': 34, u'Cl': 1, u'H': 46, u'O': 10, u'N': 3}","InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33?,34+/m1/s1",1,"[45, 46, 47]","[11.72, 3.75]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)C3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2,"[-1, 0, 1]"
C10607,KEGG,"{u'e-': 140, u'H': 19, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1",1,"[18, 19]",[13.29],COC1C(=O)C[C@](O)(CO)C=C1NC(CO)CO,"[-1, 0]"
C10608,KEGG,"{u'e-': 170, u'H': 33, u'C': 17, u'O': 2, u'N': 3}","InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1",2,"[31, 32, 33, 34, 35]","[10.78, 8.39, 5.91, 3.84]",CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCC[NH2+]CCC[NH+]12,"[0, 1, 2, 3, 4]"
C10609,KEGG,"{u'e-': 202, u'H': 21, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3",3,"[18, 19, 20, 21, 22]","[9.04, 8.47, 7.65, 5.99]",COc1c([O-])c2c(O)cc(oc2c(C2CCC[NH+]2C)c1=O)c1ccc(O)cc1,"[-3, -2, -1, 0, 1]"
C10610,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1",1,"[17, 18, 19]","[13.95, 6.61]",Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1,"[-1, 0, 1]"
C10611,KEGG,"{u'e-': 214, u'H': 49, u'C': 22, u'O': 1, u'N': 4}","InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)",3,"[46, 47, 48, 49, 50, 51]","[11.19, 10.51, 8.82, 6.0, 3.93]",CCCCCCCCCC1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1,"[0, 1, 2, 3, 4, 5]"
C10612,KEGG,"{u'e-': 216, u'H': 30, u'C': 25, u'O': 2, u'N': 3}","InChI=1S/C25H29N3O2/c29-24-18-22(20-9-2-1-3-10-20)26-15-6-7-17-28-23(14-16-27-24)21-11-5-4-8-19(21)12-13-25(28)30/h1-5,8-13,22-23,26H,6-7,14-18H2,(H,27,29)",1,"[29, 30, 31, 32]","[8.75, 6.38, 3.73]",O=C1C=Cc2ccccc2C2CCNC(=O)CC([NH2+]CCCCN12)c1ccccc1,"[0, 1, 2, 3]"
C10613,KEGG,"{u'e-': 164, u'H': 23, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c1-11(2)5-8-22-15-9-13-14(16(21-4)12(15)3)10-18(6-7-19)17(13)20/h5,9,19H,6-8,10H2,1-4H3",0,[23],[],COc1c2CN(CCO)C(=O)c2cc(OCC=C(C)C)c1C,[0]
C10614,KEGG,"{u'e-': 116, u'H': 16, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1",1,"[15, 16]",[9.5],O=C1O[C@@]23C[C@@H](C=CC2=C1)[NH+]1CCCC[C@H]31,"[0, 1]"
C10615,KEGG,"{u'e-': 108, u'H': 13, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3",0,"[13, 14]",[2.92],CN1CCCC21OC(=O)c1ccccc21,"[0, 1]"
C10616,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1",0,[20],[],C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1cc2c(OCO2)cc1)c1cc2c(OCO2)cc1,[0]
C10617,KEGG,"{u'e-': 240, u'C': 20, u'H': 26, u'O': 8, u'N': 2, u'S': 1}","InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1",1,"[25, 26]",[12.98],C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(=O)C)C(=O)N5C)C(=O)C1(C)C,"[-1, 0]"
C10618,KEGG,"{u'e-': 246, u'C': 18, u'Cl': 1, u'H': 20, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1",2,"[18, 19, 20]","[13.37, 11.88]",COc1c2N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C,"[-2, -1, 0]"
C10619,KEGG,"{u'e-': 344, u'H': 48, u'C': 35, u'O': 10, u'N': 1}","InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1",3,"[45, 46, 47, 48]","[12.31, 11.71, 7.61]",C[NH+](C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C/C/1=C\[C@H](OC(=O)C)[C@@H]1C[C@H](OC(=O)C)C(=C([C@@H](O)C2=O)C1(C)C)C)c1ccccc1,"[-2, -1, 0, 1]"
C10620,KEGG,"{u'e-': 210, u'H': 28, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1",1,"[27, 28]",[8.82],COc1ccc2c3c(C[C@@H]4CCC[NH+]4C3)c3cc(OC)c(OC)cc3c2c1OC,"[0, 1]"
C10621,KEGG,"{u'e-': 214, u'H': 28, u'C': 23, u'O': 6}","InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1",0,[28],[],COc1c(OC)c(OC)c2c(C[C@H](C)[C@H](C)Cc3cc4c(OCO4)c(OC)c23)c1,[0]
C10622,KEGG,"{u'e-': 232, u'H': 32, u'C': 24, u'O': 7}","InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1",0,[32],[],COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1,[0]
C10623,KEGG,"{u'e-': 210, u'H': 28, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1",1,"[27, 28]",[8.75],COc1c(OC)cc2c(c1)c1c(C[NH+]3CCC[C@H]3C1)c1cc(OC)c(OC)cc21,"[0, 1]"
C10624,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1",1,"[20, 21, 22, 23]","[8.15, 3.17, 0.91]",O=C1N[C@@H](Cc2ccccc2)C[NH+]2CCCC[C@@H]12,"[0, 1, 2, 3]"
C10625,KEGG,"{u'e-': 98, u'H': 12, u'C': 12, u'N': 2}","InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2",0,"[12, 13]",[2.01],C1Cn2ncc(c2C1)c1ccccc1,"[0, 1]"
C10626,KEGG,"{u'e-': 140, u'H': 19, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)",1,"[18, 19, 20]","[7.93, 3.71]",COc1c2CNC(=O)c2cc(OCC=C(C)C)c1C,"[-1, 0, 1]"
C10627,KEGG,"{u'e-': 186, u'H': 18, u'C': 20, u'O': 6}","InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1",0,[18],[],O=C1OC[C@H](Cc2cc3c(OCO3)cc2)[C@H]1Cc1cc2c(OCO2)cc1,[0]
C10628,KEGG,"{u'e-': 134, u'H': 16, u'C': 17, u'O': 2}","InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1",2,"[14, 15, 16]","[9.81, 9.21]",Oc1ccc(/C=C\[C@H](C=C)c2ccc(O)cc2)cc1,"[-2, -1, 0]"
C10629,KEGG,"{u'e-': 164, u'H': 17, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3",0,"[17, 18]",[3.31],COc1c2OC(C)(C)C=Cc2c2c(OC)c3ccoc3nc2c1,"[0, 1]"
C10630,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",2,"[16, 17, 18]","[9.54, 8.84]",Oc1c(CC=C)cc(cc1)c1c(O)ccc(CC=C)c1,"[-2, -1, 0]"
C10631,KEGG,"{u'e-': 152, u'H': 15, u'C': 15, u'O': 5, u'N': 1}","InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3",0,"[15, 16]",[1.97],COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC,"[0, 1]"
C10632,KEGG,"{u'e-': 170, u'H': 19, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3",0,[19],[],COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1,[0]
C10633,KEGG,"{u'e-': 206, u'H': 18, u'C': 22, u'O': 7}","InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3",0,[18],[],COc1cc2c(OC)c3c(C(=O)OC3)c(c3cc4c(OCO4)cc3)c2cc1OC,[0]
C10634,KEGG,"{u'e-': 150, u'H': 17, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3",0,[17],[],COc1cc2c(cc1)c(=O)c1c(occ1)n2CC=C(C)C,[0]
C10635,KEGG,"{u'e-': 186, u'H': 21, u'C': 20, u'O': 3, u'N': 3}","InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1",1,"[20, 21, 22]","[12.61, 3.74]",COc1cccc2c1nc1n(CC[C@@]1(O)c1ccccc1N(C)C)c2=O,"[-1, 0, 1]"
C10636,KEGG,"{u'e-': 190, u'H': 16, u'C': 21, u'O': 6}","InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3",0,[16],[],COc1cc2cc3c(C(=O)OC3)c(c3cc4c(OCO4)cc3)c2cc1OC,[0]
C10637,KEGG,"{u'e-': 184, u'H': 19, u'C': 20, u'O': 3, u'N': 3}","InChI=1S/C20H19N3O3/c1-2-26-20(25)14-8-4-6-10-16(14)21-17-11-12-23-18(17)22-15-9-5-3-7-13(15)19(23)24/h3-10,17,21H,2,11-12H2,1H3",1,"[18, 19, 20, 21]","[13.72, 1.98, 0.56]",CCOC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O,"[-1, 0, 1, 2]"
C10638,KEGG,"{u'e-': 190, u'H': 24, u'C': 21, u'O': 5}","InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1",0,[24],[],COc1c(OC)cc(cc1)[C@H]1OC2=CC(=O)C(=C[C@]2(OC)[C@@H]1C)CC=C,[0]
C10639,KEGG,"{u'e-': 184, u'H': 19, u'C': 20, u'O': 3, u'N': 3}","InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3",0,"[19, 20, 21]","[2.67, 1.67]",CNc1c(cc(cc1)C1CCn2c1nc1ccccc1c2=O)C(=O)OC,"[0, 1, 2]"
C10640,KEGG,"{u'e-': 198, u'H': 24, u'C': 21, u'O': 6}","InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1",0,[24],[],CO[C@@]12CC(=O)C(=C[C@]1(OC)[C@H](C)[C@H](O2)c1cc2c(OCO2)cc1)CC=C,[0]
C10641,KEGG,"{u'e-': 198, u'H': 33, u'C': 25, u'O': 1, u'N': 1}","InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+",1,"[32, 33, 34]","[11.33, 1.32]",CC(=CCC/C(=C/CC/C(=C/Cc1c(C)[nH]c2ccccc2c1=O)/C)/C)C,"[-1, 0, 1]"
C10642,KEGG,"{u'e-': 132, u'H': 14, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3",0,[14],[],Cn1c(Cc2ccccc2)nc(=O)c2ccccc12,[0]
C10643,KEGG,"{u'e-': 150, u'H': 15, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3",1,"[14, 15]",[9.41],COc1c(OC)c(O)c2c(=O)c3ccccc3n(C)c2c1,"[-1, 0]"
C10644,KEGG,"{u'e-': 320, u'H': 30, u'C': 34, u'O': 9, u'N': 2}","InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1",4,"[26, 27, 28, 29, 30]","[13.18, 9.13, 8.56, 7.73]",COc1cc2c(c(O)c1)c(=O)c1c(n2C)c(O)c(Oc2cccc3c2n(C)c2c(c(O)cc4c2[C@H](O)[C@H](O4)C(C)C)c3=O)cc1,"[-4, -3, -2, -1, 0]"
C10645,KEGG,"{u'e-': 202, u'H': 25, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27)",3,"[22, 23, 24, 25]","[9.67, 9.04, 7.68]",CC(=CCc1c(O)c2c(O)c3c([nH]c2c(CC=C(C)C)c1=O)c(O)ccc3)C,"[-3, -2, -1, 0]"
C10646,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1",2,"[22, 23, 24]","[10.42, 9.75]",COc1c(O)ccc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C10647,KEGG,"{u'e-': 154, u'H': 19, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1",0,[19],[],COc1cccc2c1n(C)c1c(C[C@@H](O1)C(C)(C)O)c2=O,[0]
C10648,KEGG,"{u'e-': 162, u'H': 22, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1",0,[22],[],COc1c2c(ccc1)c(OC)c1C[C@@H](Oc1[n+]2C)C(C)(C)O,[1]
C10649,KEGG,"{u'e-': 178, u'H': 25, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+",2,"[23, 24, 25, 26]","[13.84, 11.34, 0.81]",C/C(=C\COc1cc(=O)[nH]c2ccccc12)/CCC(O)C(C)(C)O,"[-2, -1, 0, 1]"
C10650,KEGG,"{u'e-': 174, u'H': 22, u'C': 20, u'O': 4}","InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1",1,"[21, 22]",[9.91],COc1cc(/C=C/C)cc2c1O[C@@H]([C@H]2C)c1cc(OC)c(O)cc1,"[-1, 0]"
C10651,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",2,"[16, 17, 18]","[9.55, 8.69]",Oc1c(cc(CC=C)cc1)c1c(O)ccc(CC=C)c1,"[-2, -1, 0]"
C10652,KEGG,"{u'e-': 178, u'H': 25, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)",1,"[24, 25, 26, 27]","[12.44, 6.98, 1.17]",CC(c1c(O)[nH]c2ccccc2c1=O)C1(C)CCC(O)C(C)(C)O1,"[-1, 0, 1, 2]"
C10653,KEGG,"{u'e-': 188, u'H': 21, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3",3,"[18, 19, 20, 21]","[9.55, 8.53, 7.75]",COc1c(O)ccc2c1n(C)c1cc(=O)c(CC=C(C)C)c(O)c1c2O,"[-3, -2, -1, 0]"
C10654,KEGG,"{u'e-': 122, u'H': 11, u'C': 12, u'O': 4, u'N': 1}","InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3",0,[11],[],COc1cc(=O)n(C)c2c1ccc1c2OCO1,[0]
C10655,KEGG,"{u'e-': 162, u'H': 17, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3",0,"[17, 18]",[6.36],COc1cc(CCc2cc3c(OCO3)cc2)nc2ccccc12,"[0, 1]"
C10656,KEGG,"{u'e-': 92, u'H': 13, u'C': 11, u'N': 2}","InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2",1,"[12, 13]",[9.26],C1CN2Cc3ccccc3[NH+]=C2C1,"[0, 1]"
C10657,KEGG,"{u'e-': 232, u'H': 32, u'C': 24, u'O': 7}","InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1",0,[32],[],COc1cc(OC)c(OC)cc1[C@H]1O[C@@H](C)[C@H]([C@@H]1C)c1cc(OC)c(OC)cc1OC,[0]
C10658,KEGG,"{u'e-': 222, u'H': 30, u'C': 24, u'O': 6}","InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1",0,[30],[],COc1cc(OC)c(OC)cc1[C@@H]1[C@@H](C)C(=Cc2c1c(OC)c(OC)cc2OC)C,[0]
C10659,KEGG,"{u'e-': 98, u'H': 10, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2",0,"[10, 11]",[3.74],O=c1n2CCCc2nc2ccccc12,"[0, 1]"
C10660,KEGG,"{u'e-': 104, u'H': 9, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3",0,"[9, 10]",[3.01],COc1c2ccoc2nc2ccccc12,"[0, 1]"
C10661,KEGG,"{u'e-': 130, u'H': 11, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2",0,"[11, 12]",[3.78],C1Oc2c(O1)cc(cc2)c1nc2ccccc2cc1,"[0, 1]"
C10662,KEGG,"{u'e-': 146, u'H': 17, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3",1,"[16, 17, 18]","[13.24, 4.04]",COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO,"[-1, 0, 1]"
C10663,KEGG,"{u'e-': 84, u'H': 9, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",0,"[9, 10]",[2.22],Cn1ccc(=O)c2ccccc12,"[0, 1]"
C10664,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",1,"[11, 12]",[7.71],COc1cc(cc(OC)c1O)C(=O)C,"[-1, 0]"
C10665,KEGG,"{u'e-': 92, u'H': 12, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1",0,[12],[],COc1cc[n+](C)c2ccccc12,[1]
C10666,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3",1,"[20, 21]",[9.4],COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O,"[-1, 0]"
C10667,KEGG,"{u'e-': 94, u'H': 10, u'C': 10, u'O': 3}","InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3",0,[10],[],COc1c(C=O)cc(cc1)C(=O)C,[0]
C10668,KEGG,"{u'e-': 140, u'H': 11, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)",0,[11],[],COc1c2c(=O)c3ccccc3[nH]c2cc2c1OCO2,[0]
C10669,KEGG,"{u'e-': 356, u'H': 41, u'C': 36, u'O': 12}","InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3",5,"[36, 37, 38, 39, 40, 41, 42, 43]","[11.41, 10.28, 9.77, 9.2, 7.68, 7.0, 5.5]",CCCC(=O)c1c(O)c(Cc2c(O)c(C(=O)CCC)c(OC)c(C)c2[O-])c([O-])c(Cc2c(O)c(C(=O)CCC)c(OC)c(C)c2[O-])c1O,"[-8, -7, -6, -5, -4, -3, -2, -1]"
C10670,KEGG,"{u'e-': 184, u'H': 21, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3",1,"[20, 21, 22]","[13.2, 1.76]",COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,"[-1, 0, 1]"
C10671,KEGG,"{u'e-': 254, u'H': 33, u'C': 26, u'O': 8}","InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1",3,"[30, 31, 32, 33, 34]","[10.18, 8.24, 7.43, 3.79]",CCCC(=O)c1c(OC)c(C)c(O)c(C[C@@]2(C)C(=O)C(C)C(=O)[C-](C(=O)[C@H](C)CC)C2=O)c1O,"[-4, -3, -2, -1, 0]"
C10672,KEGG,"{u'e-': 246, u'H': 31, u'C': 25, u'O': 8}","InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3",2,"[29, 30, 31, 32, 33]","[10.19, 8.16, 5.68, 3.22]",CCCC(=O)C1=C(O)C(C)(C)C(=O)C(=C1[O-])Cc1c(O)c(C(=O)CCC)c(OC)c(C)c1O,"[-3, -2, -1, 0, 1]"
C10673,KEGG,"{u'e-': 120, u'H': 16, u'C': 12, u'O': 4}","InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3",2,"[14, 15, 16]","[10.53, 9.31]",CCCC(=O)c1c(O)c(C)c(OC)cc1O,"[-2, -1, 0]"
C10674,KEGG,"{u'e-': 112, u'H': 12, u'C': 10, u'O': 5}","InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3",2,"[10, 11, 12]","[13.84, 7.62]",COc1cc(cc(OC)c1O)C(=O)CO,"[-2, -1, 0]"
C10675,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3",2,"[6, 7, 8]","[11.88, 7.9]",CC(=O)c1cc(O)c(O)cc1,"[-2, -1, 0]"
C10676,KEGG,"{u'e-': 120, u'H': 11, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3",0,"[11, 12]",[1.56],COc1c2nc3occc3c(OC)c2ccc1,"[0, 1]"
C10677,KEGG,"{u'e-': 160, u'H': 20, u'C': 16, u'O': 3, u'N': 3}","InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",1,"[19, 20, 21]","[9.28, 2.9]",O[C@@H]1CCC[NH2+][C@H]1CC(=O)Cn1cnc2ccccc2c1=O,"[0, 1, 2]"
C10678,KEGG,"{u'e-': 142, u'H': 11, u'C': 14, u'O': 5, u'N': 1}","InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3",0,"[11, 12]",[1.78],COc1c2ccoc2nc2c(OC)c3c(OCO3)cc12,"[0, 1]"
C10679,KEGG,"{u'e-': 120, u'H': 13, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)",1,"[12, 13, 14]","[11.39, 0.7]",CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21,"[-1, 0, 1]"
C10680,KEGG,"{u'e-': 96, u'H': 10, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3",2,"[8, 9, 10]","[10.21, 8.9]",COc1cc(O)c(C(=O)C)c(O)c1,"[-2, -1, 0]"
C10681,KEGG,"{u'e-': 138, u'H': 11, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3",1,"[10, 11]",[7.97],Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12,"[-1, 0]"
C10682,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1",2,"[20, 21, 22]","[10.25, 9.64]",COc1c(O)ccc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C10683,KEGG,"{u'e-': 172, u'H': 21, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3",0,"[21, 22]",[6.23],COc1c(OC)cc(CCc2c(OC)c3ccccc3nc2)cc1,"[0, 1]"
C10684,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3",1,"[11, 12]",[7.89],COc1cc(O)cc(OC)c1C(=O)C,"[-1, 0]"
C10685,KEGG,"{u'e-': 318, u'H': 34, u'C': 37, u'O': 6, u'N': 2}","InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41)",3,"[31, 32, 33, 34]","[9.44, 8.56, 7.65]",C[NH+]1c2ccccc2C(=C2C(=O)C(=C(O)C(=C12)CC=C(C)C)C1CC(C)(C)Oc2c1c1c(c(O)c2)c(=O)c2ccccc2[nH]1)[O-],"[-3, -2, -1, 0]"
C10686,KEGG,"{u'e-': 206, u'H': 21, u'C': 19, u'O': 8, u'N': 1}","InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m0/s1",2,"[19, 20, 21, 22]","[13.27, 12.21, 1.64]",COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12,"[-2, -1, 0, 1]"
C10687,KEGG,"{u'e-': 132, u'H': 14, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3",0,"[14, 15]",[2.68],COc1nc(Cc2ccccc2)nc2ccccc12,"[0, 1]"
C10688,KEGG,"{u'e-': 124, u'H': 12, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)",1,"[11, 12, 13]","[12.79, 0.4]",O=c1[nH]c(Cc2ccccc2)nc2ccccc12,"[-1, 0, 1]"
C10689,KEGG,"{u'e-': 146, u'H': 13, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3",0,"[13, 14]",[2.04],Cn1c2ccccc2c(=O)cc1c1cc2c(OCO2)cc1,"[0, 1]"
C10690,KEGG,"{u'e-': 210, u'H': 30, u'C': 22, u'O': 6}","InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1",0,[30],[],CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C(=O)C=C1,[0]
C10691,KEGG,"{u'e-': 256, u'H': 26, u'C': 28, u'O': 6, u'N': 2}","InChI=1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m1/s1",1,"[25, 26, 27, 28]","[11.84, 2.8, 1.06]",COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O,"[-1, 0, 1, 2]"
C10692,KEGG,"{u'e-': 170, u'H': 23, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1",1,"[22, 23, 24]","[13.72, 0.16]",COc1c2ccoc2nc2c1CC[C@@H](O)[C@]2(CC=C(C)C)OC,"[-1, 0, 1]"
C10693,KEGG,"{u'e-': 356, u'H': 42, u'C': 36, u'O': 12}","InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-42,45-48H,8-15H2,1-7H3",3,"[39, 40, 41, 42, 43, 44, 45, 46]","[10.8, 9.5, 7.69, 5.86, 5.22, 3.46, 2.86]",CCCC(=O)c1c(O)c(CC2=C([O-])C(=C(O)C(C)(C)C2=O)C(=O)CCC)c(O)c(CC2=C([O-])C(=C(O)C(C)(C)C2=O)C(=O)CCC)c1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C10694,KEGG,"{u'e-': 128, u'H': 11, u'C': 13, u'O': 4, u'N': 1}","InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3",1,"[10, 11, 12]","[7.84, 1.82]",COc1c2ccc(=O)c(OC)c2[nH]c2c1cco2,"[-1, 0, 1]"
C10695,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1",1,"[28, 29, 30, 31]","[12.9, 6.24, 4.13]",CC(C)CC(=O)[C-]1C(=O)C(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O,"[-2, -1, 0, 1]"
C10696,KEGG,"{u'e-': 176, u'H': 27, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20-/m0/s1",2,"[25, 26, 27, 28]","[13.89, 9.18, 4.02]",CC[C@H]1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"[-1, 0, 1, 2]"
C10697,KEGG,"{u'e-': 104, u'H': 9, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3",0,[9],[],Cn1c2c(cco2)c(=O)c2ccccc12,[0]
C10698,KEGG,"{u'e-': 160, u'H': 20, u'C': 16, u'O': 3, u'N': 3}","InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1",2,"[18, 19, 20, 21]","[11.61, 9.17, 2.62]",OC1(Cn2cnc3ccccc3c2=O)C[C@@H]2[NH2+]CCC[C@@H]2O1,"[-1, 0, 1, 2]"
C10699,KEGG,"{u'e-': 156, u'H': 17, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3",0,"[17, 18]",[1.0],COc1cc2c(cc1)n(C)c(c(OC)c2=O)c1ccccc1,"[0, 1]"
C10700,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",1,"[7, 8]",[7.79],CC(=O)c1ccc(O)cc1,"[-1, 0]"
C10701,KEGG,"{u'e-': 136, u'H': 13, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3",0,"[13, 14]",[3.27],COc1c(OC)cc2c(OC)c3ccoc3nc2c1,"[0, 1]"
C10702,KEGG,"{u'e-': 110, u'H': 16, u'C': 13, u'O': 2}","InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3",1,"[15, 16]",[7.59],CC(=CCc1c(O)ccc(c1)C(=O)C)C,"[-1, 0]"
C10703,KEGG,"{u'e-': 124, u'H': 17, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3",0,"[17, 18]",[0.65],CCCc1c(OC)c(=O)c2ccccc2n1C,"[0, 1]"
C10704,KEGG,"{u'e-': 246, u'H': 30, u'C': 25, u'O': 8}","InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3",3,"[27, 28, 29, 30, 31]","[11.76, 9.84, 8.06, 6.15]",COc1c(C(=O)C(C)C)c(O)c(Cc2c(O)c(C(=O)C(C)C)c(OC)c(C)c2[O-])c([O-])c1C,"[-5, -4, -3, -2, -1]"
C10705,KEGG,"{u'e-': 130, u'H': 17, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H17NO2/c1-9-12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-15(9,2)3/h5-9H,1-4H3",0,[17],[],CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O,[0]
C10706,KEGG,"{u'e-': 226, u'H': 37, u'C': 26, u'O': 4}","InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3",1,"[36, 37, 38]","[10.07, 4.45]",CC(C)CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C1[O-])CC=C(C)C,"[-2, -1, 0]"
C10707,KEGG,"{u'e-': 220, u'H': 26, u'C': 23, u'O': 7}","InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1",0,[26],[],COc1c(OC)cc2c(C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc23)c1,[0]
C10708,KEGG,"{u'e-': 214, u'H': 24, u'C': 21, u'O': 8}","InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3",4,"[20, 21, 22, 23, 24]","[11.79, 10.07, 9.32, 7.53]",COc1c(Cc2c(OC)c(C)c(O)c(C(=O)C)c2O)c(O)c(C(=O)C)c(O)c1C,"[-4, -3, -2, -1, 0]"
C10709,KEGG,"{u'e-': 112, u'H': 14, u'C': 11, u'O': 4}","InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3",3,"[11, 12, 13, 14]","[10.96, 9.67, 7.96]",CCC(C)C(=O)c1c(O)cc(O)cc1O,"[-3, -2, -1, 0]"
C10710,KEGG,"{u'e-': 164, u'H': 23, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1",0,[23],[],COc1cccc2c1n(C)c(=O)c(C[C@@H](O)C(C)C)c2OC,[0]
C10711,KEGG,"{u'e-': 146, u'H': 19, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1",0,[19],[],COc1cccc2c1n(C)c1c(C[C@@H](O1)C(C)C)c2=O,[0]
C10712,KEGG,"{u'e-': 88, u'H': 10, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3",1,"[9, 10]",[9.05],COc1cc(O)c(cc1)C(=O)C,"[-1, 0]"
C10713,KEGG,"{u'e-': 162, u'H': 15, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3",0,"[15, 16]",[1.08],COc1cc2c(cc1)c(=O)cc(n2C)c1cc2c(OCO2)cc1,"[0, 1]"
C10714,KEGG,"{u'e-': 126, u'H': 9, u'C': 13, u'O': 4, u'N': 1}","InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3",0,"[9, 10]",[3.13],COc1c2ccoc2nc2cc3c(OCO3)cc12,"[0, 1]"
C10715,KEGG,"{u'e-': 244, u'H': 28, u'C': 20, u'O': 12}","InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1",4,"[24, 25, 26, 27, 28]","[13.59, 13.06, 12.46, 11.92]",COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(cc1)C(=O)C,"[-4, -3, -2, -1, 0]"
C10716,KEGG,"{u'e-': 136, u'H': 13, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3",0,"[13, 14]",[1.62],COc1cc(OC)c2nc3occc3c(OC)c2c1,"[0, 1]"
C10717,KEGG,"{u'e-': 174, u'H': 20, u'C': 15, u'O': 8}","InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1",2,"[18, 19, 20]","[13.2, 12.2]",COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(cc1)C(=O)C,"[-2, -1, 0]"
C10718,KEGG,"{u'e-': 174, u'H': 17, u'C': 17, u'O': 6, u'N': 1}","InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3",1,"[16, 17, 18]","[13.2, 3.09]",CC(C)(O)C(O)COc1c2ccoc2nc2cc3c(OCO3)cc12,"[-1, 0, 1]"
C10719,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",4,"[18, 19, 20, 21, 22]","[13.26, 12.66, 9.81, 9.21]",C[C@@H](Cc1cc(O)c(O)cc1)[C@H](C)Cc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C10720,KEGG,"{u'e-': 158, u'H': 18, u'C': 14, u'O': 7}","InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",2,"[16, 17, 18]","[13.2, 12.2]",CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-2, -1, 0]"
C10721,KEGG,"{u'e-': 272, u'H': 25, u'C': 30, u'O': 8}","InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+",3,"[22, 23, 24, 25, 26, 27]","[12.43, 10.59, 9.35, 6.45, 5.21]",CC(=O)c1c(O)c(C)c([O-])c(Cc2c([O-])c(C(=O)C=Cc3ccccc3)c3OC(C)(C)C=Cc3c2[O-])c1O,"[-6, -5, -4, -3, -2, -1]"
C10722,KEGG,"{u'e-': 174, u'H': 19, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3",0,[19],[],COc1c(OC)c2c(c(=O)c3ccccc3n2C)c(OC)c1OC,[0]
C10723,KEGG,"{u'e-': 194, u'H': 27, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12?,14-,20+,21+/m1/s1",1,"[26, 27, 28]","[11.76, 0.38]",CC(C)CC(=C1C(=O)[C@@]2(O)C(=O)C[C@@H]3C(C)(C)C(C[C@]23C1=O)C(=C)C)[O-],"[-2, -1, 0]"
C10724,KEGG,"{u'e-': 164, u'H': 15, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3",0,[15],[],COc1c(OC)c2c(n(C)c3ccccc3c2=O)c2c1OCO2,[0]
C10725,KEGG,"{u'e-': 198, u'H': 22, u'C': 20, u'O': 7}","InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1",3,"[19, 20, 21, 22]","[12.04, 10.24, 9.64]",COc1c(O)ccc(C[C@H]2COC(=O)[C@]2(O)Cc2cc(OC)c(O)cc2)c1,"[-3, -2, -1, 0]"
C10726,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3",1,"[11, 12]",[9.13],COc1cc(O)c(C(=O)C)c(OC)c1,"[-1, 0]"
C10727,KEGG,"{u'e-': 176, u'H': 21, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)",1,"[20, 21]",[10.23],COc1c(C)[nH]c2c(c1=O)c1c(cc2)C(=CCCC1)c1ccccc1,"[-1, 0]"
C10728,KEGG,"{u'e-': 172, u'H': 20, u'C': 20, u'O': 4}","InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1",0,[20],[],C[C@H]1Cc2c([C@H]([C@@H]1C)c1cc3c(OCO3)cc1)c1c(OCO1)cc2,[0]
C10729,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1",2,"[18, 19, 20]","[9.77, 9.14]",COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(O)c3c(OCO3)cc12,"[-2, -1, 0]"
C10730,KEGG,"{u'e-': 226, u'H': 24, u'C': 23, u'O': 8}","InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1",0,[24],[],COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(OC)c3c(OCO3)cc12,[0]
C10731,KEGG,"{u'e-': 128, u'H': 15, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3",0,[15],[],Cn1c(=O)c2c(OC(C)(C)C=C2)c2ccccc12,[0]
C10732,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1",0,[22],[],COc1cc(OC)c2c(c1)c(OC)c1CC(Oc1[n+]2C)C(=C)C,[1]
C10733,KEGG,"{u'e-': 100, u'H': 13, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1",2,"[11, 12, 13]","[13.75, 8.22]",O[C@@H]1CCN2Cc3ccccc3[NH+]=C12,"[-1, 0, 1]"
C10734,KEGG,"{u'e-': 154, u'H': 19, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/p+1/t12-/m1/s1",1,"[18, 19]",[7.59],COc1c2C[C@@H](Oc2[n+](C)c2c([O-])cccc12)C(C)(C)O,"[-1, 0]"
C10735,KEGG,"{u'e-': 154, u'H': 20, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1/t13-/m1/s1",1,"[19, 20]",[9.34],COc1c2C[C@@H](Oc2[n+](C)c2ccc(O)cc12)C(C)(C)O,"[0, 1]"
C10736,KEGG,"{u'e-': 112, u'H': 9, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3",1,"[8, 9, 10]","[9.67, 2.0]",COc1c2ccoc2nc2c(O)cccc12,"[-1, 0, 1]"
C10737,KEGG,"{u'e-': 256, u'H': 24, u'C': 24, u'O': 11}","InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1",0,[24],[],COc1cc2c(OCO2)cc1O[C@@H]1OC[C@@H]2[C@H](OC[C@]12OC(=O)C)c1cc2c(OCO2)cc1OC,[0]
C10738,KEGG,"{u'e-': 162, u'H': 17, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3",1,"[16, 17]",[9.07],Cn1c2ccccc2c(=O)c2c1c1c(OC(C1)C(=C)C)cc2O,"[-1, 0]"
C10739,KEGG,"{u'e-': 170, u'H': 17, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3",1,"[16, 17]",[9.08],Cn1c2ccccc2c(=O)c2c1c1c(OC(C1)C1(C)CO1)cc2O,"[-1, 0]"
C10740,KEGG,"{u'e-': 136, u'H': 13, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3",0,"[13, 14]",[1.78],COc1ccc2c(OC)c3ccoc3nc2c1OC,"[0, 1]"
C10741,KEGG,"{u'e-': 108, u'H': 11, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)",1,"[10, 11, 12]","[12.01, 2.99]",COc1c(OC)c2ccccc2[nH]c1=O,"[-1, 0, 1]"
C10742,KEGG,"{u'e-': 128, u'H': 8, u'C': 15, u'O': 2, u'N': 2}",InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H,0,[8],[],O=C1c2nc3ccccc3c(=O)n2c2ccccc12,[0]
C10743,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1",3,"[9, 10, 11, 12]","[13.75, 9.67, 7.67]",O[C@H]1CCN2Cc3c(ccc([O-])c3)[NH+]=C12,"[-3, -2, -1, 0]"
C10744,KEGG,"{u'e-': 106, u'H': 10, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1",1,"[9, 10, 11]","[13.7, 2.79]",O[C@H]1CCn2c1nc1ccccc1c2=O,"[-1, 0, 1]"
C10745,KEGG,"{u'e-': 178, u'H': 24, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1",0,[24],[],COc1ccc2c(OC)c3C[C@H](Oc3[n+](C)c2c1OC)C(C)(C)O,[1]
C10746,KEGG,"{u'e-': 226, u'H': 34, u'C': 24, u'O': 6}","InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1",0,[34],[],COC[C@@H](Cc1cc(OC)c(OC)cc1)[C@@H](COC)Cc1cc(OC)c(OC)cc1,[0]
C10747,KEGG,"{u'e-': 126, u'H': 21, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10?,12?,13-,14-/m1/s1",1,"[20, 21]",[10.54],C=CC[C@H]1[NH2+]CC2CC1[C@H]1CC(=O)C=CN1C2,"[0, 1]"
C10748,KEGG,"{u'e-': 128, u'H': 26, u'C': 15, u'N': 2}","InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13?,14-,15-/m1/s1",2,"[24, 25, 26]","[9.98, 7.43]",C1CC[NH+]2CC3CC(C=C4CCC[NH2+][C@@H]34)[C@H]2C1,"[0, 1, 2]"
C10749,KEGG,"{u'e-': 144, u'H': 24, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1",0,"[24, 25]",[2.41],O=C1CCC[C@@H]2[C@H]3CCCN4(=O)CCC[C@@H](CN12)[C@@H]34,"[0, 1]"
C10750,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m1/s1",1,"[20, 21]",[9.2],O=c1cccc2C3CC(Cn12)[C@H]1CCCC[NH+]1C3,"[0, 1]"
C10751,KEGG,"{u'e-': 128, u'H': 23, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1",1,"[22, 23]",[10.44],C=CC[C@@H]1[NH2+]CC2CC1CN1[C@@H]2CCCC1=O,"[0, 1]"
C10752,KEGG,"{u'e-': 136, u'H': 25, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11?,12?,13-,14+/m1/s1",1,"[24, 25, 26]","[8.88, 0.21]",O=C1C2CC(C[NH+]3CCCC[C@@H]23)[C@H]2CCCCN12,"[0, 1, 2]"
C10753,KEGG,"{u'e-': 216, u'H': 26, u'C': 23, u'O': 3, u'N': 4}","InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2",0,"[26, 27]",[0.74],O=C(N1CC2CC(C1)c1cccc(=O)n1C2)N1CC2CC(C1)c1cccc(=O)n1C2,"[0, 1]"
C10754,KEGG,"{u'e-': 142, u'H': 23, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/t10?,11?,13-,14?/m0/s1",2,"[21, 22, 23]","[13.45, 8.69]",OC1CCC=C2C3CC([C@@H]4CCCC[NH+]4C3)C(=O)N12,"[-1, 0, 1]"
C10755,KEGG,"{u'e-': 140, u'H': 21, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10?,11?,12-,14+/m0/s1",1,"[20, 21]",[8.67],O[C@H]1CC[NH+]2CC3CC(Cn4c(=O)cccc34)[C@H]2C1,"[0, 1]"
C10756,KEGG,"{u'e-': 154, u'H': 27, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)",1,"[26, 27, 28, 29]","[9.46, 6.2, 4.16]",OCC1CC(C[NH+]2CCC(O)CC12)C1CCCC(=O)N1,"[0, 1, 2, 3]"
C10757,KEGG,"{u'e-': 192, u'H': 28, u'C': 20, u'O': 3, u'N': 3}","InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13?,14?,15-,17+,18-/m0/s1",2,"[26, 27, 28]","[12.64, 9.34]",O=C(O[C@H]1CC[NH+]2CC3CC(CN4[C@@H]3CCCC4=O)[C@@H]2C1)c1ccc[nH]1,"[-1, 0, 1]"
C10758,KEGG,"{u'e-': 124, u'H': 19, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/t10?,11?,12-/m1/s1",1,"[18, 19]",[10.22],O=c1cccc2C3CC(Cn12)[C@H]1CCC[NH+]1C3,"[0, 1]"
C10759,KEGG,"{u'e-': 192, u'H': 35, u'C': 22, u'O': 3}","InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)",1,"[34, 35, 36]","[13.36, 2.64]",CCCCCCCCCCCCCCCc1c(C(=O)[O-])c(O)ccc1,"[-2, -1, 0]"
C10760,KEGG,"{u'e-': 110, u'H': 17, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3",1,"[16, 17]",[8.68],C[NH+]1CC2CC(C1)c1cccc(=O)n1C2,"[0, 1]"
C10761,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",0,[8],[],COc1ccc(C=O)cc1,[0]
C10762,KEGG,"{u'e-': 230, u'H': 31, u'C': 23, u'O': 6, u'N': 2}","InChI=1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/t14?,15?,16-,17+,18-/m0/s1",3,"[28, 29, 30, 31]","[10.81, 9.65, 9.04]",COc1c(O)cc(cc1O)C(=O)O[C@H]1CC[NH+]2CC3CC(CN4[C@@H]3CCCC4=O)[C@@H]2C1,"[-2, -1, 0, 1]"
C10763,KEGG,"{u'e-': 102, u'H': 15, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2",1,"[14, 15]",[9.82],O=c1cccc2C3C[NH2+]CC(C3)Cn12,"[0, 1]"
C10764,KEGG,"{u'e-': 134, u'H': 23, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11?,12?,13-/m0/s1",1,"[22, 23]",[9.63],O=C1CCC=C2C3CC(CN12)[C@@H]1CCCC[NH+]1C3,"[0, 1]"
C10765,KEGG,"{u'e-': 98, u'H': 12, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3",1,"[11, 12]",[9.94],COc1cc(O)cc(OC)c1OC,"[-1, 0]"
C10766,KEGG,"{u'e-': 142, u'H': 20, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3",2,"[18, 19, 20]","[9.37, 7.73]",CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O,"[-2, -1, 0]"
C10767,KEGG,"{u'e-': 220, u'H': 34, u'C': 24, u'O': 2, u'N': 4}","InChI=1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3",2,"[32, 33, 34]","[9.22, 8.53]",C[NH+]1CC2CC(C1)c1ccc(c(=O)n1C2)C1=C2C3CC(CN2C(=O)CC1)C[NH+](C)C3,"[0, 1, 2]"
C10768,KEGG,"{u'e-': 182, u'H': 36, u'C': 21, u'N': 3}","InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17?,18+,19+,20+,21+/m0/s1",1,"[35, 36, 37, 38]","[10.5, 6.59, 3.48]",C1CCN2CN3CCC[C@H]4CC5C[C@@](C[NH+]6CCCC[C@H]56)([C@H]2C1)[C@H]34,"[0, 1, 2, 3]"
C10769,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/t12-,13-/m1/s1",1,"[24, 25]",[9.14],O=C1CCCC(=O)N1C[C@H]1CCC[NH+]2CCCC[C@H]12,"[0, 1]"
C10770,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-",2,"[32, 33, 34]","[10.81, 9.36]",CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1,"[-2, -1, 0]"
C10771,KEGG,"{u'e-': 138, u'H': 27, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/t13-,14+,15-/m1/s1",1,"[26, 27]",[9.62],O=CN1CCCC[C@@H]1[C@@H]1CC[C@@H]2CCCC[NH+]2C1,"[0, 1]"
C10772,KEGG,"{u'e-': 136, u'H': 25, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11?,12?,13-,14+/m0/s1",1,"[24, 25]",[9.75],O=C1CCC[C@@H]2C3CC(CN12)[C@@H]1CCCC[NH+]1C3,"[0, 1]"
C10773,KEGG,"{u'e-': 94, u'H': 20, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1",1,"[19, 20]",[9.88],OC[C@@H]1CCC[NH+]2CCCC[C@H]12,"[0, 1]"
C10774,KEGG,"{u'e-': 136, u'H': 25, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1",1,"[24, 25]",[9.75],O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34,"[0, 1]"
C10775,KEGG,"{u'e-': 134, u'H': 23, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1",1,"[22, 23]",[9.52],O=C1C[C@@H]2C3CC(CN2C=C1)[C@@H]1CCCC[NH+]1C3,"[0, 1]"
C10776,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10?,11?,12-,13-,14+/m0/s1",1,"[24, 25]",[9.53],O[C@H]1C[C@@H]2C3CC(CN2C(=O)C1)[C@@H]1CCCC[NH+]1C3,"[0, 1]"
C10777,KEGG,"{u'e-': 176, u'H': 38, u'C': 20, u'N': 3}","InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17+,18+,19+,20+/m0/s1",2,"[36, 37, 38, 39]","[11.06, 9.01, 6.96]",C1CC[C@@H]([NH2+]C1)[C@]12CC(C[C@@H]3CCC[NH2+][C@@H]13)[C@H]1CCCC[NH+]1C2,"[1, 2, 3, 4]"
C10778,KEGG,"{u'e-': 174, u'H': 35, u'C': 20, u'N': 3}","InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15?,16+,17?,18?,19+,20+/m0/s1",1,"[34, 35, 36, 37]","[10.46, 6.71, 4.69]",C1CC[NH+]2C[C@]34CC(C[C@@H]5CCCN(C6CCCC3[NH2+]6)[C@@H]45)[C@H]2C1,"[1, 2, 3, 4]"
C10779,KEGG,"{u'e-': 176, u'H': 38, u'C': 20, u'N': 3}","InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19+,20+/m1/s1",2,"[36, 37, 38, 39]","[11.06, 9.01, 6.96]",C1CC[C@H]([NH2+]C1)[C@@]12CC(C[C@H]3CCC[NH2+][C@H]13)[C@H]1CCCC[NH+]1C2,"[1, 2, 3, 4]"
C10780,KEGG,"{u'e-': 138, u'H': 28, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/t11?,12?,13-,14-,15-/m0/s1",2,"[26, 27, 28]","[10.24, 7.73]",O[C@H]1CCC[NH+]2CC3CC(C[NH+]4CCCC[C@@H]34)[C@@H]12,"[0, 1, 2]"
C10781,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2",1,"[20, 21]",[9.3],C=CCC[NH+]1CC2CC(C1)c1cccc(=O)n1C2,"[0, 1]"
C10782,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1",1,"[20, 21]",[9.2],O=c1cccc2[C@H]3CCC[NH+]4CCC[C@@H](Cn12)[C@@H]34,"[0, 1]"
C10783,KEGG,"{u'e-': 130, u'H': 28, u'C': 15, u'N': 2}","InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15+",2,"[26, 27, 28]","[9.46, 7.53]",C1CC[NH+]2CC3CC(C[NH+]4CCCC[C@H]34)[C@@H]2C1,"[0, 1, 2]"
C10784,KEGG,"{u'e-': 194, u'H': 29, u'C': 22, u'O': 4}","InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1",2,"[27, 28, 29, 30]","[13.0, 9.67, 2.91]",CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1C(=O)[O-],"[-3, -2, -1, 0]"
C10785,KEGG,"{u'e-': 168, u'H': 34, u'C': 21, u'O': 1}","InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-",1,"[33, 34]",[10.11],CCCCCC/C=C\CCCCCCCc1cc(O)ccc1,"[-1, 0]"
C10786,KEGG,"{u'e-': 176, u'H': 38, u'C': 20, u'N': 3}","InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19-,20+/m1/s1",2,"[36, 37, 38, 39]","[11.06, 9.01, 6.96]",C1CC[C@H]([NH2+]C1)[C@@]12CC(C[C@H]3CCC[NH2+][C@@H]13)[C@H]1CCCC[NH+]1C2,"[1, 2, 3, 4]"
C10787,KEGG,"{u'e-': 82, u'H': 10, u'C': 8, u'O': 3}","InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",1,"[9, 10]",[9.37],COc1cccc(OC)c1O,"[-1, 0]"
C10788,KEGG,"{u'e-': 154, u'H': 4, u'C': 14, u'O': 8}","InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",2,"[2, 3, 4, 5, 6]","[12.4, 11.78, 6.22, 5.54]",Oc1c([O-])cc2c(=O)oc3c4c(cc([O-])c3O)c(=O)oc1c24,"[-4, -3, -2, -1, 0]"
C10789,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m0/s1",1,"[20, 21]",[9.2],O=c1cccc2C3CC(Cn12)[C@@H]1CCCC[NH+]1C3,"[0, 1]"
C10790,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11?,12?,13-/m1/s1",1,"[20, 21]",[9.31],C[NH+]1CC2CC(Cn3c(=O)cccc23)[C@H]1CC=C,"[0, 1]"
C10791,KEGG,"{u'e-': 132, u'H': 21, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/t11-,12+,13+,15+/m0/s1",1,"[20, 21]",[10.48],C=CC[C@H]1[NH+]2C[C@H]3C[C@H](CN4C(=O)CC=C[C@]134)C2,"[0, 1]"
C10792,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'O': 3}","InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2",2,"[6, 7, 8]","[11.75, 9.72]",OCc1c(O)ccc(O)c1,"[-2, -1, 0]"
C10793,KEGG,"{u'e-': 134, u'H': 22, u'C': 16, u'O': 2}","InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+",2,"[20, 21, 22]","[11.42, 9.53]",CC(=CCCC(=CCc1c(O)ccc(O)c1)C)C,"[-2, -1, 0]"
C10794,KEGG,"{u'e-': 190, u'H': 33, u'C': 22, u'O': 3}","InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-",1,"[32, 33, 34]","[13.36, 2.64]",CCCCCC/C=C\CCCCCCCc1c(C(=O)[O-])c(O)ccc1,"[-2, -1, 0]"
C10795,KEGG,"{u'e-': 214, u'H': 46, u'C': 26, u'N': 2}","InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1",2,"[44, 45, 46]","[10.69, 10.08]",C[C@H]([NH3+])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H]([NH+](C)C)C4(C)C,"[0, 1, 2]"
C10796,KEGG,"{u'e-': 462, u'H': 74, u'C': 45, u'O': 14, u'N': 1}","InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39?,40?,41?,42?,43+,44-,45-/m0/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.66, 13.25, 12.9, 12.56, 12.22, 11.78]",C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C10797,KEGG,"{u'e-': 214, u'H': 44, u'C': 25, u'O': 1, u'N': 2}","InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1",2,"[42, 43, 44]","[10.5, 9.84]",C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)[NH2+]C,"[0, 1, 2]"
C10798,KEGG,"{u'e-': 226, u'H': 42, u'C': 27, u'O': 2, u'N': 1}","InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1",1,"[41, 42]",[10.03],C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@@]21CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC1=C2C,"[0, 1]"
C10799,KEGG,"{u'e-': 224, u'H': 50, u'C': 27, u'N': 2}","InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1",2,"[48, 49, 50]","[10.88, 10.17]",C[NH2+][C@H]1CC[C@]23C[C@@]42CC[C@]2(C)[C@H](CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C)[C@H](C)[NH+](C)C,"[0, 1, 2]"
C10800,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3",2,"[30, 31, 32]","[10.81, 9.36]",CCCCCCCCCCCCCc1cc(O)cc(O)c1,"[-2, -1, 0]"
C10801,KEGG,"{u'e-': 232, u'H': 50, u'C': 27, u'O': 1, u'N': 2}","InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1",2,"[48, 49, 50]","[10.8, 9.73]",C[NH2+][C@H]1CC[C@]23C[C@@]42CC[C@]2(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C,"[0, 1, 2]"
C10802,KEGG,"{u'e-': 192, u'H': 38, u'C': 23, u'O': 2}","InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-",2,"[36, 37, 38]","[10.81, 9.36]",CCCC/C=C\CCCCCCCCCCCc1cc(O)cc(O)c1,"[-2, -1, 0]"
C10803,KEGG,"{u'e-': 550, u'H': 84, u'C': 50, u'O': 20, u'N': 1}","InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44?,45-,46+,47?,48-,49-,50-/m0/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.96, 13.58, 13.13, 12.74, 12.42, 12.1, 11.69]",C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C10804,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)",0,"[7, 8]",[3.72],OCc1ccccc1C(=O)[O-],"[-1, 0]"
C10805,KEGG,"{u'e-': 324, u'H': 34, u'C': 27, u'O': 16}","InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1",5,"[29, 30, 31, 32, 33, 34]","[13.47, 12.98, 12.42, 11.91, 10.13]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C10806,KEGG,"{u'e-': 176, u'H': 36, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1",1,"[35, 36]",[10.45],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,"[0, 1]"
C10807,KEGG,"{u'e-': 276, u'H': 44, u'C': 27, u'O': 8, u'N': 1}","InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.57, 12.73, 10.91, 7.97]",C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O,"[-3, -2, -1, 0, 1]"
C10808,KEGG,"{u'e-': 236, u'H': 44, u'C': 27, u'O': 3, u'N': 1}","InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1",1,"[43, 44]",[9.86],C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O,"[0, 1]"
C10809,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3",2,"[34, 35, 36]","[10.81, 9.36]",CCCCCCCCCCCCCCCc1cc(O)cc(O)c1,"[-2, -1, 0]"
C10810,KEGG,"{u'e-': 192, u'H': 40, u'C': 23, u'O': 1, u'N': 1}","InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1",1,"[39, 40]",[10.3],C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C,"[0, 1]"
C10811,KEGG,"{u'e-': 232, u'H': 40, u'C': 27, u'O': 3, u'N': 1}","InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1",1,"[39, 40]",[9.93],C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@@]21CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C1=C2C,"[0, 1]"
C10812,KEGG,"{u'e-': 78, u'H': 6, u'C': 8, u'O': 3}","InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",0,[6],[],O=Cc1cc2c(OCO2)cc1,[0]
C10813,KEGG,"{u'e-': 208, u'H': 46, u'C': 25, u'N': 2}","InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1",2,"[44, 45, 46]","[10.53, 9.92]",C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C)[NH+](C)C,"[0, 1, 2]"
C10814,KEGG,"{u'e-': 188, u'H': 34, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1",1,"[33, 34]",[10.61],C[NH2+][C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)OC5=O,"[0, 1]"
C10815,KEGG,"{u'e-': 428, u'H': 64, u'C': 41, u'O': 14, u'N': 1}","InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1",5,"[59, 60, 61, 62, 63, 64]","[13.78, 13.13, 12.46, 10.79, 7.97]",CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)CC,"[-4, -3, -2, -1, 0, 1]"
C10816,KEGG,"{u'e-': 436, u'H': 64, u'C': 41, u'O': 15, u'N': 1}","InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1",5,"[59, 60, 61, 62, 63, 64]","[13.73, 13.03, 11.71, 10.75, 7.97]",CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)[C@@H](C)O,"[-4, -3, -2, -1, 0, 1]"
C10817,KEGG,"{u'e-': 284, u'H': 44, u'C': 27, u'O': 9, u'N': 1}","InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1",5,"[39, 40, 41, 42, 43, 44]","[13.85, 13.37, 12.68, 10.83, 7.97]",C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O,"[-4, -3, -2, -1, 0, 1]"
C10818,KEGG,"{u'e-': 240, u'H': 50, u'C': 27, u'O': 2, u'N': 2}","InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1",2,"[48, 49, 50]","[10.58, 9.87]",C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O,"[0, 1, 2]"
C10819,KEGG,"{u'e-': 470, u'H': 74, u'C': 45, u'O': 15, u'N': 1}","InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38?,39?,40?,41?,42-,43+,44+,45-/m1/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.63, 13.2, 12.82, 12.37, 11.89, 9.54]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)C[NH2+]2,"[-5, -4, -3, -2, -1, 0, 1]"
C10820,KEGG,"{u'e-': 470, u'H': 74, u'C': 45, u'O': 15, u'N': 1}","InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40?,41?,42-,43+,44-,45-/m0/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.65, 13.25, 12.91, 12.57, 12.22, 11.78]",C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C10821,KEGG,"{u'e-': 238, u'H': 48, u'C': 27, u'O': 2, u'N': 2}","InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1",3,"[45, 46, 47, 48]","[11.59, 10.45, 9.4]",C[C@H]1C[NH2+][C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1,"[-1, 0, 1, 2]"
C10822,KEGG,"{u'e-': 228, u'H': 44, u'C': 27, u'O': 2, u'N': 1}","InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",1,"[43, 44]",[9.54],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)C[NH2+]2,"[0, 1]"
C10823,KEGG,"{u'e-': 206, u'H': 22, u'C': 20, u'O': 8}","InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1",2,"[20, 21, 22]","[13.2, 12.2]",OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C10824,KEGG,"{u'e-': 478, u'H': 74, u'C': 45, u'O': 16, u'N': 1}","InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39?,40?,41+,42-,43+,44+,45-/m1/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.63, 13.21, 12.83, 12.38, 11.89, 9.54]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)C[NH2+]2,"[-5, -4, -3, -2, -1, 0, 1]"
C10825,KEGG,"{u'e-': 202, u'H': 42, u'C': 23, u'O': 2, u'N': 1}","InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1",2,"[40, 41, 42]","[13.76, 10.3]",C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C,"[-1, 0, 1]"
C10826,KEGG,"{u'e-': 230, u'H': 46, u'C': 27, u'O': 2, u'N': 1}","InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1",1,"[45, 46]",[9.54],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]21CC[C@H](C)C[NH2+]2,"[0, 1]"
C10827,KEGG,"{u'e-': 558, u'H': 84, u'C': 50, u'O': 21, u'N': 1}","InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43?,44-,45+,46?,47-,48-,49-,50-/m0/s1",7,"[77, 78, 79, 80, 81, 82, 83, 84]","[13.95, 13.56, 13.07, 12.61, 12.23, 11.78, 9.54]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]21CC[C@H](C)C[NH2+]2,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C10828,KEGG,"{u'e-': 276, u'H': 44, u'C': 27, u'O': 8, u'N': 1}","InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1",5,"[39, 40, 41, 42, 43, 44]","[13.69, 13.04, 12.3, 10.91, 8.77]",C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@]3(O)C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)[C@]5(C)CC[C@@H]6O,"[-4, -3, -2, -1, 0, 1]"
C10829,KEGG,"{u'e-': 224, u'H': 40, u'C': 27, u'O': 2, u'N': 1}","InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1",1,"[39, 40]",[9.91],C[C@H]([C@@H]1[NH2+]C[C@@H](C)C[C@H]1O)c1c(C)c2c(cc1)[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1C2,"[0, 1]"
C10830,KEGG,"{u'e-': 238, u'H': 46, u'C': 27, u'O': 3, u'N': 1}","InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1",1,"[45, 46]",[10.56],C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O,"[0, 1]"
C10831,KEGG,"{u'e-': 268, u'H': 44, u'C': 27, u'O': 7, u'N': 1}","InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1",4,"[40, 41, 42, 43, 44]","[13.61, 12.76, 10.92, 7.97]",C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O,"[-3, -2, -1, 0, 1]"
C10832,KEGG,"{u'e-': 72, u'H': 6, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",1,"[5, 6]",[9.79],Oc1cc2c(OCO2)cc1,"[-1, 0]"
C10833,KEGG,"{u'e-': 104, u'H': 9, u'C': 9, u'O': 5}","InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",1,"[8, 9, 10]","[9.55, 3.93]",COc1cc(cc(OC)c1O)C(=O)[O-],"[-2, -1, 0]"
C10834,KEGG,"{u'e-': 180, u'H': 15, u'C': 14, u'O': 10}","InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1",4,"[11, 12, 13, 14, 15, 16]","[13.56, 12.97, 11.28, 8.11, 2.72]",O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C10835,KEGG,"{u'e-': 214, u'H': 22, u'C': 20, u'O': 9}","InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 9.53]",OC[C@H]1O[C@@H](Oc2c(cc(O)cc2)C(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C10836,KEGG,"{u'e-': 178, u'H': 11, u'C': 17, u'O': 8}","InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3",0,"[11, 12]",[6.18],COc1c(OC)c2c3c(c1)c(=O)oc1c3c(cc([O-])c1OC)c(=O)o2,"[-1, 0]"
C10837,KEGG,"{u'e-': 214, u'H': 14, u'C': 13, u'S': 1, u'O': 13}","InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1",4,"[10, 11, 12, 13, 14, 15]","[13.21, 12.23, 10.97, 9.62, 3.88]",O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](Oc2c(O)cc(cc2O)C(=O)[O-])[C@@H]1O,"[-6, -5, -4, -3, -2, -1]"
C10838,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9-",2,"[28, 29, 30]","[11.42, 9.53]",CC(=CCC/C(=C/CCC(=CCc1c(O)ccc(O)c1)C)/CO)C,"[-2, -1, 0]"
C10839,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+",2,"[30, 31, 32]","[12.98, 9.55]",CCC/C=C/C/C=C/CCCCCCCc1c(O)c(O)ccc1,"[-2, -1, 0]"
C10840,KEGG,"{u'e-': 144, u'H': 22, u'C': 15, u'O': 4}","InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3",0,[22],[],COc1c(CO)c(CO)cc(OCC=C(C)C)c1C,[0]
C10841,KEGG,"{u'e-': 90, u'H': 16, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3",1,"[15, 16]",[10.21],CC(=O)C1=CCCC2CCC1[NH2+]2,"[0, 1]"
C10842,KEGG,"{u'e-': 164, u'H': 24, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16?/m0/s1",1,"[23, 24]",[8.84],C[NH+]1C2CC(O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1,"[0, 1]"
C10843,KEGG,"{u'e-': 146, u'H': 22, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3",1,"[21, 22]",[9.42],C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1,"[0, 1]"
C10844,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+",0,"[20, 21]",[6.99],C[NH+]1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1,"[1, 2]"
C10845,KEGG,"{u'e-': 292, u'H': 44, u'C': 34, u'O': 4, u'N': 2}","InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1",2,"[42, 43, 44]","[9.69, 9.08]",C[NH+]1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](C(=O)OC2CC3CCC(C2)[NH+]3C)(c2ccccc2)c2ccccc12,"[0, 1, 2]"
C10846,KEGG,"{u'e-': 110, u'H': 16, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3",1,"[15, 16]",[8.03],C[NH+]1C2CCC1c1c(C2)occ(C)c1=O,"[0, 1]"
C10847,KEGG,"{u'e-': 154, u'H': 19, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1",1,"[18, 19, 20]","[9.54, 3.15]",C[NH+]1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C10848,KEGG,"{u'e-': 132, u'H': 20, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",1,"[19, 20]",[9.35],C[NH+]1C2CCC1CC(C2)OC(=O)c1ccccc1,"[0, 1]"
C10849,KEGG,"{u'e-': 146, u'C': 12, u'H': 20, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1",1,"[19, 20]",[9.39],C[NH+]1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1,"[0, 1]"
C10850,KEGG,"{u'e-': 86, u'H': 14, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1",3,"[11, 12, 13, 14]","[13.6, 12.23, 9.14]",O[C@@H]1CC2CCC(O)([NH2+]2)[C@@H]1O,"[-2, -1, 0, 1]"
C10851,KEGG,"{u'e-': 94, u'H': 14, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7?/m0/s1",3,"[11, 12, 13, 14]","[13.08, 12.13, 8.57]",O[C@H]1C2CCC(O)([NH2+]2)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C10852,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14?,15?,16-,18+/m0/s1",1,"[23, 24]",[8.9],COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)C=Cc1ccccc1)[NH+]2C,"[0, 1]"
C10853,KEGG,"{u'e-': 140, u'H': 20, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3",2,"[18, 19, 20]","[9.57, 8.91]",C[NH+]1C2CCC1CC(C2)OC(=O)c1cc(O)ccc1,"[-1, 0, 1]"
C10854,KEGG,"{u'e-': 164, u'H': 24, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3",1,"[23, 24]",[9.36],COc1c(OC)cc(cc1)C(=O)OC1CC2CCC(C1)[NH+]2C,"[0, 1]"
C10855,KEGG,"{u'e-': 164, u'H': 22, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3",0,"[22, 23]",[6.88],COc1c(OC)cc(cc1)C(=O)OC1CC2CCC(C1)[NH+]2O,"[1, 2]"
C10856,KEGG,"{u'e-': 156, u'H': 22, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3",1,"[21, 22]",[11.02],COc1c(OC)cc(cc1)C(=O)OC1CC2CCC(C1)[NH2+]2,"[0, 1]"
C10857,KEGG,"{u'e-': 118, u'H': 18, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3",1,"[17, 18]",[7.91],C[NH+]1C2CCC1c1c(C2)oc(C)c(C)c1=O,"[0, 1]"
C10858,KEGG,"{u'e-': 100, u'H': 15, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1",1,"[14, 15, 16]","[9.69, 3.48]",C[NH+]1C2CCC1[C@H]([C@@H](O)C2)C(=O)[O-],"[-1, 0, 1]"
C10859,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/t13?,14-,15-,16+,17+/m1/s1",1,"[23, 24]",[9.17],C[NH+]1C2CC[C@@H]1[C@H]([C@@H](O)c1ccccc1)[C@@H](C2)OC(=O)C,"[0, 1]"
C10860,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1",2,"[22, 23, 24]","[12.61, 9.39]",C[NH+]1C2CCC1CC(C2)OC(=O)[C@H](O)Cc1ccccc1,"[-1, 0, 1]"
C10861,KEGG,"{u'e-': 138, u'H': 22, u'C': 13, u'O': 4, u'N': 1}","InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9?,10?,11-,12+",2,"[20, 21, 22]","[13.26, 8.34]",C/C=C(\C)/C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)[NH+]2C,"[-1, 0, 1]"
C10862,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12?,13?,14?,15-/m1/s1",1,"[21, 22]",[11.02],OC[C@@H](C(=O)OC1CC2CCC(C1)[NH2+]2)c1ccccc1,"[0, 1]"
C10863,KEGG,"{u'e-': 156, u'H': 22, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3",2,"[20, 21, 22]","[9.54, 8.81]",COc1c(O)ccc(c1)C(=O)OC1CC2CCC(C1)[NH+]2C,"[-1, 0, 1]"
C10864,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3",2,"[14, 15, 16]","[13.21, 9.01]",C[NH+]1C2CCC1(O)CCC2,"[-1, 0, 1]"
C10865,KEGG,"{u'e-': 84, u'H': 16, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3",1,"[15, 16]",[7.5],C[NH+]1C2CCCC1CC(=O)C2,"[0, 1]"
C10866,KEGG,"{u'e-': 84, u'H': 14, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6?,7-,8?/m0/s1",2,"[12, 13, 14]","[13.55, 8.34]",C[NH+]1C2CC3CC1[C@H](O)C2O3,"[-1, 0, 1]"
C10867,KEGG,"{u'e-': 144, u'H': 20, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H19NO2/c1-18-12-7-8-13(18)17-14(19)10-15(20-16(17)9-12)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/t12?,13?,15-/m0/s1",1,"[19, 20]",[7.89],C[NH+]1C2CCC1C1=C(C2)O[C@@H](CC1=O)c1ccccc1,"[0, 1]"
C10868,KEGG,"{u'e-': 122, u'H': 22, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+",1,"[21, 22]",[9.42],C/C=C(\C)/C(=O)OC1CC2CCC(C1)[NH+]2C,"[0, 1]"
C10869,KEGG,"{u'e-': 132, u'H': 24, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9?,10-,11?,12-/m1/s1",1,"[23, 24]",[8.84],CC(C)CC(=O)O[C@@H]1CC2C[C@@H](O)C(C1)[NH+]2C,"[0, 1]"
C10870,KEGG,"{u'e-': 308, u'H': 30, u'C': 29, u'O': 13}","InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1",2,"[28, 29, 30]","[13.19, 12.2]",COc1cc2cc(COC(=O)C)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(c3cc4c(OCO4)cc3)c2cc1OC,"[-2, -1, 0]"
C10871,KEGG,"{u'e-': 218, u'H': 22, u'C': 22, u'O': 8}","InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19-,20+/m1/s1",0,[22],[],COc1cc(cc(OC)c1OC)[C@H]1[C@H]2C(COC2=O)[C@@H](O)c2cc3c(OCO3)cc12,[0]
C10873,KEGG,"{u'e-': 222, u'H': 21, u'C': 20, u'O': 10}","InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22]","[13.78, 13.05, 12.24, 9.99, 9.31, 3.02]",COc1cc(cc(O)c1O)[C@H]1c2cc(O)c(OC)cc2C[C@@](O)(CO)[C@]1(O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C10874,KEGG,"{u'e-': 218, u'H': 22, u'C': 22, u'O': 8}","InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1",0,[22],[],COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3c(OCO3)cc12,[0]
C10875,KEGG,"{u'e-': 216, u'H': 20, u'C': 22, u'O': 8}","InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1",1,"[19, 20]",[11.51],COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)C(=O)c2cc3c(OCO3)cc12,"[-1, 0]"
C10876,KEGG,"{u'e-': 306, u'H': 34, u'C': 28, u'O': 13}","InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1",2,"[32, 33, 34]","[13.2, 12.21]",COc1cc(cc(OC)c1OC)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@@H](Cc2cc3c(OCO3)cc2)COC1=O,"[-2, -1, 0]"
C10877,KEGG,"{u'e-': 204, u'H': 14, u'C': 21, u'O': 8}","InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3",1,"[13, 14]",[9.3],COc1c2OCOc2cc2c(c3c(cc12)C(=O)OC3)c1cc2c(OCO2)cc1O,"[-1, 0]"
C10878,KEGG,"{u'e-': 150, u'H': 18, u'C': 18, u'O': 3}","InChI=1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+",2,"[16, 17, 18]","[9.56, 8.7]",OC/C=C/c1cc(c(O)cc1)c1c(O)ccc(CC=C)c1,"[-2, -1, 0]"
C10879,KEGG,"{u'e-': 200, u'H': 28, u'C': 22, u'O': 5}","InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1",0,[28],[],COc1c(OC)cc(cc1)[C@@H]1O[C@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)cc1,[0]
C10880,KEGG,"{u'e-': 184, u'H': 16, u'C': 20, u'O': 6}","InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1",0,[16],[],O=C1OC[C@H](Cc2cc3c(OCO3)cc2)C1=Cc1cc2c(OCO2)cc1,[0]
C10881,KEGG,"{u'e-': 284, u'H': 32, u'C': 30, u'O': 9}","InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1",1,"[31, 32]",[13.67],COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c21,"[-1, 0]"
C10882,KEGG,"{u'e-': 186, u'H': 18, u'C': 20, u'O': 6}","InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1",0,[18],[],C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc2c(OCO2)cc1,[0]
C10883,KEGG,"{u'e-': 196, u'H': 20, u'C': 20, u'O': 7}","InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1",1,"[19, 20]",[10.28],COc1c(O)ccc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc3c(OCO3)cc2)c1,"[-1, 0]"
C10884,KEGG,"{u'e-': 228, u'H': 26, u'C': 23, u'O': 8}","InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1",0,[26],[],COc1c2OCOc2cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1,[0]
C10885,KEGG,"{u'e-': 274, u'H': 30, u'C': 26, u'O': 11}","InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1",2,"[28, 29, 30]","[13.2, 12.2]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc2c(OCO2)cc1,"[-2, -1, 0]"
C10886,KEGG,"{u'e-': 240, u'H': 24, u'C': 24, u'O': 9}","InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1",0,[24],[],COc1c(OC)c(OC)c2c(C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c3cc4c(OCO4)cc23)c1,[0]
C10887,KEGG,"{u'e-': 194, u'H': 18, u'C': 20, u'O': 7}","InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1",1,"[17, 18]",[9.91],COc1c(O)ccc(c1)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)c1cc2c(OCO2)cc1,"[-1, 0]"
C10888,KEGG,"{u'e-': 208, u'H': 28, u'C': 22, u'O': 6}","InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1",1,"[27, 28]",[13.38],COc1cc(cc(OC)c1OC)[C@@H](O)[C@@H](C)Oc1c(OC)cc(/C=C/C)cc1,"[-1, 0]"
C10889,KEGG,"{u'e-': 222, u'H': 26, u'C': 22, u'O': 8}","InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1",2,"[24, 25, 26]","[9.6, 9.0]",COc1cc(cc(OC)c1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1,"[-2, -1, 0]"
C10890,KEGG,"{u'e-': 308, u'H': 36, u'C': 28, u'O': 13}","InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1",3,"[33, 34, 35, 36]","[13.2, 12.2, 9.3]",COc1cc(cc(OC)c1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,"[-3, -2, -1, 0]"
C10891,KEGG,"{u'e-': 206, u'H': 24, u'C': 21, u'O': 7}","InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1",2,"[22, 23, 24]","[12.03, 9.94]",COc1c(O)ccc(C[C@]2(O)[C@@H](Cc3cc(OC)c(OC)cc3)COC2=O)c1,"[-2, -1, 0]"
C10892,KEGG,"{u'e-': 200, u'H': 28, u'C': 22, u'O': 5}","InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1",0,[28],[],COc1c(OC)cc(cc1)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)cc1,[0]
C10893,KEGG,"{u'e-': 204, u'H': 24, u'C': 22, u'O': 6}","InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+",0,[24],[],COc1c2c(C[C@H](C)[C@H](C)Cc3cc4c(OCO4)c(OC)c23)cc2c1OCO2,[0]
C10894,KEGG,"{u'e-': 238, u'H': 30, u'C': 24, u'O': 8}","InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1",0,[30],[],COc1cc(cc(OC)c1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1,[0]
C10895,KEGG,"{u'e-': 174, u'C': 15, u'Cl': 2, u'H': 13, u'O': 2, u'N': 3}","InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2",0,[13],[],Clc1cc(Cl)c(OCC#C)cc1n1nc2CCCCn2c1=O,[0]
C10896,KEGG,"{u'e-': 154, u'H': 18, u'C': 14, u'O': 3, u'N': 4}","InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)",1,"[17, 18, 19, 20]","[8.89, 3.61, 2.76]",CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,"[-1, 0, 1, 2]"
C10897,KEGG,"{u'e-': 100, u'H': 9, u'C': 9, u'O': 2, u'N': 3}","InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",1,"[8, 9, 10, 11]","[13.15, 3.66, 2.21]",COC(=O)Nc1nc2ccccc2[nH]1,"[-1, 0, 1, 2]"
C10898,KEGG,"{u'e-': 92, u'H': 10, u'C': 8, u'N': 5}","InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)",2,"[8, 9, 10, 11]","[11.61, 9.45, 3.66]",NC(=[NH2+])Nc1nc2ccccc2[nH]1,"[-1, 0, 1, 2]"
C10899,KEGG,"{u'e-': 62, u'H': 6, u'C': 3, u'O': 3, u'N': 2}","InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)",0,"[6, 7, 8, 9]","[4.35, 3.3, 2.45]",COC(=O)NC(=O)N,"[0, 1, 2, 3]"
C10900,KEGG,"{u'e-': 62, u'H': 6, u'C': 4, u'O': 4}",InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3,0,[6],[],COC(=O)C(=O)OC,[0]
C10901,KEGG,"{u'e-': 70, u'H': 8, u'C': 7, u'N': 3}","InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",1,"[7, 8, 9]","[9.55, 0.11]",[NH2+]=c1[nH]c2ccccc2[nH]1,"[0, 1, 2]"
C10902,KEGG,"{u'e-': 108, u'H': 9, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)",2,"[7, 8, 9, 10, 11]","[13.43, 9.36, 3.48, 2.4]",COC(=O)Nc1nc2cc(O)ccc2[nH]1,"[-2, -1, 0, 1, 2]"
C10903,KEGG,"{u'e-': 150, u'H': 26, u'C': 18, u'O': 2}","InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1",0,[26],[],CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc1ccccc1C,[0]
C10904,KEGG,"{u'e-': 204, u'H': 27, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17+,20-/m0/s1",1,"[26, 27]",[7.59],COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12,"[0, 1]"
C10905,KEGG,{},,0,[0],[],,[0]
C10906,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",2,"[10, 11, 12]","[13.6, 9.48]",OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO,"[-2, -1, 0]"
C10907,KEGG,"{u'e-': 220, u'C': 15, u'F': 1, u'H': 13, u'Cl': 1, u'O': 5, u'N': 5, u'S': 1}","InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3",1,"[12, 13]",[7.05],CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(cccc1Cl)C(=O)OC,"[-1, 0]"
C10908,KEGG,"{u'e-': 208, u'C': 15, u'F': 1, u'H': 15, u'Cl': 1, u'O': 3, u'N': 3, u'S': 2}","InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-",0,"[15, 16]",[0.71],COC(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl,"[0, 1]"
C10909,KEGG,"{u'e-': 116, u'C': 10, u'H': 11, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)",0,"[11, 12, 13, 14]","[5.03, 1.79, 0.63]",CNC(=O)N(C)c1nc2ccccc2s1,"[0, 1, 2, 3]"
C10910,KEGG,"{u'e-': 94, u'H': 7, u'C': 8, u'S': 2, u'N': 1}","InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",0,"[7, 8]",[1.13],CSc1nc2ccccc2s1,"[0, 1]"
C10911,KEGG,"{u'e-': 132, u'C': 9, u'H': 13, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)",0,"[13, 14]",[3.58],CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,"[0, 1]"
C10912,KEGG,"{u'e-': 164, u'C': 16, u'H': 23, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-",0,[23],[],CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1,[0]
C10913,KEGG,"{u'e-': 176, u'C': 17, u'H': 27, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+",0,"[27, 28, 29]","[5.7, 2.23]",CCCC(=NOCC)C1C(=O)CC(CC1=O)C1CCCSC1,"[0, 1, 2]"
C10914,KEGG,"{u'e-': 120, u'H': 15, u'C': 14, u'N': 3}","InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)",1,"[14, 15, 16]","[13.63, 3.63]",Cc1cc(nc(Nc2ccccc2)n1)C1CC1,"[-1, 0, 1]"
C10915,KEGG,"{u'e-': 224, u'H': 17, u'C': 19, u'O': 8, u'N': 4}","InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)",0,"[17, 18]",[2.94],COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1,"[-1, 0]"
C10916,KEGG,"{u'e-': 90, u'H': 13, u'C': 8, u'O': 1, u'N': 3}","InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)",1,"[12, 13, 14]","[12.84, 2.13]",CN(C)c1nc(=O)c(C)c(C)[nH]1,"[-1, 0, 1]"
C10917,KEGG,"{u'e-': 128, u'H': 12, u'C': 5, u'S': 5, u'N': 1}","InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3",1,"[11, 12]",[7.92],C[NH+](C)C1CSSSSSC1,"[0, 1]"
C10918,KEGG,"{u'e-': 124, u'H': 18, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2",1,"[17, 18]",[8.19],C(Oc1cccc2c1CC=C2)C1C[NH2+]CCO1,"[0, 1]"
C10919,KEGG,"{u'e-': 118, u'H': 13, u'C': 14, u'N': 3}","InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)",1,"[12, 13, 14]","[13.4, 2.81]",CC#Cc1nc(Nc2ccccc2)nc(C)c1,"[-1, 0, 1]"
C10920,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}","InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2",0,[6],[],OCC1CO1,[0]
C10921,KEGG,"{u'e-': 70, u'H': 12, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3",0,[12],[],CCCCOC(=O)C=C,[0]
C10922,KEGG,"{u'e-': 98, u'H': 7, u'C': 3, u'S': 3, u'O': 3}","InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",2,"[5, 6, 7]","[10.47, 9.68]",[O-]S(=O)(=O)CC(S)CS,"[-3, -2, -1]"
C10923,KEGG,"{u'e-': 110, u'H': 9, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2",0,[9],[],O=N(=O)c1cc2c(cc1)c1ccccc1C2,[0]
C10924,KEGG,"{u'e-': 118, u'H': 9, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H",1,"[8, 9]",[13.7],OC1c2ccccc2c2c1cc(cc2)N(=O)=O,"[-1, 0]"
C10925,KEGG,"{u'e-': 144, u'C': 14, u'Cl': 1, u'H': 20, u'O': 2, u'N': 1}","InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",0,[20],[],CCOCN(C(=O)CCl)c1c(C)cccc1CC,[0]
C10926,KEGG,"{u'e-': 136, u'H': 20, u'C': 12, u'O': 2, u'N': 4}","InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3",0,[20],[],CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,[0]
C10927,KEGG,"{u'e-': 136, u'H': 19, u'C': 11, u'S': 1, u'N': 5}","InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)",2,"[17, 18, 19]","[10.43, 7.75]",CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,"[-2, -1, 0]"
C10928,KEGG,"{u'e-': 144, u'C': 14, u'Cl': 1, u'H': 20, u'O': 2, u'N': 1}","InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",0,[20],[],CCc1cccc(CC)c1N(COC)C(=O)CCl,[0]
C10929,KEGG,"{u'e-': 174, u'H': 23, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3",0,[23],[],COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,[0]
C10930,KEGG,"{u'e-': 106, u'H': 10, u'C': 10, u'O': 1, u'N': 4}","InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3",0,"[10, 11]",[2.78],Cc1nnc(c(=O)n1N)c1ccccc1,"[0, 1]"
C10931,KEGG,"{u'e-': 168, u'C': 17, u'Cl': 1, u'H': 26, u'O': 2, u'N': 1}","InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3",0,[26],[],CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,[0]
C10932,KEGG,"{u'e-': 174, u'C': 15, u'Cl': 3, u'H': 18, u'O': 1, u'N': 1}","InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)",0,"[18, 19, 20]","[4.22, 2.15]",CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1,"[0, 1, 2]"
C10933,KEGG,"{u'e-': 192, u'C': 9, u'H': 14, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)",0,"[14, 15, 16]","[6.78, 1.15]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)N(C)S(=O)(=O)C)n1,"[-1, 0, 1]"
C10934,KEGG,"{u'e-': 96, u'C': 7, u'Cl': 2, u'H': 5, u'O': 1, u'N': 1}","InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",0,"[5, 6, 7]","[5.86, 4.23]",NC(=O)c1c(Cl)cccc1Cl,"[0, 1, 2]"
C10935,KEGG,"{u'e-': 104, u'H': 17, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",0,[17],[],CCN(CC)C(=O)c1cccc(C)c1,[0]
C10936,KEGG,"{u'e-': 190, u'H': 28, u'C': 21, u'O': 2, u'N': 3}","InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)",2,"[26, 27, 28]","[12.88, 7.67]",CC[NH+](CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C,"[-1, 0, 1]"
C10937,KEGG,"{u'e-': 214, u'C': 16, u'H': 17, u'O': 7, u'N': 4, u'S': 1}","InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)",1,"[16, 17, 18]","[9.31, 1.44]",COC(=O)c1ccccc1CS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C10938,KEGG,"{u'e-': 104, u'H': 17, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",0,[17],[],CCN(CC)C(=O)Cc1ccccc1,[0]
C10939,KEGG,"{u'e-': 192, u'C': 19, u'F': 3, u'H': 20, u'O': 3, u'N': 1}","InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3",0,[20],[],CCN(C)C(=O)c1c(cc(cc1)C(F)(F)F)c1cc(OC)c(OC)cc1,[0]
C10940,KEGG,"{u'e-': 182, u'H': 27, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)",3,"[24, 25, 26, 27]","[13.09, 11.74, 8.15]",CC[NH+]1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,"[-2, -1, 0, 1]"
C10941,KEGG,"{u'e-': 160, u'H': 19, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3",0,[19],[],COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,[0]
C10942,KEGG,"{u'e-': 176, u'C': 19, u'Cl': 1, u'H': 15, u'O': 2, u'N': 2}","InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)",2,"[13, 14, 15, 16]","[13.59, 12.61, 2.28]",OC(c1ccccc1)c1c(NC(=O)c2ccncc2)ccc(Cl)c1,"[-2, -1, 0, 1]"
C10943,KEGG,"{u'e-': 214, u'C': 15, u'Cl': 1, u'H': 14, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)",1,"[13, 14, 15]","[9.02, 1.02]",CCOC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1,"[-2, -1, 0]"
C10944,KEGG,"{u'e-': 132, u'H': 21, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+",1,"[20, 21, 22]","[7.29, 5.33]",CC(C)CNC(=O)C=CC=CCc1ccccc1,"[-1, 0, 1]"
C10945,KEGG,"{u'e-': 86, u'H': 8, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+",2,"[6, 7, 8]","[12.47, 9.01]",Oc1c(O)cc(C=CC=O)cc1,"[-2, -1, 0]"
C10946,KEGG,"{u'e-': 198, u'C': 14, u'H': 14, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",0,"[14, 15, 16]","[5.98, 2.8]",COC(=O)c1ccccc1S(=O)(=O)N=C([O-])Nc1nc(OC)nc(C)n1,"[-1, 0, 1]"
C10947,KEGG,"{u'e-': 150, u'H': 21, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",0,[21],[],COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,[0]
C10948,KEGG,"{u'e-': 146, u'C': 14, u'Cl': 1, u'H': 16, u'O': 1, u'N': 3}","InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3",0,"[16, 17]",[1.84],Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl,"[0, 1]"
C10949,KEGG,"{u'e-': 214, u'C': 15, u'H': 17, u'O': 6, u'N': 6, u'S': 1}","InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)",1,"[16, 17, 18]","[8.02, 1.21]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(cccn2)C(=O)N(C)C)n1,"[-2, -1, 0]"
C10950,KEGG,"{u'e-': 216, u'C': 15, u'F': 3, u'H': 15, u'O': 4, u'N': 5, u'S': 1}","InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)",0,"[15, 16, 17]","[5.86, 2.8]",COc1nc(C)nc(NC(=NS(=O)(=O)c2ccccc2CCC(F)(F)F)[O-])n1,"[-1, 0, 1]"
C10951,KEGG,"{u'e-': 226, u'C': 20, u'F': 3, u'H': 16, u'Cl': 1, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3",0,"[16, 17]",[1.84],CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1c(Cl)c(C)ns1,"[0, 1]"
C10952,KEGG,"{u'e-': 224, u'C': 14, u'H': 16, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)",1,"[15, 16, 17]","[7.51, 0.99]",CCS(=O)(=O)c1c(nccc1)S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C10953,KEGG,"{u'e-': 152, u'C': 15, u'Cl': 1, u'H': 22, u'O': 2, u'N': 1}","InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",0,[22],[],CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,[0]
C10954,KEGG,"{u'e-': 154, u'H': 17, u'C': 19, u'O': 2, u'N': 1}","InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)",0,"[17, 18, 19]","[3.7, 0.44]",CC(Oc1cc2ccccc2cc1)C(=O)Nc1ccccc1,"[0, 1, 2]"
C10955,KEGG,"{u'e-': 190, u'C': 15, u'H': 15, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)",1,"[14, 15, 16]","[9.02, 1.4]",COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(C)n1,"[-2, -1, 0]"
C10956,KEGG,"{u'e-': 140, u'C': 12, u'H': 13, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",0,"[13, 14, 15]","[2.85, 1.18]",CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,"[0, 1, 2]"
C10957,KEGG,"{u'e-': 200, u'C': 12, u'H': 12, u'O': 6, u'N': 5, u'S': 2}","InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",0,"[12, 13, 14]","[5.68, 2.8]",COC(=O)c1c(ccs1)S(=O)(=O)N=C([O-])Nc1nc(OC)nc(C)n1,"[-1, 0, 1]"
C10958,KEGG,"{u'e-': 140, u'H': 13, u'C': 15, u'O': 2, u'N': 3}","InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)",0,"[13, 14, 15, 16]","[6.04, 2.44, 0.26]",Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1,"[0, 1, 2, 3]"
C10959,KEGG,"{u'e-': 170, u'C': 16, u'Cl': 1, u'H': 18, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3",0,[18],[],COc1c(CN(C(=O)CCl)c2c(C)cccc2C)scc1,[0]
C10960,KEGG,"{u'e-': 220, u'C': 10, u'Cl': 6, u'H': 14, u'O': 2, u'N': 4}","InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)",0,"[14, 15, 16]","[3.12, 2.51]",ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl,"[0, 1, 2]"
C10961,KEGG,"{u'e-': 208, u'C': 14, u'Cl': 1, u'H': 15, u'O': 5, u'N': 5, u'S': 1}","InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)",0,"[15, 16, 17]","[5.95, 2.8]",COc1nc(C)nc(NC(=NS(=O)(=O)c2ccccc2OCCCl)[O-])n1,"[-1, 0, 1]"
C10962,KEGG,"{u'e-': 206, u'C': 15, u'H': 16, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)",0,"[16, 17, 18]","[5.79, 0.77]",COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N(C)c1nc(OC)nc(C)n1,"[-1, 0, 1]"
C10963,KEGG,"{u'e-': 114, u'C': 9, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2}","InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)",0,"[13, 14]",[3.62],Cc1c(Cl)c(=O)n(c(=O)[nH]1)C(C)(C)C,"[0, 1]"
C10964,KEGG,"{u'e-': 134, u'C': 11, u'Cl': 2, u'H': 11, u'O': 2, u'N': 1}","InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3",1,"[10, 11]",[13.0],CC1COc2ccccc2N1C(=O)C(Cl)Cl,"[-1, 0]"
C10965,KEGG,"{u'e-': 126, u'C': 10, u'H': 11, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3",0,"[11, 12]",[3.73],CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O,"[-1, 0]"
C10966,KEGG,"{u'e-': 176, u'C': 17, u'Cl': 1, u'H': 19, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3",0,"[19, 20]",[4.12],CN(=O)(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2,"[0, 1]"
C10967,KEGG,"{u'e-': 164, u'H': 21, u'C': 19, u'N': 3, u'F': 1}","InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3",1,"[20, 21, 22]","[7.36, 3.71]",C[NH+]1CCN(CC1)C1=Nc2c(Cc3ccccc13)ccc(F)c2,"[0, 1, 2]"
C10968,KEGG,"{u'e-': 108, u'H': 13, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)",1,"[12, 13]",[8.62],C1C[NH+]=C(N1)C1COc2ccccc2O1,"[0, 1]"
C10969,KEGG,"{u'e-': 186, u'C': 18, u'Cl': 1, u'H': 14, u'O': 4, u'N': 2}","InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)",0,"[14, 15]",[5.47],CCCOc1cccc2c1c(=O)c(nn2c1ccc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C10970,KEGG,"{u'e-': 104, u'H': 15, u'C': 11, u'N': 1, u'Cl': 1}","InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3",1,"[14, 15]",[8.34],C[NH+]1CCc2c(CC1)c(Cl)ccc2,"[0, 1]"
C10971,KEGG,"{u'e-': 154, u'C': 14, u'H': 12, u'O': 2, u'N': 1, u'Br': 1}","InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13-",0,[12],[],Brc1ccc(cc1)/N=C/1\OC(=O)C2=C1CCCC2,[0]
C10972,KEGG,"{u'e-': 154, u'C': 14, u'H': 12, u'O': 2, u'N': 1, u'Br': 1}","InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2",0,"[12, 13]",[1.19],Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O,"[0, 1]"
C10973,KEGG,"{u'e-': 164, u'C': 12, u'H': 12, u'O': 1, u'N': 3, u'S': 1, u'Br': 1}","InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-",0,"[12, 13]",[4.44],Brc1ccc(cc1)N=c1sc(=O)n2CCCCn12,"[0, 1]"
C10974,KEGG,"{u'e-': 56, u'H': 12, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3",1,"[11, 12]",[10.28],C[NH2+]CCCC=O,"[0, 1]"
C10975,KEGG,"{u'e-': 164, u'C': 12, u'H': 12, u'O': 1, u'N': 3, u'S': 1, u'Br': 1}","InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2",0,[12],[],Brc1ccc(cc1)n1c(=O)n2CCCCn2c1=S,[0]
C10976,KEGG,"{u'e-': 70, u'H': 12, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3",0,[12],[],CC1CCCCOC1=O,[0]
C10977,KEGG,"{u'e-': 172, u'C': 12, u'H': 12, u'N': 3, u'S': 2, u'Br': 1}","InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-",0,"[12, 13]",[5.5],Brc1ccc(cc1)N=c1sc(=S)n2CCCCn12,"[0, 1]"
C10978,KEGG,"{u'e-': 172, u'C': 12, u'H': 12, u'N': 3, u'S': 2, u'Br': 1}","InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2",0,[12],[],Brc1ccc(cc1)n1c(=S)n2CCCCn2c1=S,[0]
C10979,KEGG,"{u'e-': 170, u'C': 13, u'Cl': 2, u'H': 11, u'O': 5, u'N': 1}","InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3",0,[11],[],CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1,[0]
C10980,KEGG,"{u'e-': 220, u'C': 23, u'F': 3, u'H': 22, u'Cl': 1, u'O': 2}","InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-",0,[22],[],Cc1c(COC(=O)C2C(/C=C(\Cl)/C(F)(F)F)C2(C)C)cccc1c1ccccc1,[0]
C10981,KEGG,"{u'e-': 146, u'C': 12, u'Cl': 2, u'H': 9, u'O': 3, u'N': 1}","InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3",0,[9],[],CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C,[0]
C10982,KEGG,"{u'e-': 224, u'C': 22, u'F': 1, u'H': 18, u'Cl': 2, u'O': 3, u'N': 1}","InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3",1,"[17, 18]",[10.31],CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)c(F)cc1,"[-1, 0]"
C10983,KEGG,"{u'e-': 232, u'C': 23, u'F': 3, u'H': 19, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-",1,"[18, 19]",[10.62],CC1(C)C(/C=C(\Cl)/C(F)(F)F)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C10984,KEGG,"{u'e-': 216, u'C': 22, u'Cl': 2, u'H': 19, u'O': 3, u'N': 1}","InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",1,"[18, 19]",[10.62],CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C10985,KEGG,"{u'e-': 252, u'C': 22, u'H': 19, u'O': 3, u'N': 1, u'Br': 2}","InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1",1,"[18, 19]",[10.62],CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C10986,KEGG,"{u'e-': 146, u'C': 13, u'Cl': 2, u'H': 11, u'O': 2, u'N': 1}","InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3",0,[11],[],CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1,[0]
C10987,KEGG,"{u'e-': 124, u'C': 10, u'Cl': 2, u'H': 7, u'O': 2, u'N': 1}","InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2",0,[7],[],Clc1cc(cc(Cl)c1)N1C(=O)CCC1=O,[0]
C10988,KEGG,"{u'e-': 220, u'C': 25, u'Cl': 1, u'H': 22, u'O': 3, u'N': 1}","InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3",1,"[21, 22]",[10.62],CC(C)C(C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1)c1ccc(Cl)cc1,"[-1, 0]"
C10989,KEGG,"{u'e-': 260, u'C': 26, u'F': 3, u'H': 22, u'Cl': 1, u'O': 3, u'N': 2}","InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3",2,"[20, 21, 22, 23]","[12.99, 10.62, 0.58]",CC(C)C(Nc1c(Cl)cc(cc1)C(F)(F)F)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-2, -1, 0, 1]"
C10990,KEGG,"{u'e-': 222, u'C': 21, u'F': 1, u'H': 23, u'Cl': 1, u'O': 5, u'N': 1}","InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3",0,"[23, 24]",[1.0],CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,"[0, 1]"
C10991,KEGG,"{u'e-': 182, u'H': 26, u'C': 22, u'O': 3}","InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3",0,[26],[],CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C,[0]
C10992,KEGG,"{u'e-': 212, u'C': 17, u'F': 7, u'H': 14, u'Cl': 1, u'O': 2}","InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-",0,[14],[],Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)/C(F)(F)F)C2(C)C)c(F)c1F,[0]
C10993,KEGG,"{u'e-': 180, u'C': 18, u'F': 1, u'H': 15, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3",0,"[15, 16]",[1.0],CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C,"[0, 1]"
C10994,KEGG,"{u'e-': 256, u'H': 25, u'C': 25, u'N': 4, u'F': 6}","InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+",0,"[25, 26, 27]","[6.92, 1.21]",CC1(C)CNC(=[NH+]C1)N=NC(=CCc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,"[1, 2, 3]"
C10995,KEGG,"{u'e-': 158, u'H': 25, u'C': 19, u'N': 3}","InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+",2,"[23, 24, 25]","[8.83, 8.22]",CN(C=[NH+]c1c(C)cc(C)cc1)C=[NH+]c1c(C)cc(C)cc1,"[0, 1, 2]"
C10996,KEGG,"{u'e-': 86, u'H': 11, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",0,"[11, 12, 13, 14]","[5.87, 4.41, 2.12]",CN(C)NC(=O)CCC(=O)[O-],"[-1, 0, 1, 2]"
C10997,KEGG,"{u'e-': 198, u'H': 44, u'C': 18, u'N': 7}","InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)",3,"[41, 42, 43, 44]","[12.56, 11.97, 10.67]",NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N,"[0, 1, 2, 3]"
C10998,KEGG,"{u'e-': 90, u'H': 11, u'C': 12, u'N': 1}","InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",0,"[11, 12]",[4.28],Nc1ccc(cc1)c1ccccc1,"[0, 1]"
C10999,KEGG,"{u'e-': 138, u'H': 12, u'C': 13, u'N': 2, u'Cl': 2}","InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2",0,"[12, 13, 14]","[3.1, 2.28]",Nc1c(Cl)cc(Cc2cc(Cl)c(N)cc2)cc1,"[0, 1, 2]"
C11000,KEGG,"{u'e-': 104, u'C': 6, u'Cl': 2, u'H': 4, u'O': 2, u'N': 2}","InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",0,[4],[],Nc1c(Cl)cc(cc1Cl)N(=O)=O,[0]
C11001,KEGG,"{u'e-': 82, u'H': 15, u'C': 10, u'N': 1}","InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3",0,"[15, 16]",[4.15],CCc1cccc(CC)c1N,"[0, 1]"
C11002,KEGG,"{u'e-': 184, u'C': 15, u'H': 24, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)",1,"[23, 24]",[9.76],CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"[-1, 0]"
C11003,KEGG,"{u'e-': 66, u'H': 11, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",0,"[11, 12]",[4.82],Cc1cc(C)c(N)cc1,"[0, 1]"
C11004,KEGG,"{u'e-': 66, u'H': 11, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",0,"[11, 12]",[4.31],Cc1cccc(C)c1N,"[0, 1]"
C11005,KEGG,"{u'e-': 112, u'H': 18, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",1,"[17, 18]",[13.79],CC(C)c1ccc(NC(=O)N(C)C)cc1,"[-1, 0]"
C11006,KEGG,"{u'e-': 94, u'H': 6, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",0,[6],[],Cc1c(cc(cc1)N(=O)=O)N(=O)=O,[0]
C11007,KEGG,"{u'e-': 128, u'C': 9, u'Cl': 2, u'H': 10, u'O': 2, u'N': 2}","InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0,[10],[],CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1,[0]
C11008,KEGG,"{u'e-': 94, u'H': 6, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3",0,[6],[],Cc1c(cccc1N(=O)=O)N(=O)=O,[0]
C11009,KEGG,"{u'e-': 146, u'C': 9, u'Cl': 1, u'H': 10, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0,[10],[],CON(C)C(=O)Nc1cc(Cl)c(Br)cc1,[0]
C11010,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'N': 1, u'F': 1}","InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",0,"[6, 7]",[2.43],Nc1ccccc1F,"[0, 1]"
C11011,KEGG,"{u'e-': 120, u'C': 10, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2}","InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)",0,[13],[],COc1c(Cl)cc(NC(=O)N(C)C)cc1,[0]
C11012,KEGG,"{u'e-': 174, u'C': 19, u'Cl': 1, u'H': 21, u'O': 1, u'N': 2}","InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)",0,[21],[],Clc1ccc(CN(C2CCCC2)C(=O)Nc2ccccc2)cc1,[0]
C11013,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'N': 1, u'F': 1}","InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",0,"[6, 7]",[3.22],Nc1cccc(F)c1,"[0, 1]"
C11014,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'N': 1, u'F': 1}","InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",0,"[6, 7]",[3.8],Nc1ccc(F)cc1,"[0, 1]"
C11015,KEGG,"{u'e-': 102, u'C': 7, u'H': 14, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",0,"[14, 15, 16, 17]","[3.75, 1.95, 1.0]",CNC(=O)O/N=C/C(C)(C)SC,"[0, 1, 2, 3]"
C11016,KEGG,"{u'e-': 90, u'H': 11, u'C': 12, u'N': 1}","InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",0,"[11, 12]",[0.78],N(c1ccccc1)c1ccccc1,"[0, 1]"
C11017,KEGG,"{u'e-': 166, u'H': 19, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+",0,[19],[],CO/N=C(/C(=O)OC)\c1ccccc1COc1ccccc1C,[0]
C11018,KEGG,"{u'e-': 164, u'C': 10, u'H': 12, u'O': 3, u'N': 3, u'P': 1, u'S': 2}","InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3",0,[12],[],COP(=S)(OC)SCn1nnc2ccccc2c1=O,[0]
C11019,KEGG,"{u'e-': 150, u'H': 19, u'C': 13, u'O': 4, u'N': 3}","InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3",1,"[18, 19]",[10.94],CCC(CC)Nc1c(cc(C)c(C)c1N(=O)=O)N(=O)=O,"[-1, 0]"
C11020,KEGG,"{u'e-': 120, u'H': 7, u'C': 9, u'O': 3, u'Cl': 2}","InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",0,"[7, 8]",[2.95],CC(Oc1c(Cl)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C11021,KEGG,"{u'e-': 176, u'H': 14, u'C': 16, u'O': 4, u'Cl': 2}","InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3",0,[14],[],COC(=O)C(C)Oc1ccc(Oc2c(Cl)cc(Cl)cc2)cc1,[0]
C11022,KEGG,"{u'e-': 176, u'C': 13, u'H': 21, u'O': 4, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)",1,"[20, 21]",[9.68],CCOP(=S)(NC(C)CC)Oc1c(ccc(C)c1)N(=O)=O,"[-1, 0]"
C11023,KEGG,"{u'e-': 176, u'C': 13, u'H': 21, u'O': 4, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)",1,"[20, 21]",[9.82],CCOP(=S)(NC(C)CC)Oc1cc(C)c(cc1)N(=O)=O,"[-1, 0]"
C11024,KEGG,"{u'e-': 188, u'C': 18, u'Cl': 1, u'H': 16, u'O': 5, u'N': 1}","InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3",0,[16],[],CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,[0]
C11025,KEGG,"{u'e-': 188, u'C': 14, u'Cl': 1, u'H': 16, u'O': 5, u'P': 1, u'S': 1}","InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3",0,[16],[],CCOP(=S)(OCC)Oc1cc2c(cc1)c(C)c(Cl)c(=O)o2,[0]
C11026,KEGG,"{u'e-': 376, u'C': 28, u'Cl': 2, u'H': 32, u'O': 10, u'P': 2, u'S': 2}","InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1",0,[32],[],CCOP(=S)(OCC)Oc1cc2c(cc1)[C@@]1(C)[C@](Cl)(C(=O)O2)[C@@]2(C)c3c(OC(=O)[C@]12Cl)cc(OP(=S)(OCC)OCC)cc3,[0]
C11027,KEGG,"{u'e-': 376, u'C': 28, u'Cl': 2, u'H': 32, u'O': 10, u'P': 2, u'S': 2}","InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27-,28+/m0/s1",0,[32],[],CCOP(=S)(OCC)Oc1cc2c(cc1)[C@@]1(C)[C@@](Cl)(C(=O)O2)[C@@]2(C)c3c(OC(=O)[C@@]12Cl)cc(OP(=S)(OCC)OCC)cc3,[0]
C11028,KEGG,"{u'e-': 190, u'C': 12, u'Cl': 1, u'H': 15, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3",0,[15],[],CCOP(=S)(OCC)SCn1c(=O)oc2c1ccc(Cl)c2,[0]
C11029,KEGG,"{u'e-': 200, u'C': 19, u'F': 3, u'H': 20, u'O': 4, u'N': 1}","InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3",0,"[20, 21]",[0.8],CCCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2)C(F)(F)F)cc1,"[0, 1]"
C11030,KEGG,"{u'e-': 156, u'C': 12, u'H': 15, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3",0,"[15, 16]",[0.21],CCOP(=S)(OCC)Oc1nc2ccccc2nc1,"[0, 1]"
C11031,KEGG,"{u'e-': 192, u'C': 16, u'F': 3, u'H': 13, u'Cl': 1, u'O': 4, u'N': 1}","InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3",0,[13],[],COC(=O)C(C)Oc1ccc(Oc2c(Cl)cc(cn2)C(F)(F)F)cc1,[0]
C11032,KEGG,"{u'e-': 128, u'C': 7, u'Cl': 3, u'H': 3, u'O': 3, u'N': 1}","InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)",0,"[3, 4]",[2.28],[O-]C(=O)COc1c(Cl)cc(Cl)c(Cl)n1,"[-1, 0]"
C11033,KEGG,"{u'e-': 58, u'C': 1, u'H': 5, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",1,"[4, 5, 6]","[9.94, 6.97]",[NH3+]CP(=O)([O-])[O-],"[-2, -1, 0]"
C11034,KEGG,"{u'e-': 192, u'C': 21, u'Cl': 1, u'H': 18, u'O': 3, u'N': 1}","InChI=1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2",0,"[18, 19]",[1.22],Clc1ccc(COc2ccc(cc2)N2C(=O)C3=C(CCCC3)C2=O)cc1,"[0, 1]"
C11035,KEGG,"{u'e-': 184, u'C': 19, u'F': 1, u'H': 15, u'O': 4, u'N': 2}","InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2",0,"[15, 16]",[1.03],Fc1cc2c(cc1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2,"[0, 1]"
C11036,KEGG,"{u'e-': 76, u'H': 5, u'C': 6, u'Br': 1}",InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,0,[5],[],Brc1ccccc1,[0]
C11037,KEGG,"{u'e-': 130, u'C': 8, u'N': 2, u'Cl': 4}",InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14,0,[0],[],Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,[0]
C11038,KEGG,"{u'e-': 216, u'C': 10, u'H': 15, u'O': 11, u'N': 3, u'P': 2}","InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[13.96, 7.44, 5.94, 3.25, 2.29, 1.63]",Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O1,"[-4, -3, -2, -1, 0, 1, 2]"
C11039,KEGG,"{u'e-': 256, u'C': 10, u'H': 15, u'O': 14, u'N': 3, u'P': 3}","InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1",2,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.99, 7.44, 5.94, 3.33, 2.66, 2.05, 0.87]",Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C11040,KEGG,"{u'e-': 86, u'H': 3, u'C': 7, u'N': 1, u'Cl': 2}",InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,0,[3],[],Clc1cccc(Cl)c1C#N,[0]
C11041,KEGG,"{u'e-': 104, u'C': 7, u'Cl': 2, u'H': 5, u'N': 1, u'S': 1}","InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",0,"[5, 6]",[5.2],NC(=S)c1c(Cl)cccc1Cl,"[0, 1]"
C11042,KEGG,"{u'e-': 138, u'C': 6, u'Cl': 6}",InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,0,[0],[],Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[0]
C11043,KEGG,"{u'e-': 178, u'H': 15, u'C': 16, u'O': 2, u'Cl': 3}","InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",0,[15],[],COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl,[0]
C11044,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}",InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,0,[5],[],Clc1cc(Cl)c(Oc2c(Cl)cc(Cl)c(Cl)c2)cc1,[0]
C11045,KEGG,"{u'e-': 156, u'H': 18, u'C': 14, u'O': 5, u'N': 2}","InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)",1,"[17, 18, 19, 20]","[9.7, 4.14, 3.14]",COC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])CC(=O)[O-],"[-1, 0, 1, 2]"
C11047,KEGG,"{u'e-': 382, u'H': 44, u'C': 35, u'O': 16}","InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1",3,"[41, 42, 43, 44]","[12.66, 12.04, 9.43]",COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)OC(=O)C)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13,"[-3, -2, -1, 0]"
C11048,KEGG,"{u'e-': 100, u'C': 10, u'H': 9, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3",1,"[8, 9]",[11.84],CSc1c(C=O)c2ccccc2[nH]1,"[-1, 0]"
C11049,KEGG,"{u'e-': 264, u'H': 48, u'C': 28, u'O': 6}","InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1",1,"[47, 48]",[13.45],CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C11050,KEGG,"{u'e-': 272, u'H': 48, u'C': 28, u'O': 7}","InChI=1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1",1,"[47, 48]",[13.41],C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C11051,KEGG,"{u'e-': 272, u'H': 48, u'C': 28, u'O': 7}","InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1",1,"[47, 48]",[13.45],CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C11052,KEGG,"{u'e-': 100, u'H': 10, u'C': 11, u'O': 3}","InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3",0,[10],[],CCOc1cc2c(ccc(=O)o2)cc1,[0]
C11053,KEGG,"{u'e-': 192, u'H': 26, u'C': 21, u'O': 5}","InChI=1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1",0,[26],[],CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1cc(OC)c(OC)cc1,[0]
C11054,KEGG,"{u'e-': 398, u'H': 66, u'C': 41, u'O': 10, u'N': 1}","InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1",1,"[65, 66]",[8.56],CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC,"[0, 1]"
C11055,KEGG,"{u'e-': 390, u'H': 64, u'C': 40, u'O': 10, u'N': 1}","InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1",1,"[63, 64]",[9.89],CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC,"[0, 1]"
C11056,KEGG,"{u'e-': 406, u'H': 68, u'C': 42, u'O': 10, u'N': 1}","InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1",1,"[67, 68]",[8.56],CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC,"[0, 1]"
C11057,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,0,[6],[],Clc1c(Cl)cc(cc1)c1cc(Cl)c(Cl)cc1,[0]
C11058,KEGG,"{u'e-': 160, u'H': 4, u'C': 12, u'O': 2, u'Cl': 4}",InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H,0,[4],[],Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl,[0]
C11059,KEGG,"{u'e-': 160, u'H': 4, u'C': 12, u'O': 2, u'Cl': 4}",InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H,0,[4],[],Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1,[0]
C11060,KEGG,"{u'e-': 142, u'H': 19, u'C': 15, u'O': 4}","InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1",1,"[18, 19, 20]","[13.4, 4.74]",CC(=CC(=O)[O-])C=C[C@]1(O)C(=CC(=O)CC1(C)C)C,"[-2, -1, 0]"
C11061,KEGG,"{u'e-': 256, u'H': 35, u'C': 26, u'O': 8}","InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1",2,"[33, 34, 35, 36]","[13.27, 12.21, 3.39]",C/C(=C\C=C\C(=CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C)/C=C/C1=C(C)CCCC1(C)C,"[-3, -2, -1, 0]"
C11062,KEGG,"{u'e-': 446, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCO,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11063,KEGG,"{u'e-': 160, u'C': 12, u'Cl': 3, u'H': 6, u'O': 3, u'N': 1}",InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H,0,[6],[],Clc1cc(Cl)c(Oc2ccc(cc2)N(=O)=O)c(Cl)c1,[0]
C11064,KEGG,"{u'e-': 166, u'C': 13, u'F': 3, u'H': 7, u'O': 5, u'N': 2}","InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H",0,[7],[],FC(F)(F)c1cc(c(Oc2ccc(cc2)N(=O)=O)cc1)N(=O)=O,[0]
C11065,KEGG,"{u'e-': 145, u'C': 12, u'Cl': 2, u'H': 8, u'O': 3, u'N': 1}","InChI=1S/C12H8Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7,16H",1,"[7, 8]",[13.07],[O]N(O)c1ccc(Oc2c(Cl)cc(Cl)cc2)cc1,"[-1, 0]"
C11066,KEGG,"{u'e-': 174, u'C': 14, u'Cl': 2, u'H': 9, u'O': 5, u'N': 1}","InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3",0,[9],[],COC(=O)c1c(ccc(Oc2c(Cl)cc(Cl)cc2)c1)N(=O)=O,[0]
C11067,KEGG,"{u'e-': 190, u'C': 14, u'Cl': 3, u'H': 8, u'O': 5, u'N': 1}","InChI=1S/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3",0,[8],[],COC(=O)c1c(ccc(Oc2c(Cl)cc(Cl)cc2Cl)c1)N(=O)=O,[0]
C11068,KEGG,"{u'e-': 182, u'C': 15, u'Cl': 2, u'H': 11, u'O': 5, u'N': 1}","InChI=1S/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3",0,[11],[],CCOC(=O)c1c(ccc(Oc2c(Cl)cc(Cl)cc2)c1)N(=O)=O,[0]
C11069,KEGG,"{u'e-': 166, u'C': 14, u'F': 1, u'H': 9, u'Cl': 1, u'O': 5, u'N': 1}","InChI=1S/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3",0,[9],[],COC(=O)c1c(ccc(Oc2c(Cl)cc(F)cc2)c1)N(=O)=O,[0]
C11070,KEGG,"{u'e-': 182, u'C': 14, u'F': 1, u'H': 8, u'Cl': 2, u'O': 5, u'N': 1}","InChI=1S/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3",0,[8],[],COC(=O)c1c(ccc(Oc2c(Cl)cc(Cl)cc2F)c1)N(=O)=O,[0]
C11071,KEGG,"{u'e-': 112, u'H': 16, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)",0,"[16, 17, 18, 19]","[5.54, 3.91, 2.35]",CNC(=O)Oc1cc(C)c(cc1)N(C)C,"[0, 1, 2, 3]"
C11072,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'S': 1, u'O': 2}","InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)",0,"[9, 10]",[4.59],[O-]C(=O)CC1CCCS1,"[-1, 0]"
C11073,KEGG,"{u'e-': 220, u'C': 20, u'H': 30, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3",0,"[30, 31]",[4.12],CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,"[0, 1]"
C11074,KEGG,"{u'e-': 70, u'H': 7, u'C': 5, u'S': 1, u'O': 2}","InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)",0,"[7, 8]",[4.26],[O-]C(=O)C1CCCS1,"[-1, 0]"
C11075,KEGG,"{u'e-': 126, u'H': 16, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1",1,"[15, 16, 17]","[12.33, 3.62]",CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1,"[-1, 0, 1]"
C11076,KEGG,"{u'e-': 144, u'H': 32, u'C': 16, u'S': 1}","InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-16/h16H,2-15H2,1H3",0,[32],[],CCCCCCCCCCCCC1CCCS1,[0]
C11077,KEGG,"{u'e-': 144, u'H': 21, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)",0,"[21, 22]",[3.71],CCOc1c(OCC)cc(NC(=O)OC(C)C)cc1,"[0, 1]"
C11078,KEGG,"{u'e-': 160, u'H': 19, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)",0,"[19, 20, 21]","[3.76, 1.39]",CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,"[0, 1, 2]"
C11079,KEGG,"{u'e-': 128, u'H': 18, u'C': 11, u'O': 2, u'N': 4}",InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3,0,"[18, 19]",[4.99],CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,"[0, 1]"
C11080,KEGG,"{u'e-': 126, u'C': 7, u'H': 16, u'O': 2, u'N': 3, u'S': 2}","InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)",3,"[13, 14, 15, 16]","[12.51, 12.03, 8.92]",C[NH+](C)C(CSC(=O)N)CSC(=O)N,"[-2, -1, 0, 1]"
C11081,KEGG,"{u'e-': 104, u'C': 9, u'H': 19, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",0,[19],[],CCCN(CCC)C(=O)SCC,[0]
C11082,KEGG,"{u'e-': 136, u'H': 30, u'C': 15, u'S': 1}","InChI=1S/C15H30S/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h15H,2-14H2,1H3",0,[30],[],CCCCCCCCCCCC1CCCS1,[0]
C11083,KEGG,{},,0,[0],[],,[0]
C11084,KEGG,"{u'e-': 136, u'C': 13, u'H': 19, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3",0,[19],[],CN(C)C(=O)SCCCCOc1ccccc1,[0]
C11085,KEGG,"{u'e-': 144, u'C': 13, u'H': 19, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3",0,[19],[],CN(C)C(=O)S(=O)CCCCOc1ccccc1,[0]
C11086,KEGG,"{u'e-': 102, u'C': 9, u'H': 17, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",0,[17],[],CCSC(=O)N1CCCCCC1,[0]
C11087,KEGG,"{u'e-': 136, u'C': 12, u'Cl': 1, u'H': 16, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3",0,[16],[],CCN(CC)C(=O)SCc1ccccc1Cl,[0]
C11088,KEGG,"{u'e-': 86, u'H': 4, u'C': 2, u'Br': 2}",InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2,0,[4],[],BrCCBr,[0]
C11089,KEGG,"{u'e-': 46, u'C': 2, u'Cl': 2}",InChI=1S/C2Cl2/c3-1-2-4,0,[0],[],ClC#CCl,[0]
C11090,KEGG,"{u'e-': 202, u'C': 9, u'Cl': 6, u'H': 6, u'O': 3, u'S': 1}","InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",0,[6],[],ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl,[0]
C11091,KEGG,"{u'e-': 126, u'C': 4, u'Cl': 6}",InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10,0,[0],[],ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,[0]
C11092,KEGG,"{u'e-': 47, u'H': 11, u'C': 6}","InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1",0,[11],[],[CH]1CCCCC1,[0]
C11093,KEGG,"{u'e-': 47, u'H': 11, u'C': 6}","InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1",0,[11],[],[CH]1CCCCC1,[0]
C11094,KEGG,"{u'e-': 210, u'C': 15, u'F': 3, u'H': 14, u'Cl': 2, u'O': 3, u'N': 3}","InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3",0,[14],[],CCOC(=O)C(Cl)Cc1cc(n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,[0]
C11095,KEGG,"{u'e-': 126, u'C': 12, u'Cl': 1, u'H': 14, u'O': 2, u'N': 1}","InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3",0,[14],[],CC1(C)CON(Cc2ccccc2Cl)C1=O,[0]
C11096,KEGG,"{u'e-': 162, u'C': 18, u'Cl': 1, u'H': 15, u'O': 1, u'N': 2}","InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2",0,"[15, 16]",[6.43],Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1,"[0, 1]"
C11097,KEGG,"{u'e-': 196, u'C': 12, u'F': 2, u'H': 14, u'Cl': 1, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3",1,"[13, 14]",[7.73],CCS(=O)(=O)Nc1cc(n2nnn(CCCF)c2=O)c(F)cc1Cl,"[-1, 0]"
C11098,KEGG,"{u'e-': 224, u'H': 27, u'C': 24, u'O': 4, u'N': 3}","InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+",0,"[27, 28, 29]","[2.56, 1.67]",Cn1nc(C)c(/C=N/OCc2ccc(cc2)C(=O)OC(C)(C)C)c1Oc1ccccc1,"[0, 1, 2]"
C11099,KEGG,"{u'e-': 216, u'C': 12, u'F': 6, u'H': 4, u'Cl': 2, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",0,"[4, 5]",[0.24],Nc1c(c(nn1c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"[0, 1]"
C11100,KEGG,"{u'e-': 158, u'C': 12, u'F': 3, u'H': 10, u'Cl': 2, u'O': 1, u'N': 1}","InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2",0,[10],[],FC(F)(F)c1cc(ccc1)N1CC(CCl)C(Cl)C1=O,[0]
C11101,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2",1,"[5, 6]",[13.65],OCc1ccc(o1)C=O,"[-1, 0]"
C11102,KEGG,"{u'e-': 138, u'H': 15, u'C': 10, u'O': 7, u'N': 1}","InChI=1S/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3/t5-,7-,8+,9-,10-/m1/s1",2,"[13, 14, 15]","[13.2, 12.2]",Cc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1,"[-2, -1, 0]"
C11103,KEGG,"{u'e-': 52, u'H': 4, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)",0,"[4, 5]",[6.31],Cc1cc(=O)[n-]o1,"[-1, 0]"
C11104,KEGG,"{u'e-': 138, u'H': 15, u'C': 10, u'O': 7, u'N': 1}","InChI=1S/C10H15NO7/c1-4-2-6(13)11(18-4)10-9(16)8(15)7(14)5(3-12)17-10/h2,5,7-10,12,14-16H,3H2,1H3/t5-,7-,8+,9?,10+/m1/s1",2,"[13, 14, 15]","[13.3, 12.4]",Cc1cc(=O)n(o1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O,"[-2, -1, 0]"
C11105,KEGG,"{u'e-': 92, u'C': 4, u'H': 4, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)",0,[4],[],Cc1cc(OS(=O)(=O)[O-])no1,[-1]
C11106,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)",1,"[6, 7]",[13.01],CC(=O)CC(=O)N,"[-1, 0]"
C11107,KEGG,"{u'e-': 144, u'H': 12, u'C': 10, u'O': 8, u'N': 1}","InChI=1S/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/t5-,6-,7+,8-,10-/m0/s1",2,"[10, 11, 12, 13]","[13.27, 12.21, 3.31]",Cc1cc(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])no1,"[-3, -2, -1, 0]"
C11108,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)",2,"[7, 8, 9]","[13.7, 12.41]",CC(O)C(O)C(=O)N,"[-2, -1, 0]"
C11109,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)",1,"[8, 9]",[13.36],CC(O)CC(=O)N,"[-1, 0]"
C11110,KEGG,"{u'e-': 132, u'C': 9, u'Cl': 1, u'H': 10, u'O': 2, u'N': 5}","InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",1,"[9, 10, 11]","[9.39, 5.28]",Clc1ncc(CN2CCN=C2NN(=O)=O)cc1,"[-1, 0, 1]"
C11111,KEGG,"{u'e-': 154, u'H': 18, u'C': 12, u'S': 2, u'O': 4}","InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3",0,[18],[],CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C,[0]
C11112,KEGG,"{u'e-': 162, u'H': 18, u'C': 12, u'S': 2, u'O': 5}","InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3",0,[18],[],CC(C)OC(=O)C(=C1SCCS1=O)C(=O)OC(C)C,[0]
C11113,KEGG,"{u'e-': 140, u'H': 21, u'C': 15, u'S': 1, u'N': 2}","InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3",1,"[20, 21]",[8.9],C[NH+](C)CCN(Cc1cccs1)c1ccccc1,"[0, 1]"
C11114,KEGG,"{u'e-': 140, u'H': 20, u'C': 14, u'S': 1, u'N': 3}","InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3",1,"[19, 20, 21]","[8.76, 5.31]",C[NH+](C)CCN(Cc1cccs1)c1ccccn1,"[0, 1, 2]"
C11115,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",0,[6],[],Cc1ccc(o1)C=O,[0]
C11116,KEGG,"{u'e-': 66, u'H': 3, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)",0,"[3, 4]",[5.36],CN1C(=O)N=C([O-])C1=O,"[-1, 0]"
C11117,KEGG,"{u'e-': 76, u'H': 5, u'C': 4, u'O': 4, u'N': 2}","InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)",1,"[4, 5, 6, 7, 8]","[7.42, 3.82, 2.59, 1.21]",CNC(=O)NC(=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C11118,KEGG,"{u'e-': 54, u'H': 9, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",0,[9],[],CN1CCCC1=O,[0]
C11119,KEGG,"{u'e-': 62, u'C': 3, u'H': 6, u'O': 1, u'N': 2, u'S': 1}",InChI=1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2,0,"[6, 7]",[2.92],O=NN1CCSC1,"[0, 1]"
C11120,KEGG,"{u'e-': 98, u'H': 17, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)",1,"[16, 17]",[7.11],C1CC1C(NC1=[NH+]CCO1)C1CC1,"[0, 1]"
C11121,KEGG,"{u'e-': 178, u'C': 15, u'Cl': 2, u'H': 17, u'O': 2, u'N': 3}","InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",0,"[17, 18]",[2.24],CCCC1COC(Cn2cncn2)(O1)c1c(Cl)cc(Cl)cc1,"[0, 1]"
C11122,KEGG,"{u'e-': 146, u'C': 12, u'Cl': 2, u'H': 9, u'O': 2, u'N': 2}","InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3",0,"[9, 10, 11]","[4.62, 2.34]",Cn1[n-]c(C)c(C(=O)c2c(Cl)cc(Cl)cc2)c1=O,"[-1, 0, 1]"
C11123,KEGG,"{u'e-': 226, u'C': 19, u'Cl': 2, u'H': 16, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3",0,"[16, 17]",[1.47],Cn1nc(C)c(C(=O)c2c(Cl)cc(Cl)cc2)c1OS(=O)(=O)c1ccc(C)cc1,"[0, 1]"
C11124,KEGG,"{u'e-': 166, u'H': 36, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3",1,"[35, 36]",[9.34],CCC[NH+](CC)CC1COC2(CCC(CC2)C(C)(C)C)O1,"[0, 1]"
C11125,KEGG,"{u'e-': 196, u'C': 11, u'F': 2, u'H': 10, u'Cl': 2, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3",1,"[9, 10]",[7.32],Cc1nn(c(=O)n1C(F)F)c1c(Cl)cc(Cl)c(NS(=O)(=O)C)c1,"[-1, 0]"
C11126,KEGG,"{u'e-': 178, u'C': 18, u'Cl': 1, u'H': 24, u'O': 1, u'N': 3}","InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)",1,"[23, 24, 25]","[13.37, 1.13]",CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl,"[-1, 0, 1]"
C11127,KEGG,"{u'e-': 156, u'C': 14, u'Cl': 1, u'H': 18, u'O': 2, u'N': 3}","InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3",1,"[17, 18, 19]","[13.18, 1.97]",CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,"[-1, 0, 1]"
C11128,KEGG,"{u'e-': 208, u'C': 10, u'Cl': 1, u'H': 4, u'O': 1, u'N': 2, u'Br': 3}",InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H,0,[4],[],Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br,[0]
C11129,KEGG,"{u'e-': 76, u'H': 5, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)",1,"[4, 5]",[8.93],O=C1Nc2ccccc2C1=O,"[-1, 0]"
C11130,KEGG,"{u'e-': 78, u'H': 7, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)",1,"[6, 7, 8]","[13.56, 2.83]",OC1C(=O)Nc2ccccc12,"[-1, 0, 1]"
C11131,KEGG,"{u'e-': 256, u'H': 33, u'C': 25, u'O': 9}","InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1",2,"[31, 32, 33, 34]","[13.27, 12.22, 3.19]",COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2c1,"[-3, -2, -1, 0]"
C11132,KEGG,"{u'e-': 254, u'H': 31, u'C': 25, u'O': 9}","InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1",2,"[29, 30, 31, 32]","[13.27, 12.22, 3.19]",COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2c1,"[-3, -2, -1, 0]"
C11133,KEGG,"{u'e-': 238, u'H': 29, u'C': 24, u'O': 8}","InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1",2,"[27, 28, 29, 30]","[13.27, 12.22, 3.3]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c4)[C@@H]1CCC2=O,"[-3, -2, -1, 0]"
C11134,KEGG,"{u'e-': 250, u'H': 35, u'C': 25, u'O': 8}","InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17?,18-,19-,20+,21-,23?,24-,25-/m0/s1",2,"[33, 34, 35, 36]","[13.28, 12.23, 3.63]",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C11135,KEGG,"{u'e-': 252, u'H': 37, u'C': 25, u'O': 8}","InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13?,14-,15-,16-,18-,19-,20+,21-,23?,24-,25-/m0/s1",2,"[35, 36, 37, 38]","[13.28, 12.23, 3.47]",C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(CC[C@]34C)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])[C@@H]1CCC2=O,"[-3, -2, -1, 0]"
C11136,KEGG,"{u'e-': 252, u'H': 37, u'C': 25, u'O': 8}","InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13?,14+,15+,16+,18+,19+,20-,21+,23?,24+,25+/m1/s1",2,"[35, 36, 37, 38]","[13.28, 12.23, 3.47]",C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(CC[C@]34C)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])[C@@H]1CCC2=O,"[-3, -2, -1, 0]"
C11141,KEGG,"{u'e-': 316, u'H': 40, u'C': 36, u'O': 6, u'N': 2}","InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1",4,"[36, 37, 38, 39, 40]","[9.38, 8.75, 8.19, 7.31]",COc1c(O)c2c3[C@H](Cc4cc(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(O2)cc67)cc5)c(O)cc4)[NH+](C)CCc3c1,"[-2, -1, 0, 1, 2]"
C11142,KEGG,"{u'e-': 50, u'H': 6, u'C': 2, u'S': 1, u'O': 2}","InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3",0,[6],[],CS(=O)(=O)C,[0]
C11143,KEGG,"{u'e-': 42, u'H': 6, u'C': 2, u'S': 1, u'O': 1}",InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,0,[6],[],CS(=O)C,[0]
C11144,KEGG,"{u'e-': 26, u'H': 6, u'C': 2, u'O': 1}",InChI=1S/C2H6O/c1-3-2/h1-2H3,0,[6],[],COC,[0]
C11145,KEGG,"{u'e-': 50, u'H': 3, u'C': 1, u'S': 1, u'O': 3}","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",0,[3],[],CS(=O)(=O)[O-],[-1]
C11146,KEGG,"{u'e-': 10, u'H': 4, u'C': 1}",InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1,0,[4],[],C,[0]
C11147,KEGG,"{u'e-': 18, u'H': 3, u'C': 1, u'F': 1}",InChI=1S/CH3F/c1-2/h1H3,0,[3],[],CF,[0]
C11148,KEGG,"{u'e-': 72, u'H': 1, u'C': 2, u'O': 1, u'Cl': 3}","InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H",0,[1],[],ClC1OC1(Cl)Cl,[0]
C11149,KEGG,"{u'e-': 64, u'H': 1, u'C': 2, u'O': 2, u'Cl': 2}","InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",0,"[1, 2]",[2.3],[O-]C(=O)C(Cl)Cl,"[-1, 0]"
C11150,KEGG,"{u'e-': 80, u'C': 2, u'O': 2, u'Cl': 3}","InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",0,"[0, 1]",[1.72],[O-]C(=O)C(Cl)(Cl)Cl,"[-1, 0]"
C11151,KEGG,"{u'e-': 41, u'H': 5, u'C': 6}","InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1",0,[5],[],[c]1ccccc1,[0]
C11152,KEGG,"{u'e-': 178, u'H': 20, u'C': 24, u'P': 1}","InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1",0,[20],[],c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,[1]
C11153,KEGG,"{u'e-': 344, u'H': 32, u'C': 32, u'S': 1, u'O': 13}","InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21-,23-,24+,26-,27?,28-,29-,31?,32-/m1/s1",3,"[29, 30, 31, 32]","[13.89, 12.28, 9.33]",COc1cc(cc(OC)c1O)[C@H]1[C@@H]2C(COC2=O)[C@H](O[C@H]2O[C@@H]3COC(O[C@H]3[C@H](O)C2O)c2cccs2)c2cc3c(OCO3)cc12,"[-3, -2, -1, 0]"
C11154,KEGG,"{u'e-': 196, u'H': 24, u'C': 19, u'O': 3, u'N': 5}","InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)",2,"[22, 23, 24, 25, 26]","[11.55, 9.2, 5.35, 3.87]",COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC,"[-1, 0, 1, 2, 3]"
C11155,KEGG,"{u'e-': 112, u'H': 12, u'C': 10, u'O': 5}","InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3",3,"[9, 10, 11, 12]","[13.77, 11.29, 8.11]",CCCOC(=O)c1cc(O)c(O)c(O)c1,"[-3, -2, -1, 0]"
C11156,KEGG,"{u'e-': 154, u'C': 14, u'Cl': 1, u'H': 16, u'O': 2, u'N': 3}","InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3",0,"[16, 17]",[1.93],CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,"[0, 1]"
C11158,KEGG,"{u'e-': 222, u'H': 24, u'C': 23, u'O': 5, u'N': 3}","InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1",3,"[21, 22, 23, 24, 25]","[11.72, 9.83, 8.0, 1.74]",CC[C@@]1(O)C(=O)OCc2c1cc1n(Cc3cc4c(C[NH+](C)C)c(O)ccc4nc13)c2=O,"[-2, -1, 0, 1, 2]"
C11159,KEGG,"{u'e-': 138, u'H': 4, u'C': 6, u'S': 2, u'O': 8}","InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2",2,"[2, 3, 4]","[13.22, 8.66]",Oc1c(O)c(cc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-4, -3, -2]"
C11160,KEGG,"{u'e-': 126, u'H': 12, u'C': 6, u'S': 4, u'N': 2}",InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,0,[12],[],CN(C)C(=S)SSC(=S)N(C)C,[0]
C11161,KEGG,"{u'e-': 166, u'H': 20, u'C': 21, u'N': 3}","InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H",1,"[19, 20, 21]","[11.85, 3.51]",CCn1c2cc(=[NH2+])ccc2c2ccc(N)cc2c1c1ccccc1,"[0, 1, 2]"
C11162,KEGG,"{u'e-': 258, u'H': 21, u'C': 26, u'O': 10}","InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/t23-,25-/m1/s1",2,"[19, 20, 21, 22]","[9.92, 8.17, 6.58]",COc1c(O)ccc(c1)[C@H]1Oc2cc(cc(OC)c2O[C@@H]1CO)c1cc(O)c2c([O-])cc(=O)cc2o1,"[-3, -2, -1, 0]"
C11163,KEGG,"{u'e-': 154, u'H': 16, u'C': 18, u'O': 2, u'N': 2}","InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)",0,"[16, 17, 18]","[5.98, 4.47]",COc1ccccc1NC(=O)Nc1cc2ccccc2cc1,"[0, 1, 2]"
C11164,KEGG,"{u'e-': 104, u'H': 5, u'C': 9, u'N': 4, u'Cl': 1}","InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H",1,"[4, 5]",[10.6],Clc1cc(NN=C(C#N)C#N)ccc1,"[-1, 0]"
C11165,KEGG,"{u'e-': 112, u'H': 13, u'C': 11, u'S': 1, u'O': 2}","InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1",0,"[13, 14]",[6.82],C/C(=C\[C@@]1(C)SC(=O)C(=C1[O-])C)/C=C,"[-1, 0]"
C11166,KEGG,"{u'e-': 146, u'H': 25, u'C': 12, u'S': 1, u'O': 4}","InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1",0,[25],[],CCCCCCCCCCCCOS(=O)(=O)[O-],[-1]
C11168,KEGG,"{u'e-': 172, u'H': 28, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3",1,"[27, 28]",[7.41],COc1c(OC)cc2C3CC(=O)C(CC(C)C)C[NH+]3CCc2c1,"[0, 1]"
C11169,KEGG,"{u'e-': 132, u'C': 9, u'H': 8, u'O': 2, u'N': 3, u'S': 2}","InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",0,"[8, 9, 10, 11]","[6.93, 2.04, 0.35]",Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1,"[-1, 0, 1, 2]"
C11170,KEGG,"{u'e-': 216, u'C': 16, u'H': 16, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1",0,"[16, 17, 18]","[3.61, 2.91]",CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0]"
C11171,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1",0,"[39, 40]",[4.65],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C11172,KEGG,"{u'e-': 106, u'H': 12, u'C': 7, u'N': 5, u'Cl': 1}","InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",2,"[10, 11, 12, 13, 14]","[13.11, 7.64, 6.44, 3.47]",CCNc1nc(NCC)nc(Cl)n1,"[-2, -1, 0, 1, 2]"
C11173,KEGG,"{u'e-': 206, u'H': 20, u'C': 22, u'O': 5, u'N': 2}","InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1",2,"[18, 19, 20, 21]","[11.71, 9.66, 3.92]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(O)cc12,"[-2, -1, 0, 1]"
C11174,KEGG,"{u'e-': 376, u'H': 7, u'C': 6, u'O': 27, u'P': 7}","InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.44, 6.0, 5.64, 5.21, 1.38, 0.94, 0.58, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-12, -11, -10, -9, -8, -7, -6, -5, -4]"
C11175,KEGG,"{u'e-': 246, u'C': 16, u'H': 18, u'O': 10, u'N': 5, u'S': 1}","InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1",1,"[17, 18, 19, 20, 21, 22, 23]","[9.54, 4.94, 3.44, 2.62, 1.56, 0.62]",[NH3+][C@@H](CCC(=O)N[C@@H](CSc1c(cc(cc1)N(=O)=O)N(=O)=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11177,KEGG,"{u'e-': 236, u'H': 31, u'C': 28, u'O': 3, u'N': 2}","InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1",0,"[31, 32, 33]","[2.34, 1.58]",CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(c3ccccc3C(=O)OCC)c2cc1C,"[1, 2, 3]"
C11178,KEGG,"{u'e-': 118, u'H': 6, u'C': 12, u'O': 4, u'N': 1}","InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H",0,"[6, 7, 8, 9]","[5.85, 2.15, 0.15]",[O-]c1cc2c(cc1)n(=O)c1ccc(=O)cc1o2,"[-1, 0, 1, 2]"
C11179,KEGG,"{u'e-': 142, u'H': 19, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1",0,"[19, 20, 21]","[1.39, 0.44]",CN(C)c1cc2[o+]c3cc(ccc3cc2cc1)N(C)C,"[1, 2, 3]"
C11180,KEGG,"{u'e-': 106, u'H': 13, u'C': 12, u'N': 3}","InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)",1,"[12, 13, 14]","[13.67, 3.96]",Cc1cc(C)nc(Nc2ccccc2)n1,"[-1, 0, 1]"
C11181,KEGG,"{u'e-': 110, u'H': 12, u'C': 13, u'N': 3}","InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",1,"[11, 12, 13, 14]","[8.32, 1.71, 0.56]",Nc1cc2[nH+]c3cc(N)ccc3cc2cc1,"[0, 1, 2, 3]"
C11182,KEGG,"{u'e-': 194, u'C': 15, u'Cl': 3, u'H': 16, u'O': 2, u'N': 3}","InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3",0,"[16, 17]",[2.75],CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,"[0, 1]"
C11184,KEGG,"{u'e-': 150, u'C': 8, u'H': 11, u'O': 5, u'N': 5, u'P': 1}","InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)",1,"[10, 11, 12, 13, 14, 15]","[8.03, 6.23, 5.14, 1.4, 0.39]",Nc1nc2c(ncn2CCOCP(=O)(O)[O-])c(=O)[nH]1,"[-2, -1, 0, 1, 2, 3]"
C11185,KEGG,"{u'e-': 162, u'C': 17, u'F': 1, u'H': 12, u'Cl': 1, u'O': 1, u'N': 2}","InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H",1,"[11, 12, 13]","[12.13, 1.04]",OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,"[-1, 0, 1]"
C11186,KEGG,"{u'e-': 400, u'H': 64, u'C': 40, u'O': 12}","InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-",0,[64],[],C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1,[0]
C11188,KEGG,"{u'e-': 144, u'C': 12, u'Cl': 2, u'H': 16, u'O': 1, u'N': 2}","InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)",0,[16],[],CCCCN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,[0]
C11189,KEGG,"{u'e-': 240, u'H': 29, u'C': 27, u'O': 1, u'N': 6}","InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)",3,"[26, 27, 28, 29, 30, 31]","[12.13, 11.24, 7.87, 5.77, 4.84]",CCOc1ccc(cc1)c1nc2cc(ccc2[nH]1)c1nc2cc(ccc2[nH]1)N1CC[NH+](C)CC1,"[-2, -1, 0, 1, 2, 3]"
C11190,KEGG,"{u'e-': 180, u'H': 17, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1",0,"[17, 18]",[0.73],COC(=O)c1ccccc1c1c2ccc(N)cc2[o+]c2cc(N)ccc12,"[1, 2]"
C11191,KEGG,"{u'e-': 228, u'C': 23, u'F': 3, u'H': 26, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-",1,"[25, 26, 27]","[8.43, 2.93]",OCCN1CC[NH+](CC/C=C\2/c3ccccc3Sc3c2cc(cc3)C(F)(F)F)CC1,"[0, 1, 2]"
C11193,KEGG,"{u'e-': 140, u'H': 22, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1",1,"[21, 22]",[9.67],CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12,"[0, 1]"
C11194,KEGG,"{u'e-': 250, u'H': 36, u'C': 26, u'O': 4, u'N': 4}","InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2",0,[36],[],CC1COCC(C)N1C(=O)C[n+]1ccc(cc1)c1cc[n+](CC(=O)N2C(C)COCC2C)cc1,[2]
C11195,KEGG,"{u'e-': 236, u'H': 30, u'C': 22, u'O': 6, u'N': 4}","InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2",4,"[26, 27, 28, 29, 30, 31]","[10.28, 9.22, 8.73, 8.21, 1.97]",OCC[NH2+]CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[NH2+]CCO)cc1,"[-2, -1, 0, 1, 2, 3]"
C11196,KEGG,"{u'e-': 86, u'C': 5, u'H': 10, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+",0,"[10, 11, 12]","[3.48, 1.33]",CNC(=O)ON=C(C)SC,"[0, 1, 2]"
C11198,KEGG,"{u'e-': 1536, u'H': 223, u'C': 131, u'O': 31, u'N': 39}","InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)",2,"[221, 222, 223, 224, 225, 226, 227, 228, 229]","[12.2, 11.59, 4.58, 4.15, 3.83, 3.52, 3.18, 2.73]",CCC(C)C(N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)C(CO)N=C([O-])C(N=C([O-])C(CC(C)C)N=C([O-])C(C)[NH+]=C([O-])C1CCCN1C(=O)C(CC(C)C)N=C([O-])CN=C(O)C(N=C(O)C(N=C([O-])C(CC(C)C)N=C([O-])C([NH+]=C([O-])C(CCCC[NH3+])[NH+]=C([O-])C(CC(C)C)[NH+]=C([O-])C(N=C([O-])C(C)[NH+]=C([O-])C[NH+]=C([O-])C([NH+]=C([O-])C[NH3+])C(C)CC)C(C)C)C(C)C)C(C)O)C(C)O)C(C)CC)C(=NC(CCCC[NH3+])C(=[NH+]C(CCCNC(=[NH2+])N)C(=NC(CCCC[NH3+])C(=NC(CCCNC(=[NH2+])N)C(=NC(CCC(=O)N)C(=NC(CCC(=[NH2+])[O-])C(=O)N)[O-])[O-])[O-])[O-])[O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11199,KEGG,"{u'e-': 268, u'C': 22, u'H': 22, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1",2,"[20, 21, 22, 23, 24, 25]","[11.82, 9.16, 6.82, 3.5, 2.79]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]1cccc2c1CCC2)c1csc(N)n1,"[-2, -1, 0, 1, 2, 3]"
C11200,KEGG,"{u'e-': 126, u'H': 18, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)",0,"[18, 19]",[4.24],O=c1[nH]c2c(CCC2)c(=O)n1C1CCCCC1,"[0, 1]"
C11201,KEGG,"{u'e-': 242, u'H': 27, u'C': 28, u'N': 7}","InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H",1,"[26, 27, 28]","[10.78, 1.33]",CC[n+]1c(c2ccccc2)c2cc(NN=Nc3cccc(c3)C(=[NH2+])N)ccc2c2ccc(N)cc12,"[1, 2, 3]"
C11202,KEGG,"{u'e-': 288, u'C': 21, u'H': 26, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1",2,"[24, 25, 26, 27, 28, 29, 30]","[12.59, 11.74, 6.27, 3.61, 2.89, 0.71]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]12CCC(CC1)(CC2)C(=O)N)c1nsc(=N)[nH]1,"[-2, -1, 0, 1, 2, 3, 4]"
C11203,KEGG,"{u'e-': 266, u'C': 19, u'H': 17, u'O': 5, u'N': 9, u'S': 2}","InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1",1,"[16, 17, 18, 19, 20, 21]","[11.82, 6.27, 3.45, 2.81, 0.71]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]1c2cccnn2cc1)c1nsc(=N)[nH]1,"[-1, 0, 1, 2, 3, 4]"
C11205,KEGG,"{u'e-': 98, u'H': 26, u'C': 10, u'N': 2}","InChI=1S/C10H24N2.C3H6Br2/c1-11(2)9-7-5-6-8-10-12(3)4;4-2-1-3-5/h5-10H2,1-4H3;1-3H2",2,"[24, 25, 26]","[10.09, 9.49]",C[NH+](C)CCCCCC[NH+](C)C,"[0, 1, 2]"
C11206,KEGG,"{u'e-': 66, u'H': 9, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)",1,"[8, 9, 10]","[10.37, 6.07]",CNc1ccc(O)cc1,"[-1, 0, 1]"
C11207,KEGG,"{u'e-': 136, u'H': 20, u'C': 16, u'N': 3}","InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3",0,"[20, 21]",[6.78],CCCCC(Cn1cc[nH+]c1)(C#N)c1ccccc1,"[1, 2]"
C11208,KEGG,"{u'e-': 170, u'C': 13, u'Cl': 2, u'H': 13, u'O': 3, u'N': 3}","InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)",1,"[12, 13, 14]","[12.7, 1.95]",CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1,"[-1, 0, 1]"
C11210,KEGG,"{u'e-': 272, u'C': 19, u'H': 22, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25]","[11.83, 9.25, 8.44, 6.82, 3.82, 3.06]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])Cn1ccc(=[NH2+])n1CCO)c1csc(N)n1,"[-3, -2, -1, 0, 1, 2, 3]"
C11212,KEGG,"{u'e-': 268, u'C': 26, u'H': 27, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3",0,"[27, 28, 29]","[5.3, 4.69]",CC1=C(SCCS1)C1C(C(=O)OCc2ccncc2)C(=NC(=C1C(=O)OCc1ccncc1)C)C,"[0, 1, 2]"
C11213,KEGG,"{u'e-': 662, u'H': 111, u'C': 63, u'O': 12, u'N': 11}","InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41?,42-,43+,44-,45?,46-,47?,49-,50-,51-,52?/m0/s1",0,"[111, 112, 113, 114, 115, 116, 117, 118]","[5.02, 4.49, 3.98, 3.43, 1.89, 1.34, 0.84]",C/C=C/CC(C)C(=O)C1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)C(CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C,"[0, 1, 2, 3, 4, 5, 6, 7]"
C11214,KEGG,"{u'e-': 56, u'H': 6, u'C': 1, u'S': 1, u'N': 4}","InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)",1,"[5, 6, 7, 8]","[7.32, 6.43, 3.68]",NNC(=S)NN,"[-1, 0, 1, 2]"
C11215,KEGG,"{u'e-': 68, u'H': 1, u'As': 1, u'O': 4}","InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3",1,"[0, 1, 2, 3]","[13.54, 6.32, 3.15]",O[As](=O)([O-])[O-],"[-3, -2, -1, 0]"
C11216,KEGG,"{u'e-': 202, u'C': 19, u'H': 41, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3",0,[41],[],CCCCCCCCCCCCCC[N+](C)(C)CCC[S-](=O)(=O)=O,[0]
C11217,KEGG,"{u'e-': 96, u'C': 9, u'F': 1, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)",1,"[9, 10, 11]","[9.45, 1.86]",[NH3+]C(Cc1ccc(F)cc1)C(=O)[O-],"[-1, 0, 1]"
C11218,KEGG,"{u'e-': 616, u'H': 94, u'C': 60, u'O': 10, u'N': 12}","InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1",0,"[94, 95, 96, 97, 98, 99, 100, 101, 102]","[5.17, 4.77, 4.47, 4.23, 3.99, 3.75, 3.47, 3.08]",CC(C)C[C@@H]1NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C,"[2, 3, 4, 5, 6, 7, 8, 9, 10]"
C11219,KEGG,"{u'e-': 154, u'C': 14, u'Cl': 2, u'H': 15, u'O': 1, u'N': 2}","InChI=1S/C14H14Cl2N2O.HNO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;(H,2,3,4)",0,"[15, 16]",[6.77],Clc1cc(Cl)c(cc1)C(Cn1cc[nH+]c1)OCC=C,"[1, 2]"
C11221,KEGG,"{u'e-': 242, u'C': 22, u'H': 33, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1",0,"[33, 34, 35, 36, 37, 38]","[4.95, 4.34, 3.67, 2.42, 0.87]",COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O,"[0, 1, 2, 3, 4, 5]"
C11222,KEGG,"{u'e-': 300, u'H': 40, u'C': 29, u'O': 9, u'N': 2}","InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1",2,"[38, 39, 40, 41, 42]","[13.91, 11.59, 5.74, 1.17]",COC1C(=O)C=C2NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)C=C1C2=O)OC)/C)C,"[-2, -1, 0, 1, 2]"
C11223,KEGG,"{u'e-': 64, u'H': 6, u'C': 3, u'S': 2, u'N': 1}","InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3",0,"[6, 7]",[2.01],CN(C)C(=S)[S-],"[-1, 0]"
C11224,KEGG,"{u'e-': 88, u'H': 12, u'C': 9, u'O': 1, u'N': 2}","InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)",0,[12],[],CN(C)C(=O)Nc1ccccc1,[0]
C11225,KEGG,"{u'e-': 308, u'H': 42, u'C': 30, u'O': 9, u'N': 2}","InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",1,"[41, 42, 43, 44]","[11.63, 5.74, 1.24]",CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)C(=CC=C[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1OC)/C)C)C2=O,"[-1, 0, 1, 2]"
C11226,KEGG,"{u'e-': 170, u'C': 17, u'Cl': 2, u'H': 12, u'O': 1, u'N': 2}","InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H",1,"[11, 12, 13]","[12.13, 1.04]",OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,"[-1, 0, 1]"
C11227,KEGG,"{u'e-': 88, u'C': 6, u'H': 13, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",1,"[12, 13, 14]","[9.5, 2.61]",CCSCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C11228,KEGG,"{u'e-': 234, u'C': 23, u'Cl': 2, u'H': 31, u'O': 3, u'N': 1}","InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1",0,[31],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC(=O)N(CCCl)CCCl)c4)[C@@H]1CC[C@@H]2O,[0]
C11229,KEGG,"{u'e-': 170, u'C': 17, u'F': 1, u'H': 13, u'Cl': 1, u'O': 1, u'N': 3}","InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1",0,"[13, 14]",[2.26],Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl,"[0, 1]"
C11230,KEGG,"{u'e-': 286, u'H': 30, u'C': 27, u'O': 11, u'N': 1}","InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.49, 12.67, 9.93, 9.17, 8.0]",COc1cccc2c1C(=O)c1c(O)c3c(C[C@](O)(C[C@@H]3O[C@H]3C[C@H]([NH3+])[C@@H](O)[C@H](C)O3)C(=O)CO)c(O)c1C2=O,"[-4, -3, -2, -1, 0, 1]"
C11231,KEGG,"{u'e-': 430, u'H': 53, u'C': 43, u'O': 14, u'N': 1}","InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",3,"[50, 51, 52, 53, 54, 55]","[13.62, 12.06, 10.96, 3.89, 0.01]",CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(=C([C@@H](O)C1=O)C2(C)C)C,"[-3, -2, -1, 0, 1, 2]"
C11232,KEGG,"{u'e-': 128, u'H': 14, u'C': 13, u'O': 1, u'N': 4}","InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)",0,"[14, 15, 16]","[5.92, 4.83]",O=C(NNc1ccccc1)NNc1ccccc1,"[0, 1, 2]"
C11233,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3",0,[10],[],COC(=O)c1ccccc1C(=O)OC,[0]
C11234,KEGG,"{u'e-': 208, u'C': 21, u'F': 2, u'H': 18, u'O': 3, u'N': 3}","InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)",0,"[18, 19, 20]","[6.45, 5.64]",CN1CCN(CC1)c1c(F)cc2c(c1)n(cc(C(=O)[O-])c2=O)c1ccc(F)cc1,"[-1, 0, 1]"
C11235,KEGG,"{u'e-': 172, u'C': 15, u'Cl': 2, u'H': 19, u'O': 1, u'N': 3}","InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3",0,"[19, 20]",[2.23],CC(C)(C)C(O)C(Cc1c(Cl)cc(Cl)cc1)n1cncn1,"[0, 1]"
C11236,KEGG,"{u'e-': 324, u'H': 40, u'C': 36, u'O': 6, u'N': 3}","InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3",1,"[39, 40]",[9.59],COC(=O)C1C(c2cc(ccc2)N(=O)=O)C(=C(C)N=C1C)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1,"[0, 1]"
C11237,KEGG,"{u'e-': 240, u'H': 31, u'C': 24, u'O': 8}","InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",3,"[28, 29, 30, 31, 32]","[13.28, 12.23, 10.32, 3.63]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C11238,KEGG,"{u'e-': 218, u'H': 25, u'C': 25, u'O': 2, u'N': 4}","InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)",1,"[24, 25, 26]","[8.96, 5.44]",C[NH+](C)CCCn1cc(c2ccccc12)C1=C(C(=[NH+]C1=O)[O-])c1c[nH]c2ccccc12,"[0, 1, 2]"
C11239,KEGG,"{u'e-': 270, u'C': 26, u'Cl': 1, u'H': 26, u'O': 3, u'N': 2, u'S': 2}","InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+",0,"[26, 27, 28]","[4.26, 3.11]",CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(C=Cc2nc3cc(Cl)ccc3cc2)c1,"[-1, 0, 1]"
C11240,KEGG,"{u'e-': 190, u'C': 17, u'F': 1, u'H': 17, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)",0,"[17, 18, 19]","[6.09, 5.4]",CN1CCN(CC1)c1c(F)cc2c(=O)c(cn3CCSc1c23)C(=O)[O-],"[-1, 0, 1]"
C11242,KEGG,"{u'e-': 482, u'H': 76, u'C': 55, u'O': 6, u'N': 4}","InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1",1,"[75, 76, 77, 78, 79]","[7.29, 5.25, 4.51, 2.81]",CC[C@@H]1[C@@H](C)C2=NC1=Cc1c(C)c3c([nH]1)C(=C(C(=O)OC)C3=O)C1=NC(=CC3=NC(=C2)C(=C3C)C(C)O)[C@@H](C)[C@@H]1CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,"[-1, 0, 1, 2, 3]"
C11243,KEGG,"{u'e-': 480, u'H': 75, u'C': 55, u'O': 6, u'N': 4}","InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1",0,"[75, 76, 77, 78, 79]","[6.7, 5.43, 4.99, 2.76]",COC(=O)C1=C2c3c(c(C)c([nH]3)C=C3[NH2+]C(=C(C)C3=CC)C=C3N=C(C=C4N=C2[C@@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C(=C3C(C)O)C)C1=O,"[1, 2, 3, 4, 5]"
C11244,KEGG,{},,0,[0],[],,[0]
C11245,KEGG,"{u'e-': 402, u'H': 39, u'C': 35, u'O': 19}","InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28?,30-,31+,34?,35-/m1/s1",4,"[35, 36, 37, 38, 39, 40]","[13.93, 13.23, 12.5, 11.94, 3.05]",COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])[C@H]1[C@@H]2[C@H](COC2=O)C(OC2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3c(OCO3)cc12,"[-5, -4, -3, -2, -1, 0]"
C11246,KEGG,"{u'e-': 308, u'H': 46, u'C': 30, u'O': 10}","InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-1/t14-,15-,16+,17-,18+,19+,20+,21?,23+,24+,25-,26+,28?,29-,30-/m1/s1",2,"[44, 45, 46, 47, 48]","[13.27, 12.23, 4.81, 3.46]",C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-4, -3, -2, -1, 0]"
C11248,KEGG,"{u'e-': 212, u'C': 19, u'F': 2, u'H': 18, u'Cl': 1, u'O': 3, u'N': 3}","InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12-,13+/m0/s1",1,"[17, 18, 19]","[9.37, 5.7]",[NH3+][C@@H]1CN(CC21CC2)c1c(F)cc2c(=O)c(cn([C@H]3C[C@@H]3F)c2c1Cl)C(=O)[O-],"[-1, 0, 1]"
C11249,KEGG,"{u'e-': 48, u'H': 12, u'C': 6}",InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,0,[12],[],C1CCCCC1,[0]
C11250,KEGG,"{u'e-': 198, u'H': 26, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3",1,"[25, 26]",[9.7],C[NH2+]C1CCc2cc(OC)c(OC)c(OC)c2c2ccc(OC)c(=O)cc12,"[0, 1]"
C11251,KEGG,"{u'e-': 350, u'H': 76, u'C': 43, u'O': 2}","InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",0,[76],[],CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C,[0]
C11252,KEGG,"{u'e-': 106, u'H': 8, u'C': 8, u'O': 2, u'Cl': 2}","InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3",0,[8],[],COc1cc(Cl)c(OC)cc1Cl,[0]
C11253,KEGG,"{u'e-': 276, u'C': 22, u'H': 19, u'O': 8, u'N': 4, u'S': 2}","InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1",2,"[17, 18, 19, 20, 21, 22]","[12.82, 7.01, 5.39, 3.25, 2.56]",NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c2ccccc2)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1,"[-3, -2, -1, 0, 1, 2]"
C11254,KEGG,"{u'e-': 256, u'H': 19, u'C': 22, u'O': 13}","InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1",6,"[13, 14, 15, 16, 17, 18, 19, 20]","[13.57, 12.9, 12.35, 10.21, 9.08, 7.18, 2.22]",Cc1c2C(=O)c3c(c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)C(=O)c2cc(O)c1C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C11255,KEGG,"{u'e-': 124, u'C': 12, u'H': 13, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)",0,[13],[],CC1=C(SCCO1)C(=O)Nc1ccccc1,[0]
C11256,KEGG,"{u'e-': 196, u'H': 30, u'C': 20, u'O': 4, u'N': 2}","InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1",0,"[30, 31, 32, 33]","[4.53, 3.86, 1.85]",CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O,"[0, 1, 2, 3]"
C11257,KEGG,"{u'e-': 520, u'H': 46, u'C': 46, u'O': 23, u'N': 2}","InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3",0,"[46, 47, 48]","[3.43, 2.83]",CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)Cc1cc2c(Oc3c(cc(CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c(OC(=O)C)c3)C32OC(=O)c2ccccc32)cc1OC(=O)C,"[0, 1, 2]"
C11258,KEGG,"{u'e-': 180, u'H': 23, u'C': 20, u'O': 2, u'N': 3}","InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3",1,"[22, 23, 24]","[13.18, 1.97]",CC(C)(C)C(O)C(Oc1ccc(cc1)c1ccccc1)n1cncn1,"[-1, 0, 1]"
C11259,KEGG,"{u'e-': 160, u'H': 18, u'C': 12, u'O': 7, u'N': 2}","InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7?,10?,11-,12+/m1/s1",3,"[15, 16, 17, 18, 19, 20]","[13.95, 12.51, 11.53, 1.85, 0.82]",CC(O)(CO)C(O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2,"[-3, -2, -1, 0, 1, 2]"
C11260,KEGG,"{u'e-': 58, u'H': 12, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",1,"[11, 12]",[9.48],CC([NH3+])(CO)CO,"[0, 1]"
C11261,KEGG,"{u'e-': 44, u'H': 4, u'C': 2, u'N': 4}","InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",0,"[4, 5]",[6.15],Nc1n[nH]cn1,"[0, 1]"
C11262,KEGG,"{u'e-': 128, u'H': 12, u'C': 8, u'O': 5, u'N': 4}","InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1",2,"[10, 11, 12, 13]","[13.94, 12.56, 5.44]",Nc1nc(=O)n(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C11263,KEGG,"{u'e-': 118, u'H': 11, u'C': 12, u'N': 5}","InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",0,"[11, 12, 13]","[5.54, 3.88]",C(Nc1c2[nH]cnc2ncn1)c1ccccc1,"[0, 1, 2]"
C11264,KEGG,"{u'e-': 124, u'H': 9, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H",0,"[9, 10]",[6.51],[O-]c1cc2c(cc1)c(=O)cc(o2)c1ccccc1,"[-1, 0]"
C11265,KEGG,"{u'e-': 140, u'H': 12, u'C': 9, u'O': 4, u'N': 6}","InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13]","[13.88, 12.42, 4.2]",Nc1c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C11266,KEGG,"{u'e-': 174, u'C': 10, u'H': 12, u'O': 4, u'N': 5, u'Br': 1}","InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13]","[13.89, 12.45, 4.01]",Nc1c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C11268,KEGG,"{u'e-': 184, u'C': 15, u'H': 18, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1",0,"[18, 19]",[3.51],C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC1Cn2cnc[n+]2C1,"[0, 1]"
C11269,KEGG,"{u'e-': 436, u'H': 49, u'C': 43, u'O': 10, u'N': 7}","InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)",1,"[48, 49, 50, 51, 52, 53, 54]","[9.05, 6.23, 4.18, 3.16, 2.21, 0.55]",CCC1NC(=O)C(NC(=O)c2c(O)cccn2)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5]"
C11271,KEGG,"{u'e-': 50, u'H': 14, u'C': 6}","InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",0,[14],[],CCCCCC,[0]
C11272,KEGG,"{u'e-': 50, u'H': 5, u'C': 6, u'F': 1}",InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,0,[5],[],Fc1ccccc1,[0]
C11273,KEGG,"{u'e-': 118, u'H': 14, u'C': 14, u'N': 3}","InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H",0,"[14, 15, 16]","[2.35, 1.21]",C[n+]1c2cc(N)ccc2cc2ccc(N)cc12,"[1, 2, 3]"
C11274,KEGG,"{u'e-': 176, u'C': 13, u'Cl': 4, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)",0,"[6, 7, 8]","[6.5, 2.43]",[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1,"[-1, 0, 1]"
C11275,KEGG,"{u'e-': 162, u'H': 42, u'C': 19, u'N': 1}","InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1",0,[42],[],CCCCCCCCCCCCCCCC[N+](C)(C)C,[1]
C11276,KEGG,"{u'e-': 142, u'C': 9, u'Cl': 1, u'H': 13, u'O': 2, u'N': 6}","InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H",1,"[12, 13, 14, 15, 16]","[12.53, 6.8, 4.11, 3.24]",Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,"[-1, 0, 1, 2, 3]"
C11277,KEGG,"{u'e-': 142, u'C': 8, u'H': 11, u'O': 4, u'N': 5, u'P': 1}","InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)",1,"[10, 11, 12, 13]","[7.91, 5.13, 1.35]",Nc1c2ncn(CCOCP(=O)(O)[O-])c2ncn1,"[-2, -1, 0, 1]"
C11278,KEGG,"{u'e-': 332, u'C': 27, u'H': 28, u'O': 13, u'N': 3, u'S': 1}","InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?,27+/m1/s1",2,"[26, 27, 28, 29, 30, 31, 32, 33]","[13.26, 9.54, 5.35, 3.91, 3.04, 1.79, 1.03]",COc1cc2c(C3[C@@H](O)[C@@H](OC3O2)SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c2c1c1c(C(=O)CC1)c(=O)o2,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C11279,KEGG,"{u'e-': 146, u'H': 38, u'C': 17, u'N': 1}","InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1",0,[38],[],CCCCCCCCCCCCCC[N+](C)(C)C,[1]
C11280,KEGG,"{u'e-': 426, u'C': 42, u'H': 69, u'O': 6, u'N': 6, u'S': 1}","InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)",1,"[68, 69, 70, 71, 72, 73, 74]","[8.54, 5.03, 3.43, 2.73, 0.7, 0.12]",CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)[NH+](C)C)C(C)C,"[0, 1, 2, 3, 4, 5, 6]"
C11281,KEGG,"{u'e-': 142, u'H': 20, u'C': 14, u'O': 4, u'N': 1}","InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1",2,"[18, 19, 20]","[13.77, 9.22]",COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(=O)C)cc1,"[-1, 0, 1]"
C11282,KEGG,"{u'e-': 290, u'C': 27, u'F': 3, u'H': 26, u'O': 5, u'N': 5}","InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)",0,[26],[],CCOC(=O)C1=C(C)N=C(C)C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-],[0]
C11283,KEGG,"{u'e-': 102, u'H': 6, u'C': 6, u'O': 4, u'N': 4}","InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2",1,"[5, 6, 7]","[12.44, 4.54]",NNc1c(cc(cc1)N(=O)=O)N(=O)=O,"[-1, 0, 1]"
C11284,KEGG,"{u'e-': 108, u'H': 12, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",0,"[12, 13]",[4.86],[O-]C(=O)CCCc1c[nH]c2ccccc12,"[-1, 0]"
C11285,KEGG,"{u'e-': 168, u'H': 40, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3",1,"[39, 40]",[8.36],CCCCCCCCCCCCC[NH+]1CC(C)OC(C)C1,"[0, 1]"
C11288,KEGG,"{u'e-': 248, u'H': 31, u'C': 24, u'O': 9}","InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1",3,"[28, 29, 30, 31, 32]","[13.75, 13.13, 12.2, 3.3]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c4)[C@@H]1C[C@@H](O)[C@@H]2O,"[-4, -3, -2, -1, 0]"
C11289,KEGG,"{u'e-': 280, u'H': 30, u'C': 24, u'S': 1, u'O': 11}","InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",2,"[28, 29, 30, 31]","[13.28, 12.23, 3.63]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OS(=O)(=O)[O-])c4)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1]"
C11290,KEGG,"{u'e-': 128, u'C': 13, u'Cl': 1, u'H': 9, u'O': 2, u'N': 1}","InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)",1,"[8, 9, 10, 11]","[8.06, 4.11, 0.47]",[O-]c1c(cccc1Cl)C(=O)Nc1ccccc1,"[-2, -1, 0, 1]"
C11292,KEGG,"{u'e-': 218, u'C': 19, u'H': 35, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1",0,"[35, 36, 37, 38, 39, 40]","[6.33, 4.76, 3.92, 2.54, 1.84]",CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O,"[0, 1, 2, 3, 4, 5]"
C11293,KEGG,"{u'e-': 170, u'C': 14, u'Cl': 2, u'H': 15, u'O': 2, u'N': 3}","InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3",0,"[15, 16]",[2.24],CCC1COC(Cn2cncn2)(O1)c1c(Cl)cc(Cl)cc1,"[0, 1]"
C11294,KEGG,"{u'e-': 312, u'H': 39, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1",2,"[37, 38, 39, 40]","[11.71, 9.47, 3.8]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12,"[-1, 0, 1, 2]"
C11295,KEGG,"{u'e-': 366, u'H': 58, u'C': 35, u'O': 7, u'N': 6}","InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)",2,"[56, 57, 58, 59, 60, 61, 62, 63]","[12.71, 9.51, 6.34, 4.92, 4.33, 3.87, 3.37]",CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11296,KEGG,"{u'e-': 304, u'H': 47, u'C': 29, u'O': 6, u'N': 5}","InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)",2,"[45, 46, 47, 48, 49, 50, 51, 52]","[12.71, 9.51, 6.33, 4.62, 4.06, 3.5, 2.22]",CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11297,KEGG,"{u'e-': 242, u'H': 36, u'C': 23, u'O': 5, u'N': 4}","InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)",2,"[34, 35, 36, 37, 38, 39, 40, 41]","[12.71, 9.51, 6.32, 4.37, 3.69, 2.36, 0.36]",CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11298,KEGG,"{u'e-': 234, u'H': 35, u'C': 23, u'O': 5, u'N': 3}","InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)",0,"[35, 36, 37, 38, 39, 40]","[5.02, 4.42, 3.74, 2.51, 0.94]",CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC,"[0, 1, 2, 3, 4, 5]"
C11299,KEGG,"{u'e-': 280, u'H': 35, u'C': 28, u'O': 7, u'N': 3}","InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19?,20-,26-/m1/s1",1,"[34, 35, 36, 37]","[11.38, 6.57, 4.49]",CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)/C=C(\C)/C=C/CNC(=O)C=CC1C)n2,"[-1, 0, 1, 2]"
C11300,KEGG,"{u'e-': 282, u'H': 44, u'C': 29, u'O': 8}","InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1",2,"[42, 43, 44]","[13.82, 10.6]",CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)/C=C/[C@@H]2C)c1ccccc1,"[-2, -1, 0]"
C11301,KEGG,"{u'e-': 278, u'C': 26, u'H': 41, u'O': 7, u'N': 1, u'S': 1}","InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1",0,"[41, 42, 43, 44]","[6.08, 3.84, 2.05]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],"[-2, -1, 0, 1]"
C11302,KEGG,"{u'e-': 226, u'C': 18, u'H': 32, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1",1,"[31, 32, 33, 34, 35, 36, 37]","[9.54, 5.81, 4.36, 3.5, 2.02, 1.53]",CCCCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11303,KEGG,"{u'e-': 242, u'C': 20, u'H': 36, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16-/m0/s1",1,"[35, 36, 37, 38, 39, 40, 41]","[9.54, 5.81, 4.36, 3.5, 2.02, 1.53]",CCCCCCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11304,KEGG,"{u'e-': 346, u'C': 30, u'H': 47, u'O': 10, u'N': 3, u'S': 1}","InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1",1,"[46, 47, 48, 49, 50, 51, 52, 53]","[9.54, 5.69, 4.59, 4.05, 3.35, 1.97, 1.46]",CCCCC[C@H](O)/C=C/[C@H]1C(CC(=O)C1CCCCCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C11305,KEGG,"{u'e-': 156, u'H': 15, u'C': 19, u'N': 4}",InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1,0,[15],[],c1ccc(cc1)n1nc(n[n+]1c1ccccc1)c1ccccc1,[1]
C11306,KEGG,"{u'e-': 210, u'H': 37, u'C': 20, u'O': 4, u'N': 3}","InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1",0,"[37, 38, 39, 40, 41, 42]","[6.34, 4.83, 3.99, 2.57, 1.91]",CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O,"[0, 1, 2, 3, 4, 5]"
C11307,KEGG,"{u'e-': 170, u'H': 38, u'C': 21, u'N': 1}","InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1",0,[38],[],CCCCCCCCCCCCCCCC[n+]1ccccc1,[1]
C11308,KEGG,"{u'e-': 324, u'H': 41, u'C': 31, u'O': 6, u'N': 7}","InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1",1,"[40, 41, 42, 43, 44, 45, 46]","[11.78, 5.82, 4.56, 4.06, 3.6, 2.89]",CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CCNC(=[NH2+])N1)C(=O)N[C@@H](Cc1ccccc1)C=O,"[-1, 0, 1, 2, 3, 4, 5]"
C11309,KEGG,"{u'e-': 280, u'H': 36, u'C': 29, u'O': 6, u'N': 3}","InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16?,17+,18+,22-,27-,29?/m0/s1",1,"[35, 36, 37, 38, 39]","[13.96, 4.16, 1.68, 0.13]",CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)C(C)C[C@H]4C)nc2c1C(=O)[O-],"[-2, -1, 0, 1, 2]"
C11310,KEGG,"{u'e-': 90, u'H': 12, u'C': 12, u'N': 1}","InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1",0,[12],[],C[n+]1ccc(cc1)c1ccccc1,[1]
C11311,KEGG,"{u'e-': 432, u'H': 74, u'C': 45, u'O': 11}","InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",2,"[72, 73, 74]","[13.71, 12.26]",CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C/C=C/C=C/1)[C@H]2C,"[-2, -1, 0]"
C11312,KEGG,"{u'e-': 438, u'H': 72, u'C': 45, u'O': 12}","InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1",2,"[70, 71, 72]","[13.7, 12.26]",CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C/C=C/C=C/1)[C@H]2C,"[-2, -1, 0]"
C11313,KEGG,"{u'e-': 424, u'H': 74, u'C': 45, u'O': 10}","InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1",1,"[73, 74]",[13.94],CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C/C=C/C=C/1)[C@H]2C,"[-1, 0]"
C11314,KEGG,"{u'e-': 424, u'H': 72, u'C': 44, u'O': 11}","InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1",2,"[70, 71, 72]","[13.71, 12.26]",CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)/C=C/[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C/C=C/C=C/1)[C@H]2C,"[-2, -1, 0]"
C11315,KEGG,"{u'e-': 244, u'C': 18, u'H': 21, u'O': 7, u'N': 6, u'S': 1}","InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[9.54, 5.45, 4.07, 3.21, 1.85, 1.2]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11316,KEGG,"{u'e-': 198, u'H': 21, u'As': 1, u'C': 24}","InChI=1S/C24H21As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H",0,[21],[],c1ccc(cc1)[AsH](c1ccccc1)(c1ccccc1)c1ccccc1,[0]
C11317,KEGG,"{u'e-': 192, u'H': 40, u'C': 20, u'O': 4}","InChI=1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3",0,[40],[],CCCCCCC(O)CCCCCCCCCCC(=O)OCCO,[0]
C11318,KEGG,"{u'e-': 274, u'H': 36, u'C': 26, u'O': 6, u'N': 5}","InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1",2,"[34, 35, 36, 37, 38, 39, 40, 41]","[9.84, 9.23, 5.15, 4.18, 3.41, 2.82, 1.59]",C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11319,KEGG,"{u'e-': 116, u'H': 2, u'C': 7, u'O': 7, u'N': 2}","InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",0,"[2, 3, 4]","[4.03, 1.99]",[O-]C(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O,"[-2, -1, 0]"
C11320,KEGG,"{u'e-': 72, u'H': 13, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1",2,"[11, 12, 13, 14]","[10.29, 9.44, 2.67]",[NH3+]CCC[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C11321,KEGG,"{u'e-': 336, u'C': 32, u'H': 58, u'O': 7, u'N': 2, u'S': 1}","InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",0,"[58, 59, 60]","[6.23, 4.16]",C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[0, 1, 2]"
C11322,KEGG,"{u'e-': 158, u'C': 8, u'F': 3, u'H': 1, u'Cl': 4, u'N': 2}","InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)",1,"[0, 1, 2]","[7.98, 2.21]",FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1,"[-1, 0, 1]"
C11323,KEGG,"{u'e-': 164, u'H': 6, u'C': 10, u'S': 2, u'O': 8}","InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",2,"[4, 5, 6]","[9.0, 7.85]",Oc1cc(cc2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-4, -3, -2]"
C11324,KEGG,"{u'e-': 170, u'H': 18, u'C': 20, u'O': 4}","InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3",1,"[17, 18, 19]","[8.0, 6.39]",CC(=CCc1c(O)cc2oc(cc(O)c2c1=O)c1ccccc1)C,"[-1, 0, 1]"
C11325,KEGG,"{u'e-': 170, u'H': 18, u'C': 20, u'O': 4}","InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3",1,"[17, 18, 19]","[8.13, 6.41]",CC(=CCc1c2oc(cc(O)c2c(=O)cc1O)c1ccccc1)C,"[-1, 0, 1]"
C11326,KEGG,"{u'e-': 156, u'C': 16, u'H': 12, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",0,[12],[],[O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12,[-1]
C11327,KEGG,"{u'e-': 98, u'C': 6, u'H': 6, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)",0,"[6, 7]",[2.82],[O-]S(=O)(=O)COc1ccccn1,"[-1, 0]"
C11328,KEGG,"{u'e-': 196, u'H': 35, u'C': 18, u'O': 4, u'N': 3}","InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14?,15?/m0/s1",1,"[34, 35, 36, 37, 38, 39]","[9.61, 4.78, 4.15, 3.52, 1.33]",CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C11329,KEGG,"{u'e-': 154, u'H': 21, u'C': 12, u'O': 5, u'N': 3}","InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8-/m0/s1",0,"[21, 22, 23, 24, 25, 26]","[6.08, 4.33, 3.64, 2.13, 0.84]",COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C,"[0, 1, 2, 3, 4, 5]"
C11330,KEGG,"{u'e-': 242, u'H': 34, u'C': 23, u'O': 6, u'N': 3}","InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)",1,"[33, 34, 35, 36, 37, 38, 39, 40]","[9.51, 6.33, 4.54, 3.98, 3.44, 2.27, 0.28]",CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11331,KEGG,"{u'e-': 220, u'H': 33, u'C': 21, u'O': 5, u'N': 3}","InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1",2,"[31, 32, 33, 34, 35, 36, 37]","[9.86, 9.25, 4.53, 3.92, 3.34, 0.96]",CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11332,KEGG,"{u'e-': 134, u'H': 24, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)",1,"[23, 24, 25, 26, 27]","[9.61, 4.7, 3.76, 0.34]",CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C11333,KEGG,"{u'e-': 156, u'H': 25, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)",0,"[25, 26, 27, 28, 29]","[6.4, 4.79, 3.91, 2.47]",CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C11334,KEGG,{},,0,[0],[],,[0]
C11335,KEGG,"{u'e-': 42, u'H': 12, u'C': 4, u'N': 1}","InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1",0,[12],[],C[N+](C)(C)C,[1]
C11336,KEGG,"{u'e-': 141, u'H': 15, u'C': 13, u'O': 5, u'N': 1}","InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1",1,"[14, 15, 16, 17]","[7.65, 3.68, 2.96]",[CH2]C(CNC(=O)c1ccccc1OCC(=O)[O-])OC,"[-2, -1, 0, 1]"
C11337,KEGG,"{u'e-': 108, u'H': 13, u'C': 11, u'S': 1, u'N': 2}","InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H",0,"[13, 14]",[6.98],C1CN2CC([NH+]=C2S1)c1ccccc1,"[1, 2]"
C11338,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1",0,[20],[],CC(=O)O[C@H]1CC2CCC1(C)C2(C)C,[0]
C11339,KEGG,"{u'e-': 294, u'H': 40, u'C': 28, u'O': 9, u'N': 2}","InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)",2,"[38, 39, 40, 41, 42]","[9.63, 7.35, 3.29, 0.03]",CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)c2c(O)c(NC=O)ccc2)C(C)OC1=O,"[-2, -1, 0, 1, 2]"
C11340,KEGG,"{u'e-': 78, u'H': 4, u'C': 4, u'O': 6}","InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4",1,"[3, 4, 5, 6]","[13.03, 4.79, 2.72]",OC(C(O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C11341,KEGG,"{u'e-': 176, u'H': 19, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)",0,"[19, 20, 21]","[5.96, 1.45]",CC(=O)NC(Cc1ccccc1)C(=O)Oc1cc2ccccc2cc1,"[0, 1, 2]"
C11342,KEGG,"{u'e-': 136, u'H': 10, u'C': 13, u'O': 5, u'N': 1}","InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)",0,"[10, 11]",[5.58],CCn1cc(C(=O)[O-])c(=O)c2cc3c(OCO3)cc12,"[-1, 0]"
C11343,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",2,"[4, 5, 6, 7, 8]","[11.35, 9.31, 6.67, 0.54]",ON=C([O-])c1ccccc1O,"[-3, -2, -1, 0, 1]"
C11344,KEGG,"{u'e-': 50, u'H': 12, u'C': 5, u'O': 1}","InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",0,[12],[],COC(C)(C)C,[0]
C11345,KEGG,"{u'e-': 82, u'H': 8, u'C': 5, u'O': 2, u'N': 4}","InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)",2,"[6, 7, 8, 9, 10]","[9.28, 8.65, 2.22, 0.79]",[NH3+]C(Cc1nnc[nH]1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C11346,KEGG,"{u'e-': 248, u'H': 31, u'C': 24, u'O': 9}","InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1",3,"[28, 29, 30, 31, 32]","[13.23, 12.23, 10.32, 3.55]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C11347,KEGG,"{u'e-': 170, u'C': 11, u'H': 18, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",1,"[17, 18, 19, 20, 21, 22, 23]","[9.54, 5.77, 4.34, 3.46, 1.95, 1.43]",CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11348,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1",0,[10],[],C[C@H](O)c1ccccc1,[0]
C11349,KEGG,{},,0,[0],[],,[0]
C11350,KEGG,"{u'e-': 114, u'H': 22, u'C': 14, u'O': 1}","InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1",0,[22],[],C[C@H]1CC=C(C)[C@H](C=CC(=O)C)C1(C)C,[0]
C11351,KEGG,"{u'e-': 158, u'C': 7, u'H': 17, u'O': 7, u'N': 4, u'P': 1}","InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1",3,"[14, 15, 16, 17, 18, 19]","[13.01, 11.9, 8.16, 6.18, 1.15]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C11352,KEGG,"{u'e-': 76, u'H': 6, u'C': 6, u'Cl': 2}",InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H,0,[6],[],ClC1C=CC=CC1Cl,[0]
C11353,KEGG,"{u'e-': 76, u'H': 4, u'C': 5, u'O': 3, u'Cl': 1}","InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/b4-3+",1,"[3, 4, 5]","[10.1, 2.85]",CC=C(Cl)C(=O)C(=O)[O-],"[-2, -1, 0]"
C11354,KEGG,"{u'e-': 68, u'H': 7, u'C': 6, u'O': 3}","InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+",1,"[6, 7, 8]","[12.23, 4.01]",CCC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C11355,KEGG,"{u'e-': 118, u'H': 10, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",1,"[9, 10, 11, 12]","[9.12, 4.06, 3.24]",[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C11356,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)C,"[-3, -2, -1, 0]"
C11357,KEGG,"{u'e-': 88, u'H': 15, u'C': 10, u'N': 2}","InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",1,"[14, 15, 16]","[9.29, 3.13]",C1CC[C@H]([NH2+]C1)c1cnccc1,"[0, 1, 2]"
C11358,KEGG,"{u'e-': 124, u'H': 26, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1",2,"[24, 25, 26]","[10.16, 9.56]",O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1,"[0, 1, 2]"
C11359,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1",1,"[15, 16]",[9.27],C[NH+]1CCC[C@H]1CC(=O)C,"[0, 1]"
C11360,KEGG,"{u'e-': 80, u'H': 13, u'C': 9, u'N': 2}","InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m1/s1",1,"[12, 13, 14]","[10.21, 3.12]",C1C[NH2+][C@H](C1)c1cnccc1,"[0, 1, 2]"
C11361,KEGG,"{u'e-': 260, u'C': 25, u'H': 37, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1",0,"[37, 38, 39, 40, 41]","[6.06, 4.55, 3.9, 1.09]",CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(NC(=O)C)C(=O)[O-])[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0, 1, 2]"
C11362,KEGG,"{u'e-': 336, u'H': 43, u'C': 35, u'O': 5, u'N': 6}","InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1",0,"[43, 44, 45, 46, 47]","[4.76, 4.18, 3.57, 1.52]",CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C11363,KEGG,"{u'e-': 382, u'C': 20, u'H': 8, u'O': 10, u'S': 2, u'Br': 4}","InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)",2,"[6, 7, 8]","[11.89, 11.29]",Oc1c(cc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(c(O)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-4, -3, -2]"
C11365,KEGG,"{u'e-': 322, u'H': 40, u'C': 33, u'O': 7, u'N': 4}","InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/p-1/t33-/m0/s1",2,"[38, 39, 40, 41, 42]","[13.17, 9.47, 3.88, 3.0]",CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C(=O)[O-])c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12,"[-2, -1, 0, 1, 2]"
C11366,KEGG,"{u'e-': 216, u'H': 21, u'C': 22, u'O': 6, u'N': 2}","InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1",2,"[19, 20, 21, 22, 23]","[13.2, 9.66, 4.04, 3.29]",CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C(=O)[O-])c2nc2ccc(O)cc12,"[-3, -2, -1, 0, 1]"
C11367,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4.C10H17N3O6S/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h12-18,21H,2-11H2,1H3,(H,23,24);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/b14-12+;/t16-,17-,18+;5-,6-/m00/s1",0,"[31, 32]",[4.45],CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-],"[-1, 0]"
C11368,KEGG,"{u'e-': 190, u'C': 19, u'F': 1, u'H': 22, u'O': 3, u'N': 3}","InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)",1,"[21, 22, 23, 24]","[8.77, 5.88, 0.08]",CC1CN(CC[NH2+]1)c1c(F)c(C)c2c(=O)c(cn(C3CC3)c2c1)C(=O)[O-],"[-1, 0, 1, 2]"
C11369,KEGG,"{u'e-': 398, u'C': 36, u'Cl': 2, u'H': 25, u'O': 13, u'N': 2}","InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)",0,"[25, 26, 27, 28, 29, 30, 31]","[5.0, 4.27, 3.84, 3.46, 3.04, 2.27]",Cc1cc(OCCOc2c(ccc(c2)c2c3cc(Cl)c(=O)cc3oc3cc([O-])c(Cl)cc23)N(CC(=O)[O-])CC(=O)[O-])c(cc1)N(CC(=O)[O-])CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C11370,KEGG,"{u'e-': 226, u'C': 16, u'H': 21, u'O': 8, u'N': 4, u'S': 1}","InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/t9-,10-/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[9.54, 5.56, 4.27, 3.39, 1.91, 1.36]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C11371,KEGG,"{u'e-': 166, u'H': 21, u'C': 20, u'O': 3}","InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)",0,"[21, 22]",[3.7],CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)[O-],"[-1, 0]"
C11372,KEGG,"{u'e-': 240, u'C': 21, u'H': 20, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1",1,"[19, 20, 21, 22, 23]","[12.82, 4.45, 3.72, 1.15]",CN(Cc1cc2c(cc1)nc(C)[nH]c2=O)c1ccc(s1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C11373,KEGG,"{u'e-': 236, u'C': 21, u'H': 23, u'O': 5, u'N': 2, u'S': 2}","InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1",1,"[22, 23, 24, 25]","[7.69, 4.18, 3.43]",[O-]C(=O)CN1C[C@H](SC[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C1=O)c1cccs1,"[-2, -1, 0, 1]"
C11374,KEGG,"{u'e-': 262, u'H': 22, u'C': 27, u'O': 6, u'N': 4}","InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1",1,"[21, 22, 23, 24, 25, 26]","[12.7, 4.28, 3.37, 2.43, 0.56]",Cc1nc2c(c(=O)[nH]1)c1cc(CNc3cc4c(cc3)C(=O)N(C4)[C@@H](CCC(=O)[O-])C(=O)[O-])ccc1cc2,"[-3, -2, -1, 0, 1, 2]"
C11375,KEGG,"{u'e-': 308, u'H': 28, u'C': 28, u'O': 12, u'N': 2}","InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1",3,"[25, 26, 27, 28, 29, 30, 31]","[13.54, 12.99, 12.18, 4.06, 3.47, 2.92]",CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C(=O)[O-])c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc12,"[-5, -4, -3, -2, -1, 0, 1]"
C11376,KEGG,"{u'e-': 298, u'H': 27, u'C': 28, u'O': 11, u'N': 2}","InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1",3,"[24, 25, 26, 27, 28, 29]","[13.29, 12.32, 11.59, 3.96, 3.1]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc12,"[-4, -3, -2, -1, 0, 1]"
C11377,KEGG,{},,0,[0],[],,[0]
C11378,KEGG,"{u'e-': 476, u'H': 90, u'C': 59, u'O': 4}","InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",0,[90],[],COC1=C(OC)C(=O)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(C)C1=O,[0]
C11379,KEGG,"{u'e-': 158, u'H': 23, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1",2,"[21, 22, 23, 24]","[13.88, 9.15, 3.86]",O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12,"[-1, 0, 1, 2]"
C11380,KEGG,"{u'e-': 88, u'H': 10, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",1,"[9, 10]",[8.27],COc1c(O)ccc(c1)C(=O)C,"[-1, 0]"
C11381,KEGG,"{u'e-': 132, u'H': 20, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",1,"[19, 20]",[9.35],C[NH+]1C2CCC1CC(C2)OC(=O)c1ccccc1,"[0, 1]"
C11382,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1",0,[16],[],CC1=CC[C@@H]2[C@H](C1)C2(C)C,[0]
C11383,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1",0,[14],[],CC(=C)[C@H]1CC=C(C)C(=O)C1,[0]
C11384,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1",0,[18],[],C[C@@H](CCC=C(C)C)CC=O,[0]
C11385,KEGG,{},,0,[0],[],,[0]
C11386,KEGG,"{u'e-': 88, u'H': 20, u'C': 10, u'O': 1}","InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1",0,[20],[],C[C@H](CCO)CCC=C(C)C,[0]
C11387,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)C2CCC(C)(C2)C1=O,[0]
C11388,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1",0,[18],[],CC(=CCC[C@@](C)(O)C=C)C,[0]
C11389,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1",0,[18],[],CC(=CCC[C@](C)(O)C=C)C,[0]
C11390,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1",0,[18],[],CC(C)[C@H]1CC[C@H](C)CC1=O,[0]
C11391,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1",0,[16],[],CC(C)[C@@H]1CC=C(C)C=C1,[0]
C11392,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1",0,[16],[],CC(C)[C@H]1CCC(=C)C=C1,[0]
C11393,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1",0,[18],[],CC1=CC[C@H](CC1)C(C)(C)O,[0]
C11394,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3",0,[14],[],CC1=CCC2C(=O)C1C2(C)C,[0]
C11395,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1",0,[16],[],CC(=C)[C@@H]1CC=C(C)[C@H](O)C1,[0]
C11396,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1",0,[18],[],C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C,[0]
C11397,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1",0,[18],[],C[C@@H]1CC[C@H](C[C@@H]1O)C(=C)C,[0]
C11398,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1",0,[16],[],C[C@@H]1CC[C@H](CC1=O)C(=C)C,[0]
C11399,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1",0,[18],[],C[C@H]1CC[C@H](C[C@@H]1O)C(=C)C,[0]
C11400,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1",0,[18],[],C[C@H]1CC[C@H](C[C@H]1O)C(=C)C,[0]
C11401,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1",0,[16],[],C[C@H]1CC[C@H](CC1=O)C(=C)C,[0]
C11402,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1",0,[16],[],C[C@@H]1CC[C@H](CC(=O)O1)C(=C)C,[0]
C11403,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1",0,[16],[],C[C@H]1CC[C@H](COC1=O)C(=C)C,[0]
C11404,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m1/s1",0,"[17, 18]",[4.92],CC(O)CC[C@H](CC(=O)[O-])C(=C)C,"[-1, 0]"
C11405,KEGG,"{u'e-': 100, u'H': 15, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1",0,"[15, 16]",[4.76],CC(=C)[C@H](CCC(=O)C)CC(=O)[O-],"[-1, 0]"
C11406,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m1/s1",0,"[17, 18]",[4.88],CC(CC[C@H](CO)C(=C)C)C(=O)[O-],"[-1, 0]"
C11407,KEGG,"{u'e-': 490, u'C': 31, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26?,30-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(=C)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11408,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1",0,[16],[],CC(=C)[C@H]1CC=C(C)[C@@H](O)C1,[0]
C11409,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1",0,[16],[],CC(=C)[C@H]1CC=C(C)[C@H](O)C1,[0]
C11410,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1",0,[18],[],C[C@@H]1CC[C@@H](C[C@@H]1O)C(=C)C,[0]
C11411,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1",0,[18],[],C[C@@H]1CC[C@@H](C[C@H]1O)C(=C)C,[0]
C11412,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1",0,[16],[],C[C@@H]1CC[C@@H](CC1=O)C(=C)C,[0]
C11413,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1",0,[18],[],C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C,[0]
C11414,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1",0,[16],[],C[C@@H]1CC[C@@H](CC(=O)O1)C(=C)C,[0]
C11415,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1",0,[16],[],C[C@H]1CC[C@@H](CC1=O)C(=C)C,[0]
C11416,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1",0,[18],[],C[C@H]1CC[C@@H](C[C@H]1O)C(=C)C,[0]
C11417,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m0/s1",0,"[17, 18]",[4.92],CC(O)CC[C@@H](CC(=O)[O-])C(=C)C,"[-1, 0]"
C11418,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1",0,[16],[],C[C@H]1CC[C@@H](COC1=O)C(=C)C,[0]
C11419,KEGG,"{u'e-': 100, u'H': 15, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1",0,"[15, 16]",[4.76],CC(=C)[C@@H](CCC(=O)C)CC(=O)[O-],"[-1, 0]"
C11420,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m0/s1",0,"[17, 18]",[4.88],CC(CC[C@@H](CO)C(=C)C)C(=O)[O-],"[-1, 0]"
C11421,KEGG,"{u'e-': 490, u'C': 31, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26?,30+/m0/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(=C)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11422,KEGG,"{u'e-': 94, u'H': 10, u'C': 14}",InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,0,[10],[],c1ccc2c(ccc3ccccc23)c1,[0]
C11425,KEGG,"{u'e-': 126, u'H': 9, u'C': 14, u'O': 4}","InChI=1S/C14H10O4/c15-13(16)14(17)8-7-10-6-5-9-3-1-2-4-11(9)12(10)18-14/h1-8,17H,(H,15,16)",1,"[8, 9, 10]","[10.63, 3.19]",OC1(Oc2c(ccc3ccccc23)C=C1)C(=O)[O-],"[-2, -1, 0]"
C11426,KEGG,"{u'e-': 126, u'H': 9, u'C': 14, u'O': 4}","InChI=1S/C14H10O4/c15-12(14(17)18)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16/h1-8,16H,(H,17,18)/b8-7+",1,"[8, 9, 10]","[8.47, 3.18]",Oc1c(C=CC(=O)C(=O)[O-])ccc2ccccc12,"[-2, -1, 0]"
C11427,KEGG,"{u'e-': 90, u'H': 8, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H",1,"[7, 8]",[8.01],Oc1c(C=O)ccc2ccccc12,"[-1, 0]"
C11428,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1",1,"[11, 12]",[13.14],O[C@@H]1[C@@H](O)c2ccccc2c2ccccc12,"[-1, 0]"
C11429,KEGG,"{u'e-': 102, u'H': 10, u'C': 14, u'O': 1}","InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+",0,[10],[],O1[C@H]2[C@@H]1c1ccccc1c1ccccc21,[0]
C11430,KEGG,"{u'e-': 102, u'H': 10, u'C': 14, u'O': 1}","InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H",1,"[9, 10]",[9.37],Oc1cc2ccccc2c2ccccc12,"[-1, 0]"
C11431,KEGG,"{u'e-': 102, u'H': 10, u'C': 14, u'O': 1}","InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1",0,[10],[],O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12,[0]
C11432,KEGG,"{u'e-': 102, u'H': 10, u'C': 14, u'O': 1}","InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H",1,"[9, 10]",[9.57],Oc1c2ccc3ccccc3c2ccc1,"[-1, 0]"
C11433,KEGG,"{u'e-': 110, u'H': 12, u'C': 15, u'O': 1}","InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3",0,[12],[],COc1c2ccc3ccccc3c2ccc1,[0]
C11434,KEGG,"{u'e-': 114, u'H': 11, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1",1,"[10, 11, 12, 13]","[12.9, 6.51, 1.49]",C[C@](O)(CO)[C@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C11435,KEGG,"{u'e-': 272, u'C': 14, u'H': 23, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.89, 13.03, 12.4, 5.92, 3.34, 2.54, 1.77]",C[C@](O)(CO)[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C11436,KEGG,"{u'e-': 312, u'C': 14, u'H': 22, u'O': 17, u'N': 3, u'P': 3}","InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1",1,"[21, 22, 23, 24, 25, 26, 27, 28]","[12.57, 6.37, 5.73, 3.34, 2.55, 1.85, 1.05]",C[C@@](CO)(OP(=O)([O-])[O-])[C@H](O)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C11437,KEGG,"{u'e-': 112, u'H': 9, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1",1,"[8, 9, 10, 11]","[12.32, 6.5, 1.48]",CC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C11438,KEGG,"{u'e-': 442, u'C': 43, u'Cl': 1, u'H': 44, u'O': 13, u'N': 3}","InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35?,36?,38?,41+,43+/m0/s1",5,"[39, 40, 41, 42, 43, 44, 45, 46]","[13.83, 12.35, 9.29, 8.63, 8.06, 5.42, 3.19]",COc1cc(C(=O)O[C@H]2COC(=O)C[C@H]([NH3+])c3cc(Cl)c(O[C@@H]4C#CC=C2C#CC2=CC=C[C@]42O[C@H]2OC(C)(C)C(C(O)C2O)[NH+](C)C)c(O)c3)c2[nH]c(=O)c(=C)oc2c1,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C11439,KEGG,{},,0,[0],[],,[0]
C11440,KEGG,{},,0,[0],[],,[0]
C11441,KEGG,"{u'e-': 434, u'C': 43, u'Cl': 1, u'H': 44, u'O': 12, u'N': 3}","InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/b23-9+/t29-,32-,33+,36?,37?,38?,41+,43+/m0/s1",4,"[40, 41, 42, 43, 44, 45, 46]","[13.83, 12.35, 8.93, 8.31, 5.42, 3.19]",COc1cc(C(=O)O[C@H]2COC(=O)C[C@H]([NH3+])c3cc(Cl)c(O[C@@H]4C#CC=C2C#CC2=CC=C[C@]42O[C@H]2OC(C)(C)C(C(O)C2O)[NH+](C)C)cc3)c2[nH]c(=O)c(=C)oc2c1,"[-2, -1, 0, 1, 2, 3, 4]"
C11442,KEGG,"{u'e-': 444, u'C': 43, u'Cl': 1, u'H': 46, u'O': 13, u'N': 3}","InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34?,35?,37?,38+,41+,43+/m0/s1",4,"[42, 43, 44, 45, 46, 47, 48]","[12.36, 9.31, 8.63, 8.07, 5.43, 3.31]",COc1cc(C(=O)O[C@H]2COC(=O)C[C@H]([NH3+])c3cc(Cl)c(O[C@@H]4c5c(cc2cc5)C2=CC=C[C@]42O[C@H]2OC(C)(C)C(C(O)C2O)[NH+](C)C)c(O)c3)c2[nH]c(=O)c(=C)oc2c1,"[-2, -1, 0, 1, 2, 3, 4]"
C11443,KEGG,"{u'e-': 436, u'C': 43, u'Cl': 1, u'H': 46, u'O': 12, u'N': 3}","InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/t29-,32-,35?,36?,37?,38+,41+,43+/m0/s1",3,"[43, 44, 45, 46, 47, 48]","[12.36, 8.94, 8.31, 5.43, 3.31]",COc1cc(C(=O)O[C@H]2COC(=O)C[C@H]([NH3+])c3cc(Cl)c(O[C@@H]4c5c(cc2cc5)C2=CC=C[C@]42O[C@H]2OC(C)(C)C(C(O)C2O)[NH+](C)C)cc3)c2[nH]c(=O)c(=C)oc2c1,"[-1, 0, 1, 2, 3, 4]"
C11444,KEGG,{},,0,[0],[],,[0]
C11445,KEGG,"{u'e-': 108, u'H': 8, u'C': 14, u'O': 2}","InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+",0,[8],[],C1OC1/C/1=C/C#CC2OC32C=CC=C3C#C1,[0]
C11446,KEGG,"{u'e-': 118, u'H': 10, u'C': 14, u'O': 3}","InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1",1,"[9, 10]",[13.39],OC[C@H](O)/C/1=C/C#C[C@@H]2O[C@]32C=CC=C3C#C1,"[-1, 0]"
C11447,KEGG,"{u'e-': 310, u'C': 19, u'H': 32, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/t10-,11+,12+,13?,14+,15-,17+/m0/s1",4,"[28, 29, 30, 31, 32, 33, 34]","[13.8, 12.35, 8.58, 7.57, 3.18, 1.73]",C[NH+](C)[C@H]1C(O)[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)OC1(C)C,"[-5, -4, -3, -2, -1, 0, 1]"
C11448,KEGG,"{u'e-': 512, u'C': 32, u'H': 39, u'O': 20, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C32H43N8O20P3S/c1-15-28(44)39-21-17(9-16(54-4)10-18(21)57-15)31(46)64-8-7-34-20(41)5-6-35-29(45)25(43)32(2,3)12-56-63(52,53)60-62(50,51)55-11-19-24(59-61(47,48)49)23(42)30(58-19)40-14-38-22-26(33)36-13-37-27(22)40/h9-10,13-14,19,23-25,30,42-43H,1,5-8,11-12H2,2-4H3,(H,34,41)(H,35,45)(H,39,44)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,23-,24-,25?,30-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.03, 5.37, 4.9, 4.38, 3.72, 3.09, 1.89, 0.82]",COc1cc(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)c2[nH]c(=O)c(=C)oc2c1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C11449,KEGG,{},,0,[0],[],,[0]
C11453,KEGG,"{u'e-': 144, u'H': 10, u'C': 5, u'O': 9, u'P': 2}","InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1",1,"[9, 10, 11, 12]","[13.13, 3.24, 1.83]",C[C@@]1(CO)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O,"[-3, -2, -1, 0]"
C11455,KEGG,"{u'e-': 228, u'H': 46, u'C': 29, u'O': 1}","InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1",0,[46],[],C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C11456,KEGG,"{u'e-': 98, u'H': 11, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1",1,"[10, 11, 12]","[13.34, 4.28]",CC(C(=O)[O-])C1=CC=C[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C11457,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)",1,"[8, 9, 10]","[9.47, 4.21]",Oc1cccc(CCC(=O)[O-])c1,"[-2, -1, 0]"
C11458,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+",0,[16],[],CC=CC(=O)C[N+](C)(C)C,[1]
C11459,KEGG,"{u'e-': 80, u'H': 18, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1",0,[18],[],CCCC(=O)C[N+](C)(C)C,[1]
C11460,KEGG,"{u'e-': 292, u'C': 17, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/t8-,9+,10+,11-,12+,15+/m0/s1",3,"[21, 22, 23, 24, 25, 26]","[13.2, 10.57, 7.62, 3.18, 1.73]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C11461,KEGG,"{u'e-': 294, u'C': 17, u'H': 28, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10+,11-,12+,13-,15+/m0/s1",4,"[24, 25, 26, 27, 28, 29, 30]","[13.81, 12.35, 8.96, 7.6, 3.18, 1.73]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)[C@@H]([NH3+])[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C11462,KEGG,"{u'e-': 274, u'C': 19, u'H': 23, u'O': 10, u'N': 6, u'P': 1}","InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/t9-,12+,14+,15+,18+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26]","[12.97, 12.36, 9.29, 6.98, 4.98, 0.76]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)[C@@H]([NH3+])Cc4cc(O)c(O)cc4)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1, 2, 3]"
C11463,KEGG,{},,0,[0],[],,[0]
C11464,KEGG,{},,0,[0],[],,[0]
C11465,KEGG,"{u'e-': 88, u'H': 6, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)",2,"[4, 5, 6, 7, 8]","[11.44, 10.07, 5.57, 1.93]",Nc1c(cc(O)cc1O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C11466,KEGG,"{u'e-': 96, u'H': 8, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)",1,"[7, 8, 9, 10]","[10.22, 5.29, 1.91]",COc1cc(C(=O)[O-])c(N)c(O)c1,"[-2, -1, 0, 1]"
C11467,KEGG,"{u'e-': 132, u'H': 10, u'C': 11, u'O': 6, u'N': 1}","InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)",2,"[8, 9, 10, 11]","[12.61, 8.31, 3.08]",COc1cc(C(=O)[O-])c(NC(=O)C(=O)C)c(O)c1,"[-3, -2, -1, 0]"
C11468,KEGG,"{u'e-': 122, u'H': 8, u'C': 11, u'O': 5, u'N': 1}","InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)",0,"[8, 9, 10, 11]","[6.56, 3.5, 2.01]",COc1cc(C(=O)[O-])c2[nH]c(=O)c(=C)oc2c1,"[-1, 0, 1, 2]"
C11469,KEGG,"{u'e-': 710, u'C': 55, u'I': 1, u'H': 75, u'O': 21, u'N': 3, u'S': 4}","InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26?,27?,28?,30?,31?,33-,34?,35?,36?,40?,42?,43?,44?,47?,48?,50?,52?,53+,55-/m0/s1",5,"[70, 71, 72, 73, 74, 75, 76, 77]","[13.56, 13.08, 12.56, 12.04, 9.26, 4.54, 3.23]",CC[NH2+]C1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(C)O[C@@H]1O[C@H]1C#CC=CC#C[C@]2(O)CC(=O)C(=C1C2=CCSSSC)NC(=O)OC,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11471,KEGG,"{u'e-': 278, u'H': 18, u'C': 30, u'O': 9, u'N': 1}","InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1",5,"[13, 14, 15, 16, 17, 18, 19]","[13.38, 11.61, 10.26, 8.98, 8.29, 3.37]",COC1=C([C@H](C)[C@@]23O[C@]42[C@H]1C#C/C=C\C#CC3Nc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(O)cc41)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C11472,KEGG,"{u'e-': 192, u'H': 12, u'C': 7, u'O': 13, u'P': 2}","InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[13.64, 13.01, 12.19, 6.69, 6.04, 1.66, 0.99]",O[C@H](COP(=O)([O-])[O-])[C@H]1OC(OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C11473,KEGG,"{u'e-': 96, u'H': 12, u'C': 5, u'S': 3, u'N': 1}","InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3",1,"[11, 12]",[8.07],C[NH+](C)C1CSSSC1,"[0, 1]"
C11474,KEGG,"{u'e-': 80, u'H': 12, u'C': 5, u'S': 2, u'N': 1}","InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3",1,"[11, 12]",[8.36],C[NH+](C)C1CSSC1,"[0, 1]"
C11475,KEGG,{},,0,[0],[],,[0]
C11476,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2",2,"[8, 9, 10]","[13.42, 12.33]",OCC(O)C(O)C(O)C=O,"[-2, -1, 0]"
C11477,KEGG,{},,0,[0],[],,[0]
C11478,KEGG,{},,0,[0],[],,[0]
C11480,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+",0,[10],[],CC(=O)C=CC=C(C)C=O,[0]
C11481,KEGG,"{u'e-': 42, u'H': 1, u'S': 1, u'O': 3}","InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1",1,"[0, 1, 2]","[7.3, 1.7]",OS(=O)[O-],"[-2, -1, 0]"
C11482,KEGG,{},,0,[0],[],,[0]
C11483,KEGG,"{u'e-': 174, u'H': 24, u'C': 19, u'O': 2, u'N': 3}","InChI=1S/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)",2,"[22, 23, 24]","[12.89, 8.53]",CC[NH2+]CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C,"[-1, 0, 1]"
C11484,KEGG,"{u'e-': 158, u'H': 20, u'C': 17, u'O': 2, u'N': 3}","InChI=1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)",2,"[18, 19, 20]","[12.89, 7.98]",Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)C[NH3+])cc1,"[-1, 0, 1]"
C11485,KEGG,"{u'e-': 128, u'H': 16, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)",0,"[16, 17]",[2.96],Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,"[0, 1]"
C11486,KEGG,"{u'e-': 150, u'H': 18, u'C': 17, u'O': 2, u'N': 2}","InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)",0,"[18, 19, 20]","[5.23, 0.74]",CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C11487,KEGG,"{u'e-': 88, u'H': 13, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)",0,"[13, 14, 15]","[6.78, 4.47]",CCNC(=O)Cc1ccccc1,"[0, 1, 2]"
C11488,KEGG,"{u'e-': 48, u'H': 7, u'C': 3, u'O': 2, u'N': 1}","InChI=1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3",0,[7],[],CN(CO)C=O,[0]
C11489,KEGG,"{u'e-': 32, u'H': 5, u'C': 2, u'O': 1, u'N': 1}","InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)",1,"[4, 5]",[13.82],CNC=O,"[-1, 0]"
C11490,KEGG,"{u'e-': 116, u'C': 7, u'H': 11, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1",0,"[11, 12, 13, 14, 15, 16]","[6.02, 4.91, 3.74, 3.02, 0.88]",CNC(=O)SC[C@H](NC(=O)C)C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C11491,KEGG,"{u'e-': 114, u'H': 11, u'C': 13, u'O': 3}","InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)",0,"[11, 12]",[4.03],CC(Oc1cc2ccccc2cc1)C(=O)[O-],"[-1, 0]"
C11492,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3",0,[14],[],COC(=O)C(C)Oc1cc2ccccc2cc1,[0]
C11493,KEGG,"{u'e-': 194, u'C': 13, u'F': 3, u'H': 9, u'Cl': 2, u'O': 3, u'N': 3}","InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)",0,"[9, 10]",[3.2],Cc1nn(c(=O)n1C(F)F)c1c(F)cc(Cl)c(CC(Cl)C(=O)[O-])c1,"[-1, 0]"
C11494,KEGG,"{u'e-': 154, u'H': 20, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)",0,"[20, 21]",[0.17],COC(=O)c1c(cc(C)cc1)C1=NC(=O)C(C)(N1)C(C)C,"[0, 1]"
C11495,KEGG,"{u'e-': 154, u'H': 20, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)",0,"[20, 21]",[0.23],COC(=O)c1c(ccc(C)c1)C1=NC(=O)C(C)(N1)C(C)C,"[0, 1]"
C11496,KEGG,"{u'e-': 106, u'H': 11, u'C': 5, u'S': 2, u'O': 4}","InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1",0,[11],[],C[C@@H](O)CSCCS(=O)(=O)[O-],[-1]
C11497,KEGG,"{u'e-': 104, u'H': 9, u'C': 5, u'S': 2, u'O': 4}","InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)",0,[9],[],CC(=O)CSCCS(=O)(=O)[O-],[-1]
C11498,KEGG,"{u'e-': 106, u'H': 11, u'C': 5, u'S': 2, u'O': 4}","InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1",0,[11],[],C[C@H](O)CSCCS(=O)(=O)[O-],[-1]
C11499,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1",1,"[3, 4, 5]","[13.68, 2.76]",O[C@H](CS(=O)(=O)[O-])C(=O)[O-],"[-3, -2, -1]"
C11500,KEGG,"{u'e-': 138, u'H': 11, u'C': 10, u'O': 4, u'N': 5}","InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",2,"[9, 10, 11, 12]","[13.88, 12.41, 4.99]",Nc1c2ncn([C@@H]3O[C@H](C=O)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C11501,KEGG,"{u'e-': 146, u'H': 10, u'C': 10, u'O': 5, u'N': 5}","InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1",1,"[9, 10, 11, 12]","[12.49, 4.99, 3.14]",Nc1c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)[O-])c2ncn1,"[-2, -1, 0, 1]"
C11502,KEGG,"{u'e-': 514, u'C': 34, u'H': 58, u'O': 24, u'N': 4, u'S': 2}","InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13-,14?,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30?,33+,34?/m0/s1",4,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[13.75, 13.29, 12.9, 12.45, 5.91, 5.31, 3.6, 2.98]",CC(=O)N[C@@H](CSSC[C@H](NC(=O)C)C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)NC1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C11503,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)",2,"[5, 6, 7]","[12.66, 9.6]",Oc1c(O)c2ccccc2nc1,"[-2, -1, 0]"
C11504,KEGG,"{u'e-': 92, u'H': 9, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)",2,"[7, 8, 9]","[12.78, 9.8]",Cc1nc2ccccc2c(O)c1O,"[-2, -1, 0]"
C11505,KEGG,"{u'e-': 24, u'H': 6, u'C': 3}","InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",0,[6],[],CC=C,[0]
C11506,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}","InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1",0,[6],[],C[C@@H]1CO1,[0]
C11507,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}","InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1",0,[6],[],C[C@H]1CO1,[0]
C11508,KEGG,"{u'e-': 228, u'H': 46, u'C': 29, u'O': 1}","InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1",0,[46],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3,[0]
C11509,KEGG,"{u'e-': 238, u'H': 48, u'C': 29, u'O': 2}","InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29+/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)C3CC[C@]12C,[0]
C11510,KEGG,"{u'e-': 106, u'H': 5, u'C': 7, u'O': 1, u'Cl': 3}","InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3",0,[5],[],COc1c(Cl)cc(Cl)cc1Cl,[0]
C11511,KEGG,"{u'e-': 78, u'H': 6, u'C': 4, u'O': 5, u'N': 1}","InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1",2,"[4, 5, 6, 7, 8]","[13.72, 9.08, 3.36, 2.57]",[NH3+][C@@H]([C@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C11512,KEGG,"{u'e-': 122, u'H': 20, u'C': 13, u'O': 3}","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",0,[20],[],CC/C=C\C[C@@H]1[C@@H](CC(=O)OC)CCC1=O,[0]
C11513,KEGG,"{u'e-': 246, u'H': 52, u'C': 31, u'O': 1}","InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1",0,[52],[],C[C@H](CC[C@@H](C)C(=C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C,[0]
C11514,KEGG,"{u'e-': 98, u'H': 6, u'C': 7, u'O': 6}","InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+",0,"[6, 7, 8]","[3.93, 3.01]",COC(=O)/C(=C/C(=O)[O-])/CC(=O)[O-],"[-2, -1, 0]"
C11515,KEGG,"{u'e-': 98, u'H': 6, u'C': 7, u'O': 6}","InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+",0,"[6, 7, 8]","[4.29, 3.51]",COC(=O)C/C(=C\C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C11516,KEGG,"{u'e-': 182, u'H': 14, u'C': 9, u'O': 12, u'P': 1}","InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4+,5-,6+,7+,9-/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[13.2, 12.21, 6.13, 3.4, 1.04]",OC[C@H]1O[C@H](O[C@@H](COP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C11519,KEGG,"{u'e-': 70, u'H': 13, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)",1,"[12, 13]",[13.2],O=CNC1CCCCC1,"[-1, 0]"
C11520,KEGG,"{u'e-': 60, u'H': 12, u'C': 7, u'N': 1}","InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2",0,[12],[],C#[N+]C1CCCCC1,[1]
C11521,KEGG,"{u'e-': 326, u'C': 15, u'H': 21, u'O': 19, u'N': 2, u'P': 2, u'S': 1}","InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.69, 12.71, 12.09, 7.59, 3.18, 1.73]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O,"[-7, -6, -5, -4, -3, -2, -1]"
C11522,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1",0,[48],[],CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C11523,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1",0,[50],[],C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)\C(C)C,[0]
C11524,KEGG,{},,0,[0],[],,[0]
C11525,KEGG,{},,0,[0],[],,[0]
C11526,KEGG,"{u'e-': 376, u'H': 7, u'C': 6, u'O': 27, u'P': 7}","InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.44, 6.0, 5.64, 5.21, 1.38, 0.94, 0.58, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-12, -11, -10, -9, -8, -7, -6, -5, -4]"
C11527,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)",2,"[5, 6, 7, 8]","[13.71, 9.48, 3.3]",OC(C(=O)[O-])c1ccc(O)cc1,"[-3, -2, -1, 0]"
C11529,KEGG,{},,0,[0],[],,[0]
C11531,KEGG,{},,0,[0],[],,[0]
C11535,KEGG,"{u'e-': 166, u'H': 20, u'C': 11, u'O': 10}","InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.79, 13.29, 12.74, 12.16, 11.25]",O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C11536,KEGG,"{u'e-': 128, u'C': 3, u'H': 3, u'O': 9, u'P': 1, u'S': 1}","InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1",0,"[3, 4, 5, 6]","[6.01, 3.03, 0.86]",[O-]C(=O)[C@H](CS(=O)(=O)[O-])OP(=O)([O-])[O-],"[-4, -3, -2, -1]"
C11537,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",1,"[3, 4, 5]","[13.68, 2.76]",O[C@@H](CS(=O)(=O)[O-])C(=O)[O-],"[-3, -2, -1]"
C11538,KEGG,"{u'e-': 454, u'H': 38, u'C': 42, u'O': 16, u'N': 4}","InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[4.87, 4.5, 4.24, 4.02, 3.82, 3.6, 3.34, 2.97]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=Cc3c(CC(=O)[O-])c(CCC(=O)[O-])c([nH]3)C=c3[nH]c(=CC4=NC(=CC1=N2)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])c(CC(=O)[O-])c3CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11539,KEGG,"{u'e-': 464, u'H': 42, u'C': 43, u'O': 16, u'N': 4}","InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-1/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[5.12, 4.74, 4.49, 4.27, 4.06, 3.85, 3.59, 3.22]",CC1c2c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]3)C=C3N=C(C=C4N=C1[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])[nH]2,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11540,KEGG,"{u'e-': 472, u'H': 45, u'C': 44, u'O': 16, u'N': 4}","InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1",1,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[8.8, 4.97, 4.6, 4.33, 4.1, 3.87, 3.61, 3.24]",CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N1)Cc1c(CCC(=O)[O-])c(CC(=O)[O-])c(CC2=NC(=C3)[C@@](C)(CC(=O)[O-])[C@@H]2CCC(=O)[O-])[nH]1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11541,KEGG,"{u'e-': 480, u'H': 47, u'C': 45, u'O': 16, u'N': 4}","InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1",1,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[9.06, 4.98, 4.61, 4.34, 4.11, 3.89, 3.62, 3.25]",CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=NC(=CC2=N[C@@](C)(CC4=NC(=C3)[C@@](C)(CC(=O)[O-])C4CCC(=O)[O-])C(=C2CCC(=O)[O-])CC(=O)[O-])[C@](C)(CCC(=O)[O-])C1CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11542,KEGG,"{u'e-': 474, u'H': 46, u'C': 44, u'O': 16, u'N': 4}","InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[5.12, 4.75, 4.49, 4.28, 4.08, 3.86, 3.61, 3.24]",C[C@]1(CC(=O)[O-])C(CCC(=O)[O-])C2=NC1=CC1=N[C@@](C)(C3=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=N3)CC3=N[C@@](C)(C2)C(=C3CCC(=O)[O-])CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11543,KEGG,"{u'e-': 476, u'H': 48, u'C': 44, u'O': 16, u'N': 4}","InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[5.13, 4.77, 4.51, 4.3, 4.1, 3.88, 3.63, 3.26]",C[C@@]1(CCC(=O)[O-])[C@@H](CC(=O)[O-])[C@H]2N=C1CC1=N[C@@](C)(CC3=NC(=CC4=N[C@]2(C)[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])C3CCC(=O)[O-])C(=C1CCC(=O)[O-])CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11544,KEGG,"{u'e-': 142, u'H': 15, u'C': 9, u'O': 9}","InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7+,9?/m1/s1",2,"[13, 14, 15, 16]","[13.19, 12.21, 3.35]",OCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C11545,KEGG,"{u'e-': 470, u'H': 53, u'C': 45, u'O': 14, u'N': 4}","InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1",1,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[9.03, 5.1, 4.73, 4.46, 4.23, 4.0, 3.74, 3.36]",CC1C2=N[C@@](C)(CC3=NC(=C(C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])C3CCC(=O)[O-])C(=C2CCC(=O)[O-])C,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11546,KEGG,"{u'e-': 136, u'H': 18, u'C': 9, u'O': 8}","InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1",2,"[16, 17, 18]","[13.17, 12.21]",OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C11547,KEGG,{},,0,[0],[],,[0]
C11548,KEGG,{},,0,[0],[],,[0]
C11549,KEGG,{},,0,[0],[],,[0]
C11550,KEGG,{},,0,[0],[],,[0]
C11551,KEGG,{},,0,[0],[],,[0]
C11552,KEGG,{},,0,[0],[],,[0]
C11553,KEGG,{},,0,[0],[],,[0]
C11554,KEGG,{},,0,[0],[],,[0]
C11555,KEGG,"{u'e-': 256, u'H': 8, u'C': 6, u'O': 18, u'P': 4}","InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1",0,"[8, 9, 10, 11, 12, 13, 14, 15, 16]","[6.58, 6.14, 5.77, 5.32, 1.51, 1.07, 0.69, 0.24]",O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C11556,KEGG,{},,0,[0],[],,[0]
C11557,KEGG,{},,0,[0],[],,[0]
C11560,KEGG,"{u'e-': 170, u'H': 21, u'C': 20, u'O': 1, u'N': 3}","InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3",0,"[21, 22]",[3.33],Cc1nn(CC(O)Cn2c3c(cccc3)c3c2cccc3)c(C)c1,"[0, 1]"
C11561,KEGG,"{u'e-': 212, u'C': 22, u'Cl': 1, u'H': 19, u'O': 2, u'N': 4}","InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)",0,"[19, 20]",[3.24],Cc1cc(OCC(=[NH+]c2cc3nn(nc3cc2)c2ccccc2)[O-])cc(C)c1Cl,"[0, 1]"
C11562,KEGG,"{u'e-': 192, u'C': 19, u'Cl': 1, u'H': 18, u'O': 1, u'N': 5}","InChI=1S/C19H18ClN5O/c1-11-3-8-15-12(2)22-19(23-16(15)9-11)25-18(21)24-17(26)10-13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26)",0,"[18, 19, 20, 21]","[4.53, 2.49, 1.2]",Cc1ccc2c(C)nc(N=C(N)NC(=O)Cc3ccc(Cl)cc3)nc2c1,"[0, 1, 2, 3]"
C11563,KEGG,"{u'e-': 208, u'H': 21, u'C': 25, u'O': 2, u'N': 3}","InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3",0,"[21, 22]",[1.82],COc1c(OC)cc2c3c(ncc2c1)n(nc3Cc1ccccc1)c1ccccc1,"[0, 1]"
C11564,KEGG,"{u'e-': 196, u'H': 18, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)",1,"[17, 18, 19, 20]","[8.64, 3.46, 0.48]",Cc1ccc(OCC(=O)Nc2cc(c3nc4ccccc4o3)c(O)cc2)cc1,"[-1, 0, 1, 2]"
C11565,KEGG,"{u'e-': 144, u'H': 15, u'C': 18, u'N': 3}","InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2",0,"[15, 16]",[5.93],C=CCn1c2nc(cn2c2ccccc12)c1ccccc1,"[0, 1]"
C11566,KEGG,"{u'e-': 156, u'C': 16, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2}","InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3",0,[13],[],COc1ccccc1c1nc(Cc2ccc(Cl)cc2)no1,[0]
C11567,KEGG,"{u'e-': 180, u'H': 19, u'C': 18, u'S': 2, u'N': 3}","InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)",0,"[19, 20]",[2.92],Nc1c2c3c(CCCC3)sc2nc(SCCc2ccccc2)n1,"[0, 1]"
C11568,KEGG,"{u'e-': 186, u'H': 17, u'C': 22, u'O': 2, u'N': 3}","InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3",0,"[17, 18]",[1.64],CCOC(=O)Cn1c2c(cccc2)c2c1nc1cc3ccccc3cc1n2,"[0, 1]"
C11569,KEGG,"{u'e-': 172, u'H': 15, u'C': 20, u'O': 2, u'N': 3}","InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H",2,"[13, 14, 15, 16]","[9.08, 8.41, 0.19]",Oc1ccccc1c1nn(c(n1)c1ccccc1O)c1ccccc1,"[-2, -1, 0, 1]"
C11570,KEGG,"{u'e-': 142, u'C': 13, u'Cl': 1, u'H': 9, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3",0,[9],[],Cc1ccc(s1)c1nnc(o1)c1ccccc1Cl,[0]
C11571,KEGG,"{u'e-': 142, u'H': 16, u'C': 16, u'S': 1, u'N': 2}","InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3",0,"[16, 17]",[4.17],Cc1ccc(cc1)c1cn2c(sc3c2CCCC3)n1,"[0, 1]"
C11572,KEGG,{},,0,[0],[],,[0]
C11573,KEGG,"{u'e-': 208, u'H': 26, u'C': 25, u'O': 4}","InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3",1,"[25, 26, 27]","[7.95, 6.22]",CC(=CCc1c(O)c(CC=C(C)C)c2oc(cc(O)c2c1=O)c1ccccc1)C,"[-1, 0, 1]"
C11574,KEGG,"{u'e-': 208, u'H': 26, u'C': 25, u'O': 4}","InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/b17-12+",1,"[25, 26, 27]","[8.0, 6.39]",CC(=CCC/C(=C/Cc1c(O)cc2oc(cc(O)c2c1=O)c1ccccc1)/C)C,"[-1, 0, 1]"
C11575,KEGG,"{u'e-': 208, u'H': 26, u'C': 25, u'O': 4}","InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/b17-12+",1,"[25, 26, 27]","[8.13, 6.41]",CC(=CCC/C(=C/Cc1c2oc(cc(O)c2c(=O)cc1O)c1ccccc1)/C)C,"[-1, 0, 1]"
C11576,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3",2,"[16, 17, 18, 19]","[9.96, 7.79, 6.2]",CC(=CCc1c(O)cc2oc(c(O)c(O)c2c1=O)c1ccccc1)C,"[-2, -1, 0, 1]"
C11577,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3",1,"[11, 12, 13]","[7.98, 6.38]",COc1c(oc2cc(=O)cc(O)c2c1O)c1ccccc1,"[-1, 0, 1]"
C11578,KEGG,"{u'e-': 186, u'H': 20, u'C': 21, u'O': 5}","InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3",1,"[19, 20, 21]","[7.93, 6.21]",COc1c(oc2c(CC=C(C)C)c(O)cc(=O)c2c1O)c1ccccc1,"[-1, 0, 1]"
C11579,KEGG,"{u'e-': 186, u'H': 20, u'C': 21, u'O': 5}","InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3",1,"[19, 20, 21]","[7.92, 6.17]",COc1c(oc2c(c(O)cc(=O)c2c1O)C(C)(C)C=C)c1ccccc1,"[-1, 0, 1]"
C11580,KEGG,"{u'e-': 194, u'H': 19, u'C': 21, u'O': 6}","InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3",2,"[17, 18, 19, 20]","[9.92, 7.91, 6.17]",COc1ccc(cc1)c1c(O)c(=O)c2c(o1)c(c([O-])cc2O)C(C)(C)C=C,"[-3, -2, -1, 0]"
C11581,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3",2,"[16, 17, 18, 19]","[9.95, 7.91, 6.17]",CC(C)(C=C)c1c2oc(c(O)c(O)c2c(=O)cc1O)c1ccccc1,"[-2, -1, 0, 1]"
C11582,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'N': 2, u'Cl': 1}","InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H",0,"[7, 8]",[5.08],NNc1ccccc1Cl,"[0, 1]"
C11583,KEGG,"{u'e-': 296, u'C': 17, u'Cl': 2, u'H': 30, u'O': 8, u'N': 5, u'P': 1, u'S': 1}","InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)",2,"[28, 29, 30, 31, 32, 33, 34, 35]","[11.92, 9.53, 5.64, 4.36, 3.48, 1.89, 1.32]",[NH3+]C(CCC(=[OH+])NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11584,KEGG,"{u'e-': 184, u'H': 15, u'C': 16, u'O': 9}","InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1",2,"[13, 14, 15, 16]","[13.27, 12.22, 2.97]",Cc1cc(=O)oc2c1ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])c2,"[-3, -2, -1, 0]"
C11585,KEGG,"{u'e-': 132, u'H': 7, u'C': 10, u'S': 1, u'O': 6}","InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)",0,[7],[],Cc1cc(=O)oc2c1ccc(OS(=O)(=O)[O-])c2,[-1]
C11586,KEGG,"{u'e-': 168, u'H': 15, u'C': 16, u'O': 7}","InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1",2,"[13, 14, 15, 16]","[13.27, 12.22, 3.57]",O[C@@H]1[C@@H](O)[C@H](Oc2cccc3ccccc23)O[C@@H]([C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C11587,KEGG,"{u'e-': 326, u'H': 41, u'C': 31, u'O': 7, u'N': 6}","InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48]","[5.84, 4.83, 4.36, 3.95, 3.44, 2.71, 2.09]",CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11588,KEGG,"{u'e-': 98, u'H': 11, u'C': 9, u'O': 4}","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1",1,"[10, 11, 12]","[13.34, 4.38]",O[C@H]1C=CC=C(CCC(=O)[O-])[C@H]1O,"[-2, -1, 0]"
C11589,KEGG,"{u'e-': 344, u'C': 32, u'H': 37, u'O': 7, u'N': 6, u'S': 1}","InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1",1,"[36, 37, 38, 39, 40, 41, 42]","[13.59, 4.95, 4.48, 4.08, 3.6, 2.42]",CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1,"[-2, -1, 0, 1, 2, 3, 4]"
C11590,KEGG,"{u'e-': 420, u'H': 57, u'C': 45, u'O': 9, u'N': 3}","InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3",0,[57],[],CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C,[0]
C11591,KEGG,"{u'e-': 232, u'C': 16, u'H': 8, u'O': 6, u'N': 2, u'S': 4}","InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+",0,"[8, 9]",[0.23],[O-]S(=O)(=O)c1c(C=Cc2c(cc(cc2)N=C=S)S(=O)(=O)[O-])ccc(c1)N=C=S,"[-2, -1]"
C11592,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3",0,[10],[],CCOC(=O)OC(=O)OCC,[0]
C11593,KEGG,"{u'e-': 158, u'C': 16, u'H': 17, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)",1,"[16, 17, 18, 19]","[9.26, 5.81, 5.16]",CN=c1[nH]c2c(s1)c(C)c(O)c(C)c2Cc1cnccc1,"[-1, 0, 1, 2]"
C11594,KEGG,"{u'e-': 198, u'C': 16, u'H': 16, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)",0,"[16, 17, 18]","[5.65, 5.04]",CN=c1[nH]c2c(s1)c(C)c(OS(=O)(=O)[O-])c(C)c2Cc1cnccc1,"[-1, 0, 1]"
C11595,KEGG,"{u'e-': 250, u'C': 22, u'H': 24, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1",2,"[22, 23, 24, 25, 26, 27]","[13.27, 12.22, 5.75, 5.12, 2.96]",CN=c1[nH]c2c(s1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])c(C)c2Cc1cnccc1,"[-3, -2, -1, 0, 1, 2]"
C11596,KEGG,"{u'e-': 234, u'C': 21, u'H': 30, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1",0,"[30, 31, 32, 33, 34, 35, 36]","[5.03, 4.49, 4.02, 3.5, 2.46, 0.85]",CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5]"
C11597,KEGG,"{u'e-': 282, u'C': 25, u'F': 1, u'H': 30, u'O': 9, u'N': 3}","InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1",3,"[27, 28, 29, 30, 31, 32]","[13.27, 12.21, 8.77, 2.65, 0.05]",CC1CN(CC[NH2+]1)c1c(F)c(C)c2c(=O)c(cn(C3CC3)c2c1)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C11598,KEGG,"{u'e-': 18, u'H': 3, u'O': 1, u'N': 1}","InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2",0,"[3, 4]",[3.94],NO,"[0, 1]"
C11599,KEGG,"{u'e-': 314, u'C': 28, u'I': 1, u'H': 17, u'O': 5, u'N': 5}","InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/p+1/i29-2",2,"[15, 16, 17, 18]","[8.09, 7.37, 3.61]",COC(=O)c1ccccc1c1c2ccc(=NC(=O)c3c([O-])c([125I])c(cc3)N=[N+]=[N-])cc2oc2c1ccc(N)c2,"[-3, -2, -1, 0]"
C11600,KEGG,"{u'e-': 302, u'C': 26, u'I': 1, u'H': 27, u'O': 3, u'N': 6}","InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/t14-,15?,22-,25+/m0/s1/i27-2",3,"[24, 25, 26, 27, 28, 29]","[13.9, 9.36, 8.52, 3.86, 2.08]",CC[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2c(NC(=O)c3cc([125I])c(cc3[O-])N=[N+]=[N-])cccc12,"[-3, -2, -1, 0, 1, 2]"
C11601,KEGG,"{u'e-': 178, u'H': 23, u'C': 21, u'S': 1, u'N': 2}","InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1",0,[23],[],CC[n+]1c(sc2ccccc12)C=CC=Cc1ccc(cc1)N(C)C,[1]
C11602,KEGG,"{u'e-': 238, u'H': 32, u'C': 25, u'O': 2, u'N': 6}","InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1",2,"[30, 31, 32, 33, 34, 35]","[11.99, 9.5, 4.25, 3.42, 1.1]",NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1cc2ccccc2cc1,"[0, 1, 2, 3, 4, 5]"
C11603,KEGG,"{u'e-': 304, u'C': 23, u'Cl': 1, u'H': 33, u'O': 8, u'N': 5, u'S': 1}","InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17?,18-/m0/s1",2,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[9.83, 9.22, 5.72, 4.49, 3.73, 2.99, 1.92, 1.32]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(CC([NH3+])C(=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C11604,KEGG,"{u'e-': 264, u'H': 45, u'C': 23, u'O': 5, u'N': 6}","InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/t16?,17?,18-/m0/s1",1,"[44, 45, 46, 47, 48, 49, 50]","[12.08, 4.74, 4.18, 3.64, 1.85, 0.49]",CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C=O,"[0, 1, 2, 3, 4, 5, 6]"
C11605,KEGG,"{u'e-': 170, u'C': 11, u'H': 10, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1",0,"[10, 11, 12]","[4.84, 2.41]",CC(=O)N[C@@H](CSc1c(cc(cc1)N(=O)=O)N(=O)=O)C(=O)[O-],"[-1, 0, 1]"
C11606,KEGG,"{u'e-': 334, u'H': 47, u'C': 32, u'O': 5, u'N': 8}","InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)",2,"[45, 46, 47, 48, 49, 50, 51]","[12.87, 11.87, 6.14, 4.67, 4.02, 3.43]",CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccccc1)C(=O)N,"[-1, 0, 1, 2, 3, 4, 5]"
C11607,KEGG,"{u'e-': 428, u'H': 69, u'C': 41, u'O': 8, u'N': 7}","InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)",1,"[68, 69, 70, 71, 72, 73, 74, 75]","[12.71, 6.34, 5.0, 4.5, 4.11, 3.74, 3.28]",CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11608,KEGG,"{u'e-': 258, u'H': 29, u'C': 26, u'O': 9}","InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/t18?,19-,20-,21+,22-,24-/m0/s1",2,"[27, 28, 29, 30]","[13.27, 12.21, 3.17]",CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C11609,KEGG,"{u'e-': 396, u'H': 67, u'C': 40, u'O': 11}","InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1",1,"[66, 67, 68]","[11.11, 4.07]",CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)[O-])O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C,"[-2, -1, 0]"
C11610,KEGG,"{u'e-': 366, u'H': 60, u'C': 33, u'O': 9, u'N': 5}","InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29-/m0/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.14, 5.52, 4.86, 4.46, 4.12, 3.71, 2.63, 2.01]",CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C11611,KEGG,"{u'e-': 136, u'H': 16, u'C': 12, u'O': 6}","InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1",2,"[14, 15, 16]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C11612,KEGG,{},,0,[0],[],,[0]
C11613,KEGG,{},,0,[0],[],,[0]
C11614,KEGG,{},,0,[0],[],,[0]
C11615,KEGG,"{u'e-': 460, u'H': 54, u'C': 45, u'O': 10, u'N': 8}","InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)",1,"[53, 54, 55, 56, 57, 58, 59, 60]","[9.05, 6.25, 4.97, 4.12, 3.16, 2.21, 0.56]",CCC1NC(=O)C(NC(=O)c2c(O)cccn2)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11616,KEGG,"{u'e-': 452, u'H': 52, u'C': 44, u'O': 10, u'N': 8}","InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)",1,"[51, 52, 53, 54, 55, 56, 57, 58]","[9.05, 6.24, 4.76, 4.07, 3.15, 2.21, 0.56]",CCC1NC(=O)C(NC(=O)c2c(O)cccn2)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11617,KEGG,"{u'e-': 452, u'H': 52, u'C': 44, u'O': 10, u'N': 8}","InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)",1,"[51, 52, 53, 54, 55, 56, 57, 58]","[9.05, 6.22, 4.97, 4.12, 3.14, 2.21, 0.61]",CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)NC(=O)C1NC(=O)c1c(O)cccn1)c1ccccc1,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C11618,KEGG,"{u'e-': 250, u'H': 30, u'C': 22, u'O': 5, u'N': 7}","InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16?,18+,22+;;/m0../s1",2,"[28, 29, 30, 31, 32, 33]","[12.97, 9.56, 4.8, 3.12, 0.58]",COc1ccc(C[C@H]([NH3+])C(=O)NC2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1,"[-1, 0, 1, 2, 3, 4]"
C11619,KEGG,"{u'e-': 178, u'H': 26, u'C': 14, u'O': 7, u'N': 2}","InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13?,14+;;/m1../s1",3,"[23, 24, 25, 26, 27]","[13.28, 9.4, 8.58, 6.91]",C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)C(O[C@H](C)CC3=O)O[C@@H]2[C@H]1O,"[-1, 0, 1, 2, 3]"
C11620,KEGG,"{u'e-': 180, u'H': 13, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3",3,"[10, 11, 12, 13, 14]","[10.46, 8.57, 7.83, 6.38]",COc1cc(cc(OC)c1O)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C11621,KEGG,"{u'e-': 140, u'H': 12, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3",1,"[11, 12]",[7.37],COc1cc(=O)c2c(O)cc(oc2c1)c1ccccc1,"[-1, 0]"
C11622,KEGG,"{u'e-': 206, u'C': 24, u'Cl': 1, u'H': 24, u'O': 1, u'N': 2}","InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1",0,"[24, 25, 26]","[1.2, 0.25]",CN(C)c1cc2[o+]c3cc(ccc3c(c3ccc(CCl)cc3)c2cc1)N(C)C,"[1, 2, 3]"
C11623,KEGG,"{u'e-': 138, u'H': 26, u'C': 16, u'O': 2}","InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3",0,[26],[],CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,[0]
C11624,KEGG,"{u'e-': 286, u'H': 50, u'C': 26, u'O': 10}","InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3",0,[50],[],CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO,[0]
C11625,KEGG,{},,0,[0],[],,[0]
C11626,KEGG,"{u'e-': 434, u'H': 60, u'C': 46, u'O': 9, u'N': 4}","InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1",3,"[57, 58, 59, 60]","[10.87, 8.86, 8.26]",CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C11627,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/4O.V/q;;;;-3,0,[2],[],O,[0]
C11628,KEGG,"{u'e-': 72, u'H': 10, u'C': 7, u'N': 3}","InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H",1,"[9, 10, 11]","[12.57, 2.62]",NC(=[NH2+])c1ccc(N)cc1,"[0, 1, 2]"
C11629,KEGG,"{u'e-': 274, u'C': 25, u'H': 34, u'O': 8, u'N': 1, u'S': 1}","InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1",0,"[34, 35, 36, 37, 38, 39]","[6.09, 5.05, 4.44, 3.86, 1.09]",CC(=O)NC(CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C11630,KEGG,"{u'e-': 310, u'H': 34, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41]","[6.56, 6.04, 5.53, 4.51, 4.06, 3.67, 3.17]",CC1=C(C=C)C(=O)N[C@@H]1CC1=NC(=Cc2c(CCC(=O)[O-])c(C)c([nH]2)C=C2NC(=O)C(=C2C=C)C)C(=C1C)CCC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C11631,KEGG,"{u'e-': 146, u'H': 9, u'C': 10, u'O': 6, u'N': 4}","InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1",2,"[7, 8, 9, 10]","[12.55, 11.61, 2.98]",O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)C(=O)[O-],"[-3, -2, -1, 0]"
C11632,KEGG,"{u'e-': 186, u'H': 22, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15?,17-,18-,21+/m0/s1",0,"[22, 23]",[5.58],COC(=O)[C@@]1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3CC1/C(=C\C)/CN23,"[0, 1]"
C11633,KEGG,"{u'e-': 156, u'H': 20, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13?,15-,17-,18-/m0/s1",0,"[20, 21]",[6.04],C/C=C\1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2CC1[C@@H]3C=O,"[0, 1]"
C11634,KEGG,"{u'e-': 156, u'H': 20, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13?,15-,17+,18+/m1/s1",0,"[20, 21]",[6.04],C/C=C\1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2CC1[C@H]3C=O,"[0, 1]"
C11635,KEGG,"{u'e-': 158, u'H': 23, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13?,15-,17+,18+/m1/s1",0,"[23, 24]",[6.77],C/C=C\1/C[NH+]2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2CC1[C@H]3CO,"[1, 2]"
C11636,KEGG,"{u'e-': 192, u'H': 23, u'C': 16, u'O': 9}","InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1",2,"[21, 22, 23, 24]","[13.2, 12.21, 4.33]",C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C11637,KEGG,"{u'e-': 214, u'H': 37, u'C': 24, u'O': 4}","InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",0,"[37, 38]",[4.67],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C11638,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)",1,"[6, 7, 8, 9]","[7.77, 6.23, 1.21]",[NH3+]CC(=O)COP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C11639,KEGG,"{u'e-': 316, u'H': 34, u'C': 27, u'O': 15}","InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1",0,[34],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]2[C@@H]1CC=C2COC(=O)C,[0]
C11640,KEGG,"{u'e-': 248, u'H': 34, u'C': 21, u'O': 11}","InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1",2,"[32, 33, 34]","[13.19, 12.21]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12,"[-2, -1, 0]"
C11641,KEGG,"{u'e-': 424, u'H': 58, u'C': 46, u'O': 8, u'N': 4}","InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1",3,"[55, 56, 57, 58]","[10.87, 8.78, 8.13]",CCC1=C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C11642,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13-,19+,20+,21+/m1/s1",1,"[24, 25]",[8.7],COC(=O)C1C[C@@]2(C=CC[NH+]3CC[C@@]4([C@H]23)C1=Nc1ccccc41)[C@@H](C)O,"[0, 1]"
C11643,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1",2,"[23, 24, 25]","[9.74, 8.87]",CC[C@@]12CC(C(=O)OC)C3=Nc4c(ccc(O)c4)[C@]43CC[NH+](CC=C1)[C@@H]24,"[-1, 0, 1]"
C11644,KEGG,"{u'e-': 224, u'H': 26, u'C': 17, u'O': 12}","InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1",4,"[22, 23, 24, 25, 26]","[13.77, 13.31, 12.86, 12.15]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]12O,"[-4, -3, -2, -1, 0]"
C11645,KEGG,"{u'e-': 224, u'H': 28, u'C': 18, u'O': 11}","InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1",3,"[25, 26, 27, 28]","[13.31, 12.72, 12.1]",CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C,"[-3, -2, -1, 0]"
C11646,KEGG,"{u'e-': 288, u'H': 34, u'C': 25, u'O': 13}","InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1",0,[34],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]2[C@@H](C)CC[C@H]12,[0]
C11647,KEGG,"{u'e-': 280, u'H': 31, u'C': 24, u'O': 13}","InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15+,17+,18+,19+,20-,21+,23-,24-/m0/s1",0,"[31, 32]",[4.29],C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC=C2C(=O)[O-],"[-1, 0]"
C11648,KEGG,"{u'e-': 200, u'H': 26, u'C': 17, u'O': 9}","InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1",2,"[24, 25, 26]","[13.2, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)CC[C@H]12,"[-2, -1, 0]"
C11649,KEGG,"{u'e-': 192, u'H': 23, u'C': 16, u'O': 9}","InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",2,"[21, 22, 23, 24]","[13.2, 12.21, 4.33]",C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C11650,KEGG,"{u'e-': 288, u'H': 34, u'C': 25, u'O': 13}","InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16-,18-,19-,20-,21+,22-,24+,25+/m1/s1",0,[34],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]2[C@H](C)CC[C@H]12,[0]
C11651,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1",1,"[15, 16]",[12.1],C[C@@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C,"[-1, 0]"
C11652,KEGG,"{u'e-': 184, u'H': 24, u'C': 16, u'O': 8}","InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1",2,"[22, 23, 24]","[13.2, 12.21]",C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O,"[-2, -1, 0]"
C11653,KEGG,"{u'e-': 184, u'H': 24, u'C': 16, u'O': 8}","InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1",2,"[22, 23, 24]","[13.2, 12.21]",C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O,"[-2, -1, 0]"
C11654,KEGG,"{u'e-': 190, u'H': 22, u'C': 16, u'O': 9}","InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1",2,"[20, 21, 22]","[13.19, 12.21]",OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3CC=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C11655,KEGG,"{u'e-': 306, u'H': 30, u'C': 26, u'O': 15}","InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1",0,[30],[],CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(COC(=O)C)[C@@H]24)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C,[0]
C11656,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1",2,"[24, 25, 26]","[13.2, 12.21]",C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C,"[-2, -1, 0]"
C11657,KEGG,"{u'e-': 266, u'H': 34, u'C': 24, u'O': 11}","InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17+,18+,19+,20+,21-,22+,23-,24-/m0/s1",0,[34],[],C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC=C2C,[0]
C11658,KEGG,"{u'e-': 266, u'H': 34, u'C': 24, u'O': 11}","InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1",0,[34],[],C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC=C2C,[0]
C11659,KEGG,"{u'e-': 216, u'H': 26, u'C': 17, u'O': 11}","InChI=1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1",2,"[24, 25, 26]","[13.19, 12.21]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C[C@H]12,"[-2, -1, 0]"
C11660,KEGG,"{u'e-': 224, u'H': 26, u'C': 17, u'O': 12}","InChI=1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10?,11+,12-,13+,14-,16+,17+/m1/s1",3,"[23, 24, 25, 26]","[13.25, 12.57, 12.01]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](CO)OC(O)C[C@H]12,"[-3, -2, -1, 0]"
C11661,KEGG,"{u'e-': 200, u'H': 23, u'C': 16, u'O': 10}","InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8+,9+,10+,11+,12-,13+,15-,16-/m0/s1",2,"[21, 22, 23, 24]","[13.19, 12.21, 4.26]",C[C@H]1[C@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C11662,KEGG,"{u'e-': 296, u'H': 34, u'C': 25, u'O': 14}","InChI=1S/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1",0,[34],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12,[0]
C11663,KEGG,"{u'e-': 318, u'H': 36, u'C': 27, u'O': 15}","InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1",0,[36],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]2[C@@H](C)[C@H](C[C@H]12)OC(=O)C,[0]
C11664,KEGG,"{u'e-': 286, u'H': 32, u'C': 25, u'O': 13}","InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1",0,[32],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]2[C@@H]1CC=C2C,[0]
C11665,KEGG,"{u'e-': 286, u'H': 32, u'C': 25, u'O': 13}","InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,16,18-22,24-25H,1,7-8,10H2,2-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1",0,[32],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]2[C@@H]1CCC2=C,[0]
C11666,KEGG,"{u'e-': 296, u'H': 36, u'C': 26, u'O': 13}","InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1",0,[36],[],C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC=C2COC(=O)C,[0]
C11667,KEGG,"{u'e-': 296, u'H': 36, u'C': 26, u'O': 13}","InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1",0,[36],[],C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OC=C2COC(=O)C,[0]
C11668,KEGG,"{u'e-': 294, u'H': 32, u'C': 25, u'O': 14}","InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,18+,19+,20+,21-,22+,24-,25-/m0/s1",0,[32],[],COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]2[C@@H](C)C(=O)C[C@H]12,[0]
C11669,KEGG,"{u'e-': 294, u'H': 32, u'C': 25, u'O': 14}","InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1",0,[32],[],CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(=O)C)[C@@H]4O[C@@H]4[C@@H]23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C,[0]
C11670,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1",2,"[24, 25, 26]","[13.2, 12.21]",C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C,"[-2, -1, 0]"
C11671,KEGG,"{u'e-': 184, u'H': 22, u'C': 15, u'O': 9}","InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1",3,"[19, 20, 21, 22]","[13.79, 13.11, 12.2]",CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@H]12,"[-3, -2, -1, 0]"
C11672,KEGG,"{u'e-': 190, u'H': 21, u'C': 16, u'O': 9}","InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",2,"[19, 20, 21, 22]","[13.2, 12.21, 4.3]",CC1=CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C11673,KEGG,"{u'e-': 198, u'H': 21, u'C': 16, u'O': 10}","InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",2,"[19, 20, 21, 22]","[13.19, 12.21, 4.22]",OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C11674,KEGG,"{u'e-': 222, u'H': 24, u'C': 17, u'O': 12}","InChI=1S/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16+,17+/m1/s1",3,"[21, 22, 23, 24]","[13.2, 12.26, 11.3]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O,"[-3, -2, -1, 0]"
C11675,KEGG,"{u'e-': 196, u'H': 27, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1",2,"[25, 26, 27]","[13.59, 8.94]",CC[C@@]12CC(C(=O)OC)C3=Nc4c(ccc(OC)c4)[C@]43CC[NH+](CC=C1)[C@@H]24,"[-1, 0, 1]"
C11676,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15?,17?,19-,20+,21-/m0/s1",1,"[24, 25]",[7.57],CC[C@@]12CC(C(=O)OC)C3=Nc4ccccc4[C@]43CC[NH+](CC3OC13)[C@@H]24,"[0, 1]"
C11677,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15?,17-,19-,20+,21+/m1/s1",1,"[24, 25]",[8.64],COC(=O)C1C[C@]2([C@@H](C)O)[C@@H]3OC3C[NH+]3CC[C@@]4([C@H]23)C1=Nc1ccccc41,"[0, 1]"
C11678,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/b17-12-/t13-,16-,19-/m0/s1",2,"[23, 24, 25]","[9.27, 8.39]",COC(=O)C(C=O)[C@@H](C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O,"[-1, 0, 1]"
C11679,KEGG,"{u'e-': 186, u'H': 23, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1",1,"[22, 23]",[8.51],COC(=O)C(C=O)[C@H]1C[C@H]2c3c(CC[N+]2=C[C@@H]1C=C)c1ccccc1[nH]3,"[0, 1]"
C11680,KEGG,"{u'e-': 186, u'H': 23, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1",0,"[23, 24]",[6.76],COC(=O)C1=CO[C@@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[1, 2]"
C11681,KEGG,"{u'e-': 186, u'H': 23, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1",0,"[23, 24]",[6.76],COC(=O)C1=CO[C@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[1, 2]"
C11682,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1",1,"[24, 25]",[7.6],COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[0, 1]"
C11683,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19+/m1/s1",1,"[24, 25]",[7.6],COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"[0, 1]"
C11684,KEGG,"{u'e-': 304, u'C': 27, u'H': 35, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1",2,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[9.84, 9.23, 4.93, 4.39, 3.94, 3.49, 2.97, 1.71]",CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C11685,KEGG,"{u'e-': 142, u'C': 13, u'Cl': 2, u'H': 16, u'O': 1, u'N': 1}","InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3",1,"[15, 16]",[8.4],C[NH+](CCCOc1c(Cl)cc(Cl)cc1)CC#C,"[0, 1]"
C11686,KEGG,"{u'e-': 130, u'C': 8, u'Cl': 2, u'H': 11, u'O': 2, u'N': 3}","InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)",1,"[10, 11]",[12.74],ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O,"[-1, 0]"
C11687,KEGG,"{u'e-': 24, u'H': 6, u'C': 2, u'N': 1}","InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",1,"[5, 6]",[8.04],C1C[NH2+]1,"[0, 1]"
C11688,KEGG,"{u'e-': 282, u'H': 29, u'C': 31, u'O': 4, u'N': 5}","InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30?,31-/m0/s1",2,"[27, 28, 29, 30, 31]","[12.93, 7.3, 5.24, 1.95]",CC(C)C[C@@H]1NC2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2n2c(=O)c3ccccc3nc12,"[-2, -1, 0, 1, 2]"
C11689,KEGG,"{u'e-': 204, u'C': 23, u'H': 35, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10+,18-12+/t19-,20+,21-,22+/m0/s1",0,"[35, 36]",[4.35],CO[C@H](CC/C(=C/C=C/CC/C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C)CC=C,"[0, 1]"
C11690,KEGG,"{u'e-': 110, u'H': 14, u'C': 11, u'N': 2, u'Cl': 1}","InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10-/m0/s1",1,"[13, 14]",[10.54],Clc1ncc(cc1)[C@H]1C[C@@H]2CC[C@@H]1[NH2+]2,"[0, 1]"
C11691,KEGG,"{u'e-': 190, u'H': 27, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1",1,"[26, 27]",[7.6],COC(=O)[C@@]1(CO)[C@H]2CC[NH+](C/C/2=C/C)CCc2c1[nH]c1ccccc21,"[0, 1]"
C11692,KEGG,"{u'e-': 168, u'H': 18, u'C': 11, u'O': 8, u'N': 3}","InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1",6,"[12, 13, 14, 15, 16, 17, 18]","[13.73, 13.19, 12.56, 11.92, 10.52, 9.91]",NC1=[NH+]C(O)C2C3OC4(O)O[C@@H](C(O)C2(N1)[C@@H]4O)C3(O)CO,"[-5, -4, -3, -2, -1, 0, 1]"
C11694,KEGG,"{u'e-': 186, u'C': 21, u'F': 1, u'H': 14, u'O': 2, u'N': 3}","InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)",1,"[13, 14, 15, 16]","[11.19, 4.6, 1.57]",NC(=O)c1cn(c2ccc(F)cc2)c2c(ccc(c2)c2ccncc2)c1=O,"[-1, 0, 1, 2]"
C11695,KEGG,"{u'e-': 192, u'H': 37, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-",0,"[37, 38, 39]","[6.37, 4.34]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO,"[0, 1, 2]"
C11696,KEGG,"{u'e-': 144, u'H': 23, u'C': 14, u'O': 3, u'N': 2}","InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m0/s1",1,"[22, 23, 24, 25]","[9.67, 5.36, 1.49]",CC(C)[NH2+]C[C@H](O)COc1ccc(NC(=O)C)cc1,"[0, 1, 2, 3]"
C11697,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1",1,"[17, 18]",[13.26],CC1(C)Oc2c(cc(cc2)C#N)[C@H]([C@@H]1O)N1CCCC1=O,"[-1, 0]"
C11698,KEGG,"{u'e-': 144, u'C': 16, u'F': 1, u'H': 25, u'O': 1, u'N': 1}","InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3",2,"[23, 24, 25]","[10.41, 9.23]",CCC[NH+](CCC)C1CCc2c(F)ccc(O)c2C1,"[-1, 0, 1]"
C11699,KEGG,"{u'e-': 228, u'C': 27, u'F': 1, u'H': 26, u'O': 3, u'N': 1}","InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1",0,"[26, 27]",[4.75],CC(C)c1c(C=C[C@@H]2C[C@@H](O)CC(=O)O2)c(cc(n1)c1ccccc1)c1ccc(F)cc1,"[0, 1]"
C11700,KEGG,"{u'e-': 290, u'H': 36, u'C': 29, u'O': 10}","InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1",2,"[34, 35, 36]","[13.59, 10.29]",CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C([C@@H](O)C1=O)C2(C)C)C,"[-2, -1, 0]"
C11701,KEGG,"{u'e-': 174, u'C': 13, u'Cl': 2, u'H': 12, u'O': 1, u'N': 6}","InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",1,"[11, 12, 13, 14]","[12.83, 2.56, 1.96]",OC(Cn1cncn1)(Cn1cncn1)c1c(Cl)cc(Cl)cc1,"[-1, 0, 1, 2]"
C11702,KEGG,"{u'e-': 168, u'C': 13, u'Cl': 2, u'H': 7, u'O': 4, u'S': 1}","InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)",0,"[7, 8]",[3.22],[O-]C(=O)COc1c(Cl)c(Cl)c(cc1)C(=O)c1cccs1,"[-1, 0]"
C11703,KEGG,"{u'e-': 114, u'H': 18, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",3,"[15, 16, 17, 18]","[12.65, 9.81, 8.96]",CC(C)[NH2+]C[C@H](O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C11704,KEGG,"{u'e-': 206, u'C': 17, u'F': 1, u'H': 12, u'O': 2, u'S': 2, u'Br': 1}","InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3",0,[12],[],CS(=O)(=O)c1ccc(cc1)c1c(sc(Br)c1)c1ccc(F)cc1,[0]
C11705,KEGG,"{u'e-': 196, u'C': 17, u'F': 4, u'H': 12, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3",0,[12],[],CS(=O)(=O)c1ccc(cc1)n1nc(cc1c1ccc(F)cc1)C(F)(F)F,[0]
C11706,KEGG,"{u'e-': 166, u'C': 18, u'F': 1, u'H': 17, u'O': 2, u'S': 1}","InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3",0,[17],[],CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1,[0]
C11707,KEGG,"{u'e-': 124, u'H': 20, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",1,"[19, 20]",[9.57],CC(C)[NH2+]CC(O)c1cc2ccccc2cc1,"[0, 1]"
C11708,KEGG,"{u'e-': 190, u'C': 17, u'H': 27, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)",1,"[26, 27, 28, 29]","[7.9, 6.19, 2.41]",CC[NH+]1CCCC1CNC(=O)c1c(OC)ccc(c1)S(=O)(=O)CC,"[0, 1, 2, 3]"
C11709,KEGG,"{u'e-': 194, u'C': 19, u'H': 27, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3",1,"[26, 27]",[7.61],CC[NH+]1CCCC1c1ccc([nH]1)c1c(OC)ccc(c1)S(=O)(=O)CC,"[0, 1]"
C11710,KEGG,"{u'e-': 214, u'H': 20, u'C': 25, u'O': 2, u'N': 4}","InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1",1,"[19, 20]",[9.04],CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1,"[-1, 0]"
C11711,KEGG,"{u'e-': 114, u'H': 11, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1",0,"[11, 12, 13]","[4.32, 3.48]",[O-]C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-],"[-2, -1, 0]"
C11712,KEGG,"{u'e-': 588, u'H': 76, u'C': 53, u'O': 12, u'N': 14}","InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1",1,"[75, 76, 77, 78, 79, 80, 81, 82, 83]","[11.89, 6.04, 5.49, 4.83, 4.39, 3.98, 3.58, 3.05]",CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C11713,KEGG,"{u'e-': 76, u'H': 8, u'C': 10, u'O': 1}","InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",1,"[7, 8]",[9.78],Oc1cc2ccccc2cc1,"[-1, 0]"
C11714,KEGG,"{u'e-': 76, u'H': 8, u'C': 10, u'O': 1}","InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",1,"[7, 8]",[9.6],Oc1cccc2ccccc12,"[-1, 0]"
C11715,KEGG,"{u'e-': 182, u'C': 20, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3",1,"[24, 25, 26]","[8.69, 0.43]",CC[NH+](CC)CCNc1c2c(=O)c3ccccc3sc2c(C)cc1,"[0, 1, 2]"
C11716,KEGG,"{u'e-': 130, u'H': 22, u'C': 13, u'N': 2, u'Cl': 1}","InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3",1,"[21, 22, 23]","[9.48, 2.12]",CC[NH+](CC)CCNc1cc(Cl)c(C)cc1,"[0, 1, 2]"
C11717,KEGG,"{u'e-': 246, u'C': 21, u'H': 36, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14?,17?/m0/s1",2,"[34, 35, 36, 37, 38, 39]","[12.7, 9.71, 5.14, 4.02, 1.92]",CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)CCC1=O)C(C)(C)C,"[-2, -1, 0, 1, 2, 3]"
C11718,KEGG,"{u'e-': 186, u'C': 18, u'Cl': 1, u'H': 15, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3",0,"[15, 16, 17]","[4.96, 1.59]",Cc1ncc(cc1)c1c(cc(Cl)cn1)c1ccc(cc1)S(=O)(=O)C,"[0, 1, 2]"
C11719,KEGG,"{u'e-': 178, u'C': 17, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3",0,"[13, 14, 15]","[4.26, 1.49]",CS(=O)(=O)c1ccc(cc1)c1c(ncc(Cl)c1)c1cnccc1,"[0, 1, 2]"
C11720,KEGG,"{u'e-': 186, u'H': 23, u'C': 18, u'O': 5, u'N': 2}","InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1",1,"[22, 23, 24, 25]","[7.83, 3.96, 3.13]",C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],"[-2, -1, 0, 1]"
C11721,KEGG,"{u'e-': 216, u'H': 31, u'C': 20, u'O': 7, u'N': 1}","InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15?,16+",0,"[31, 32, 33, 34, 35]","[5.75, 4.76, 4.23, 3.56]",COCCOCC(CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C11723,KEGG,"{u'e-': 126, u'H': 16, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",0,"[16, 17]",[2.86],CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,"[0, 1]"
C11724,KEGG,"{u'e-': 202, u'H': 14, u'C': 23, u'O': 6}","InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)",1,"[13, 14, 15, 16]","[11.12, 2.98, 2.38]",Oc1c(Cc2c(O)c(cc3ccccc23)C(=O)[O-])c2ccccc2cc1C(=O)[O-],"[-3, -2, -1, 0]"
C11725,KEGG,"{u'e-': 228, u'C': 22, u'Cl': 1, u'H': 29, u'O': 3, u'N': 4}","InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1",2,"[27, 28, 29, 30, 31]","[10.24, 9.08, 2.98, 0.21]",CN(C(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])c1c(cc(Cl)cc1)C(=O)c1ccccc1,"[0, 1, 2, 3, 4]"
C11726,KEGG,"{u'e-': 300, u'C': 27, u'Cl': 2, u'H': 42, u'O': 6, u'N': 2}","InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1",1,"[41, 42, 43, 44]","[13.64, 2.29, 0.24]",CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O,"[-1, 0, 1, 2]"
C11727,KEGG,"{u'e-': 218, u'C': 15, u'Cl': 2, u'H': 15, u'O': 8, u'N': 2}","InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1",1,"[14, 15, 16, 17, 18]","[13.64, 3.74, 2.12, 0.06]",O[C@@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)N(=O)=O,"[-2, -1, 0, 1, 2]"
C11728,KEGG,"{u'e-': 268, u'C': 18, u'Cl': 1, u'H': 33, u'O': 8, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13?,14-,15+,16+,18+/m0/s1",2,"[31, 32, 33, 34, 35, 36, 37]","[12.78, 7.99, 5.81, 3.09, 1.05, 0.39]",CCC[C@@H]1C[C@H]([NH+](C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP(=O)([O-])[O-])[C@@H](O)C1O,"[-3, -2, -1, 0, 1, 2, 3]"
C11729,KEGG,"{u'e-': 206, u'C': 19, u'H': 22, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1",0,"[22, 23, 24]","[5.47, 3.63]",CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1]"
C11730,KEGG,"{u'e-': 356, u'H': 32, u'C': 44, u'O': 4, u'N': 4}","InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-",4,"[28, 29, 30, 31, 32, 33, 34]","[10.32, 9.89, 9.54, 9.12, 5.6, 4.4]",Oc1cccc(c1)C1=C2CCC(=N2)C(=c2[nH]c(=C(C3=NC(=C(c4ccc1[nH]4)c1cc(O)ccc1)C=C3)c1cc(O)ccc1)cc2)c1cc(O)ccc1,"[-4, -3, -2, -1, 0, 1, 2]"
C11731,KEGG,"{u'e-': 80, u'C': 7, u'Cl': 1, u'H': 6, u'O': 1, u'N': 1}","InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",1,"[5, 6, 7]","[7.44, 5.63]",NC(=O)c1cc(Cl)ccc1,"[-1, 0, 1]"
C11732,KEGG,"{u'e-': 122, u'H': 15, u'C': 10, u'O': 4, u'P': 1}","InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",0,[15],[],CCOP(=O)(OCC)Oc1ccccc1,[0]
C11733,KEGG,"{u'e-': 146, u'H': 38, u'C': 16, u'N': 2}","InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",0,[38],[],C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,[2]
C11734,KEGG,"{u'e-': 216, u'C': 22, u'F': 1, u'H': 23, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",1,"[22, 23, 24, 25]","[7.37, 6.28, 2.25]",Fc1ccc(cc1)C(=O)C1CC[NH+](CCn2c([S-])[nH+]c3ccccc3c2=O)CC1,"[0, 1, 2, 3]"
C11735,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",1,"[8, 9, 10]","[10.43, 2.2]",CC[NH2+]CC(=O)[O-],"[-1, 0, 1]"
C11736,KEGG,"{u'e-': 128, u'C': 9, u'F': 1, u'H': 11, u'O': 5, u'N': 2}","InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",1,"[10, 11, 12]","[13.89, 5.95]",OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O,"[-1, 0, 1]"
C11737,KEGG,"{u'e-': 250, u'H': 21, u'C': 24, u'O': 6, u'N': 5}","InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1",1,"[20, 21, 22, 23, 24]","[7.81, 6.38, 4.1, 3.24]",Nc1nc2c(cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1,"[-3, -2, -1, 0, 1]"
C11738,KEGG,"{u'e-': 104, u'H': 14, u'C': 10, u'N': 2, u'Cl': 1}","InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",1,"[13, 14]",[8.87],Clc1cc(ccc1)N1CC[NH2+]CC1,"[0, 1]"
C11739,KEGG,"{u'e-': 140, u'H': 14, u'C': 15, u'O': 1, u'N': 4}","InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)",1,"[13, 14, 15, 16]","[10.02, 3.09, 0.03]",Cn1ccc2cc(NC(=O)Nc3cnccc3)ccc12,"[-1, 0, 1, 2]"
C11740,KEGG,"{u'e-': 154, u'H': 16, u'C': 17, u'O': 1, u'N': 4}","InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)",1,"[15, 16, 17]","[10.06, 3.05]",Cn1ccc2cc3c(CCN3C(=O)Nc3cnccc3)cc12,"[-1, 0, 1]"
C11741,KEGG,"{u'e-': 182, u'C': 16, u'F': 3, u'H': 14, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)",1,"[13, 14, 15]","[9.95, 3.02]",CSc1c(cc2N(CCc2c1)C(=O)Nc1cnccc1)C(F)(F)F,"[-1, 0, 1]"
C11742,KEGG,"{u'e-': 222, u'C': 22, u'F': 4, u'H': 17, u'O': 2, u'N': 3}","InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)",0,"[17, 18]",[4.67],COc1c(cc2N(CCc2c1)C(=O)Nc1cc(cc(F)c1)c1cnccc1)C(F)(F)F,"[0, 1]"
C11743,KEGG,"{u'e-': 222, u'C': 22, u'F': 3, u'H': 19, u'O': 2, u'N': 4}","InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)",1,"[18, 19, 20]","[8.87, 5.44]",Cc1cc2c(cc1C(F)(F)F)N(CC2)C(=O)Nc1cnc(Oc2c(C)nccc2)cc1,"[-1, 0, 1]"
C11744,KEGG,"{u'e-': 180, u'C': 12, u'H': 12, u'O': 2, u'N': 2, u'As': 2}","InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H",2,"[10, 11, 12, 13, 14]","[10.68, 10.08, 4.35, 3.6]",Nc1c(O)ccc(c1)[As]=[As]c1cc(N)c(O)cc1,"[-2, -1, 0, 1, 2]"
C11745,KEGG,"{u'e-': 184, u'C': 13, u'H': 11, u'O': 5, u'N': 3, u'S': 2}","InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)",1,"[10, 11, 12, 13, 14]","[13.74, 6.77, 3.36, 0.59]",[O-]C(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1,"[-3, -2, -1, 0, 1]"
C11746,KEGG,{},,0,[0],[],,[0]
C11747,KEGG,{},,0,[0],[],,[0]
C11748,KEGG,"{u'e-': 234, u'C': 19, u'F': 1, u'H': 16, u'Cl': 1, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",1,"[15, 16, 17, 18]","[13.59, 5.39, 3.73]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1c(Cl)cccc1F,"[-2, -1, 0, 1]"
C11749,KEGG,"{u'e-': 184, u'C': 16, u'H': 18, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1",0,"[18, 19, 20, 21, 22]","[5.39, 4.2, 3.44, 0.76]",CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3]"
C11750,KEGG,"{u'e-': 246, u'C': 22, u'H': 30, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1",1,"[29, 30, 31]","[8.63, 2.83]",CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O,"[0, 1, 2]"
C11751,KEGG,"{u'e-': 252, u'C': 24, u'H': 24, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1",1,"[23, 24, 25]","[8.63, 2.73]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12,"[0, 1, 2]"
C11752,KEGG,"{u'e-': 238, u'C': 23, u'H': 21, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1",0,"[21, 22, 23, 24]","[3.67, 3.02, 0.13]",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C11754,KEGG,"{u'e-': 216, u'C': 19, u'H': 17, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1",1,"[16, 17, 18, 19]","[12.82, 4.54, 3.24]",[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12,"[-1, 0, 1, 2]"
C11755,KEGG,"{u'e-': 204, u'C': 13, u'H': 14, u'O': 8, u'N': 2, u'S': 2}","InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/b4-3+/t6-,8+,10-/m0/s1",0,"[14, 15, 16, 17]","[5.77, 4.04, 3.24]",C[C@H](OS(=O)(=O)[O-])[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SC=CNC(=O)C,"[-2, -1, 0, 1]"
C11756,KEGG,{},,0,[0],[],,[0]
C11757,KEGG,{},,0,[0],[],,[0]
C11758,KEGG,"{u'e-': 272, u'H': 43, u'C': 26, u'O': 9}","InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1",1,"[42, 43, 44]","[13.1, 4.83]",C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C11760,KEGG,"{u'e-': 168, u'H': 30, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3",1,"[29, 30]",[10.06],CC[NH+](CC)CC(C)(C)COC(=O)C(CO)c1ccccc1,"[0, 1]"
C11761,KEGG,"{u'e-': 176, u'H': 36, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1",1,"[35, 36]",[13.69],CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,"[0, 1]"
C11762,KEGG,"{u'e-': 198, u'H': 30, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1",0,[30],[],CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C,[1]
C11763,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)",1,"[18, 19, 20, 21]","[8.97, 4.12, 2.55]",CNC(=O)Oc1cccc(c1)C(C)[NH+](C)C,"[0, 1, 2, 3]"
C11764,KEGG,"{u'e-': 74, u'C': 4, u'F': 1, u'H': 10, u'O': 2, u'P': 1}","InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3",0,[10],[],CC(C)OP(=O)(C)F,[0]
C11765,KEGG,"{u'e-': 74, u'H': 10, u'C': 7, u'O': 1, u'N': 2}","InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+",1,"[9, 10, 11, 12]","[11.92, 5.64, 1.29]",CN1C=CCC=C1/C=N/O,"[-1, 0, 1, 2]"
C11766,KEGG,"{u'e-': 136, u'H': 23, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1",1,"[22, 23]",[8.89],CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C,"[0, 1]"
C11767,KEGG,"{u'e-': 152, u'C': 14, u'H': 23, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3",0,"[23, 24]",[6.7],CCCCCCOc1nsnc1C1=CCCN(C)C1,"[0, 1]"
C11768,KEGG,"{u'e-': 98, u'H': 14, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1",3,"[11, 12, 13, 14]","[12.64, 9.63, 8.96]",C[C@H]([NH3+])[C@H](O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C11769,KEGG,"{u'e-': 154, u'C': 12, u'H': 21, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1",3,"[18, 19, 20, 21]","[9.67, 8.35, 7.86]",CC(C)[NH2+]C[C@H](O)c1cc(NS(=O)(=O)C)c(O)cc1,"[-2, -1, 0, 1]"
C11770,KEGG,"{u'e-': 130, u'H': 22, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1",2,"[20, 21, 22]","[10.12, 9.4]",CC(C)(C)[NH2+]C[C@H](O)c1cc(CO)c(O)cc1,"[-1, 0, 1]"
C11771,KEGG,"{u'e-': 178, u'H': 26, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/t13-,19+/m1/s1",2,"[24, 25, 26]","[10.13, 9.42]",COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cc(CO)c(O)cc2)cc1,"[-1, 0, 1]"
C11772,KEGG,"{u'e-': 130, u'C': 11, u'Cl': 2, u'H': 16, u'O': 1, u'N': 1}","InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1",1,"[15, 16]",[9.51],CC(C)[NH2+]C[C@H](O)c1cc(Cl)c(Cl)cc1,"[0, 1]"
C11773,KEGG,"{u'e-': 196, u'H': 24, u'C': 20, u'O': 4, u'N': 3}","InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)",2,"[22, 23, 24, 25, 26]","[9.64, 8.92, 4.85, 2.54]",OC(C[NH2+]CCNC(=O)Cc1ccc(O)cc1)COc1ccccc1C#N,"[-1, 0, 1, 2, 3]"
C11774,KEGG,"{u'e-': 178, u'H': 24, u'C': 17, u'O': 4, u'N': 3}","InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)",2,"[22, 23, 24]","[8.6, 7.62]",Cc1cn(CC[NH2+]CC(O)COc2ccccc2C)c(=O)[nH]c1=O,"[-1, 0, 1]"
C11775,KEGG,"{u'e-': 182, u'H': 26, u'C': 16, u'O': 5, u'N': 3}","InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)",2,"[24, 25, 26]","[9.92, 7.22]",OC(C[NH2+]CCNC(=O)N1CCOCC1)COc1ccc(O)cc1,"[-1, 0, 1]"
C11776,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3",2,"[12, 13, 14]","[10.36, 9.71]",CC([NH3+])Cc1cc(O)ccc1,"[-1, 0, 1]"
C11777,KEGG,"{u'e-': 96, u'H': 13, u'C': 9, u'O': 1, u'N': 3}","InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)",1,"[12, 13, 14, 15]","[13.66, 3.82, 2.9]",CC(C)NNC(=O)c1ccncc1,"[-1, 0, 1, 2]"
C11778,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",2,"[20, 21, 22]","[13.78, 9.13]",C[NH+]1CC[C@]23[C@H]4Oc5c(OC(=O)C)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35,"[-1, 0, 1]"
C11779,KEGG,"{u'e-': 160, u'H': 22, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1",2,"[20, 21, 22]","[10.26, 9.12]",CO[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3C)c(O)cc4,"[-1, 0, 1]"
C11780,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",2,"[22, 23, 24]","[10.26, 9.12]",CCO[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3C)c(O)cc4,"[-1, 0, 1]"
C11781,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",2,"[20, 21, 22]","[10.19, 9.08]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)C)c35,"[-1, 0, 1]"
C11782,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",2,"[20, 21, 22]","[10.29, 9.24]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2CC[C@@H]4O)c35,"[-1, 0, 1]"
C11783,KEGG,"{u'e-': 190, u'H': 27, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13-,19+,20+,21+/m1/s1",1,"[26, 27]",[9.78],COC(=O)C1C[C@@]2(CCC[NH+]3CC[C@@]4([C@H]23)C1=Nc1ccccc41)[C@@H](C)O,"[0, 1]"
C11784,KEGG,"{u'e-': 212, u'H': 29, u'C': 23, u'O': 4, u'N': 2}","InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14-,21+,22+,23+/m1/s1",1,"[28, 29]",[9.95],COC(=O)C1C[C@@]2(CCC[NH+]3CC[C@@]4([C@H]23)C1=Nc1ccccc41)[C@@H](C)OC(=O)C,"[0, 1]"
C11785,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",3,"[15, 16, 17, 18]","[13.78, 10.47, 9.77]",O[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH2+]3)c(O)cc4,"[-2, -1, 0, 1]"
C11786,KEGG,"{u'e-': 160, u'H': 19, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1",2,"[17, 18, 19, 20]","[13.78, 9.81, 2.75]",CN1(=O)CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35,"[-2, -1, 0, 1]"
C11787,KEGG,"{u'e-': 166, u'H': 22, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1",3,"[19, 20, 21, 22]","[13.78, 10.2, 8.81]",O[C@H]1C=C[C@H]2[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3CC=C)c(O)cc4,"[-2, -1, 0, 1]"
C11788,KEGG,"{u'e-': 132, u'H': 24, u'C': 17, u'N': 1}","InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16+,17-/m0/s1",1,"[23, 24]",[10.0],C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31,"[0, 1]"
C11789,KEGG,"{u'e-': 126, u'H': 22, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15+/m0/s1",2,"[20, 21, 22]","[10.42, 9.58]",C[C@H]1[C@H]2Cc3c(cc(O)cc3)[C@]1(C)CC[NH+]2C,"[-1, 0, 1]"
C11790,KEGG,"{u'e-': 174, u'H': 28, u'C': 22, u'O': 1, u'N': 1}","InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1",2,"[26, 27, 28]","[10.86, 9.96]",C[C@H]1[C@H]2Cc3c(cc(O)cc3)[C@]1(C)CC[NH+]2CCc1ccccc1,"[-1, 0, 1]"
C11791,KEGG,"{u'e-': 172, u'H': 30, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1",2,"[28, 29, 30]","[10.47, 9.67]",CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3c1cc(O)cc3)C2(C)C,"[-1, 0, 1]"
C11792,KEGG,"{u'e-': 134, u'H': 22, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",2,"[20, 21, 22]","[9.44, 8.09]",CCC(=O)C1(CC[NH+](C)CC1)c1cc(O)ccc1,"[-1, 0, 1]"
C11793,KEGG,"{u'e-': 222, u'H': 34, u'C': 25, u'O': 4, u'N': 1}","InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22+,23-,24+,25-/m1/s1",2,"[32, 33, 34]","[10.21, 8.99]",CCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@]21CC[NH+](C)[C@@H]3C5,"[-1, 0, 1]"
C11794,KEGG,"{u'e-': 230, u'H': 36, u'C': 26, u'O': 4, u'N': 1}","InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",2,"[34, 35, 36]","[10.42, 9.63]",CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4c5c(O[C@@H]2[C@@]35CC[NH+]1CC1CC1)c(O)cc4,"[-1, 0, 1]"
C11795,KEGG,"{u'e-': 162, u'H': 26, u'C': 19, u'O': 2, u'N': 1}","InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17-,19+/m0/s1",2,"[24, 25, 26]","[7.82, 7.04]",CC[C@@]12CC[NH+](CC3CC3)[C@@H]([C@@H]1C)C(=O)c1c2cc(O)cc1,"[-1, 0, 1]"
C11796,KEGG,"{u'e-': 196, u'C': 19, u'Cl': 2, u'H': 27, u'O': 1, u'N': 2}","InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3",1,"[26, 27]",[9.65],CN(C1CCCCC1[NH+]1CCCC1)C(=O)Cc1cc(Cl)c(Cl)cc1,"[0, 1]"
C11797,KEGG,"{u'e-': 206, u'C': 22, u'F': 1, u'H': 20, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)",1,"[19, 20, 21, 22]","[7.32, 4.8, 3.62]",CN1C(CNC(=O)c2cscc2)CN=C(c2ccccc2F)c2ccccc12,"[-1, 0, 1, 2]"
C11798,KEGG,"{u'e-': 154, u'H': 24, u'C': 17, u'O': 1, u'N': 3}","InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",1,"[23, 24, 25]","[8.76, 5.32]",COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1,"[0, 1, 2]"
C11799,KEGG,"{u'e-': 106, u'H': 14, u'C': 8, u'S': 1, u'N': 4}","InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)",2,"[12, 13, 14, 15]","[13.59, 7.38, 1.91]",CNC(=S)NCCCc1c[nH]cn1,"[-2, -1, 0, 1]"
C11800,KEGG,"{u'e-': 122, u'H': 14, u'C': 8, u'S': 2, u'N': 4}","InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13)",1,"[13, 14, 15, 16]","[12.72, 6.87, 1.42]",CNC(=S)NCCSCc1c[nH]cn1,"[-1, 0, 1, 2]"
C11801,KEGG,"{u'e-': 122, u'H': 19, u'C': 10, u'S': 1, u'N': 4}","InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)",1,"[18, 19, 20]","[7.4, 1.78]",CNC(=S)NCCCCc1c(C)[nH+]c[nH]1,"[0, 1, 2]"
C11802,KEGG,"{u'e-': 114, u'C': 8, u'H': 14, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14)",1,"[13, 14, 15, 16]","[12.32, 6.71, 1.12]",CNC(=S)NCCOCc1c[nH]cn1,"[-1, 0, 1, 2]"
C11803,KEGG,"{u'e-': 210, u'C': 19, u'H': 21, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)",1,"[20, 21, 22]","[9.25, 6.52]",Cc1c(CSCCNc2nc(=O)c(Cc3cc4c(OCO4)cc3)c[nH]2)[nH]cn1,"[-1, 0, 1]"
C11804,KEGG,"{u'e-': 186, u'H': 29, u'C': 18, u'O': 1, u'N': 6}","InChI=1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)",3,"[26, 27, 28, 29, 30, 31, 32]","[12.48, 11.43, 8.79, 2.54, 1.85, 1.73]",Cn1nc(N)nc1NCCCOc1cccc(C[NH+]2CCCCC2)c1,"[-2, -1, 0, 1, 2, 3, 4]"
C11805,KEGG,"{u'e-': 194, u'H': 30, u'C': 19, u'O': 2, u'N': 5}","InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)",3,"[27, 28, 29, 30]","[9.95, 9.23, 8.63]",Cn1nc(CO)nc1NCCCOc1cccc(C[NH+]2CCCCC2)c1,"[-2, -1, 0, 1]"
C11806,KEGG,"{u'e-': 198, u'C': 16, u'F': 2, u'H': 15, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)",1,"[14, 15, 16, 17]","[9.15, 3.55, 1.31]",COc1c(OC)c(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)ncc1,"[-1, 0, 1, 2]"
C11807,KEGG,"{u'e-': 178, u'H': 22, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18-,20+,21+/m0/s1",0,"[22, 23, 24]","[5.95, 3.5]",C/C=C\1/CN2[C@H]3C[C@]45[C@H](OC(=O)C)[C@H]3C1C[C@H]2C4=Nc1ccccc51,"[0, 1, 2]"
C11808,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12?,15-,16-,17-,18-,19+,20+,21+/m0/s1",1,"[23, 24, 25, 26]","[12.99, 6.1, 2.18]",C/C=C\1/[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2CC1[C@@H]3[C@H]5OC(=O)C,"[-1, 0, 1, 2]"
C11809,KEGG,"{u'e-': 190, u'H': 27, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11?,12?,15-,16-,17-,18-,19+,20+,21+/m0/s1",2,"[25, 26, 27, 28]","[13.33, 7.08, 0.95]",CCC1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2CC1[C@@H]3[C@H]5OC(=O)C,"[-1, 0, 1, 2]"
C11810,KEGG,"{u'e-': 168, u'H': 25, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H25NO2/c1-2-9-10-7-11-15(17(9)22)12-8-20(19(23)16(10)12)13-5-3-4-6-14(13)21-18(11)20/h3-6,9-12,15-19,21-23H,2,7-8H2,1H3/t9?,10-,11-,12-,15-,16+,17-,18+,19-,20-/m1/s1",0,"[25, 26]",[4.13],CCC1[C@@H](O)[C@H]2[C@H]3C[C@]45[C@H](O)[C@H]3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc51,"[0, 1]"
C11811,KEGG,"{u'e-': 136, u'H': 10, u'C': 5, u'O': 8, u'P': 2}","InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+",1,"[9, 10, 11, 12]","[7.42, 3.2, 1.77]",C/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/CO,"[-3, -2, -1, 0]"
C11812,KEGG,"{u'e-': 204, u'H': 27, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1",2,"[25, 26, 27]","[13.6, 7.55]",CC[C@@]12CC(C(=O)OC)C3=Nc4c(ccc(OC)c4)[C@]43CC[NH+](CC3OC13)[C@@H]24,"[-1, 0, 1]"
C11813,KEGG,"{u'e-': 260, u'H': 29, u'C': 24, u'O': 10, u'N': 1}","InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1",4,"[25, 26, 27, 28, 29, 30]","[13.3, 12.67, 12.07, 9.19, 0.05]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C11814,KEGG,"{u'e-': 260, u'H': 29, u'C': 24, u'O': 10, u'N': 1}","InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1",4,"[25, 26, 27, 28, 29, 30]","[13.3, 12.67, 12.07, 9.19, 0.05]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C11815,KEGG,"{u'e-': 268, u'H': 31, u'C': 25, u'O': 10, u'N': 1}","InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1",3,"[28, 29, 30, 31, 32]","[13.2, 12.21, 9.8, 0.05]",COc1c(O)cc2[C@@H]3C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C(=O)N3CCc2c1,"[-3, -2, -1, 0, 1]"
C11816,KEGG,"{u'e-': 172, u'H': 28, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1",1,"[27, 28]",[8.02],CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O,"[0, 1]"
C11817,KEGG,"{u'e-': 248, u'H': 39, u'C': 29, u'O': 2, u'N': 3}","InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1",2,"[37, 38, 39]","[9.28, 8.01]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21,"[0, 1, 2]"
C11818,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1",0,"[21, 22]",[5.47],COc1c(OC)c2c(C[C@H]3N(CCc4cc5c(OCO5)cc34)C2)cc1,"[0, 1]"
C11819,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3",1,"[17, 18]",[13.26],CC1(C)Oc2c(cc(cc2)C#N)C(C1O)N1CCCC1=O,"[-1, 0]"
C11820,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)",2,"[11, 12, 13, 14]","[9.89, 9.24, 2.07]",CC([NH3+])(Cc1cc(O)ccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C11821,KEGG,"{u'e-': 94, u'H': 4, u'C': 5, u'O': 4, u'N': 4}","InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)",1,"[3, 4, 5]","[11.12, 4.62]",OC12NC(=O)NC1=NC(=O)NC2=O,"[-1, 0, 1]"
C11822,KEGG,"{u'e-': 54, u'H': 5, u'C': 3, u'O': 3, u'N': 1}","InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1",1,"[4, 5, 6]","[7.18, 1.66]",[NH3+][C@@H](C=O)C(=O)[O-],"[-1, 0, 1]"
C11823,KEGG,{},,0,[0],[],,[0]
C11824,KEGG,{},,0,[0],[],,[0]
C11825,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C11826,KEGG,"{u'e-': 1520, u'C': 133, u'H': 216, u'O': 45, u'N': 16, u'P': 2}","InChI=1S/C133H220N16O45P2/c1-73(2)39-29-40-74(3)41-30-42-75(4)43-31-44-76(5)45-32-46-77(6)47-33-48-78(7)49-34-50-79(8)51-35-52-80(9)53-36-54-81(10)55-37-56-82(11)57-38-58-83(12)65-68-183-195(179,180)194-196(181,182)193-133-109(145-95(24)157)117(185-91(20)123(168)137-87(16)121(166)149-99(129(177)178)62-64-105(159)147-97(60-26-28-67-135)125(170)139-85(14)119(164)141-89(18)127(173)174)115(103(72-153)189-133)192-131-107(143-93(22)155)112(162)113(101(70-151)187-131)190-132-108(144-94(23)156)116(114(102(71-152)188-132)191-130-106(142-92(21)154)111(161)110(160)100(69-150)186-130)184-90(19)122(167)136-86(15)120(165)148-98(128(175)176)61-63-104(158)146-96(59-25-27-66-134)124(169)138-84(13)118(163)140-88(17)126(171)172/h39,41,43,45,47,49,51,53,55,57,65,84-91,96-103,106-117,130-133,150-153,160-162H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-72,134-135H2,1-24H3,(H,136,167)(H,137,168)(H,138,169)(H,139,170)(H,140,163)(H,141,164)(H,142,154)(H,143,155)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,165)(H,149,166)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)/b74-41+,75-43+,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-65-/t84-,85-,86+,87+,88-,89-,90-,91-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113?,114?,115?,116-,117-,130?,131?,132?,133-/m1/s1",0,"[216, 217, 218, 219, 220, 221, 222, 223, 224]","[4.62, 4.16, 3.79, 3.48, 3.2, 2.9, 2.52, 1.67]",C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)C(OC2[C@@H](CO)OC(OC3[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H]([NH+]=C(C)[O-])[C@H]3O[C@H](C)C(=N[C@@H](C)C(=N[C@H](CCC(=[NH+][C@@H](CCCC[NH3+])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])[O-])C(=O)O)O)O)[C@H](N=C(C)[O-])[C@H]2O)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])C(=[NH+][C@H](CCC(=N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])C(=O)[O-])[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C11827,KEGG,"{u'e-': 1564, u'C': 135, u'H': 217, u'O': 49, u'N': 16, u'P': 2}","InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113?,114?,115?,116-,117-,132?,133?,134?,135-/m1/s1",0,"[217, 218, 219, 220, 221, 222, 223, 224, 225]","[4.71, 4.26, 3.91, 3.61, 3.31, 3.01, 2.62, 1.69]",C[C@H](NC(=O)[C@@H](C)O[C@H]1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)OC(OC2[C@@H](CO)OC(OC3[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=[NH+][C@H](CCC(=[NH+][C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)O)[O-])[O-])[O-])C(=O)O)[O-])[C@H]([NH+]=C(C)[O-])[C@H]2O)[C@@H]1[NH+]=C(C)[O-])C(=[NH+][C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])C(=O)O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C11829,KEGG,"{u'e-': 314, u'H': 35, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;",0,"[35, 36, 37, 38]","[4.76, 4.07, 3.51]",COC(=O)CC(O)C1=C(C)C2=NC1=CC1=NC(=Cc3c(C)c(C=C)c([nH]3)C=c3[nH]c(=C2)c(C=C)c3C)C(=C1CCC(=O)[O-])C,"[-1, 0, 1, 2]"
C11830,KEGG,"{u'e-': 312, u'H': 33, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;",1,"[32, 33, 34, 35, 36]","[11.14, 4.68, 3.95, 3.25]",COC(=O)CC(=O)C1=C(C)C2=NC1=CC1=NC(=Cc3c(C)c(C=C)c([nH]3)C=c3[nH]c(=C2)c(C=C)c3C)C(=C1CCC(=O)[O-])C,"[-2, -1, 0, 1, 2]"
C11831,KEGG,"{u'e-': 310, u'H': 31, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1",0,"[31, 32, 33, 34]","[4.12, 3.49, 2.38]",COC(=O)C1=C2c3c(c(C)c([nH]3)C=c3[nH]c(=CC4=NC(=C(C)C4=CC)C=C4N=C2C(=C4C)CCC(=O)[O-])c(C)c3C=C)C1=O,"[-1, 0, 1, 2]"
C11832,KEGG,"{u'e-': 312, u'H': 33, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1",0,"[33, 34, 35, 36]","[6.92, 3.81, 2.78]",COC(=O)C1=C2c3c(c(C)c([nH]3)C=c3[nH]c(=CC4=NC(=C(C)C4=CC)C=C4N=C2[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C=C)C1=O,"[-1, 0, 1, 2]"
C11833,KEGG,"{u'e-': 104, u'H': 8, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1+/t6-,7-/m1/s1",0,"[8, 9]",[3.32],OC/C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)[O-],"[-1, 0]"
C11834,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2",0,[14],[],OCc1ccc(OCc2ccccc2)cc1,[0]
C11837,KEGG,"{u'e-': 92, u'H': 13, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1",0,"[13, 14, 15]","[5.8, 1.35]",CCCC(=O)N[C@H]1CCOC1=O,"[0, 1, 2]"
C11838,KEGG,"{u'e-': 70, u'H': 8, u'C': 5, u'O': 4}","InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1",1,"[7, 8]",[11.69],CC(=O)C(=O)[C@@H](O)CO,"[-1, 0]"
C11839,KEGG,"{u'e-': 114, u'H': 15, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)",0,"[15, 16, 17]","[4.68, 1.01]",CCCC(=O)CC(=O)NC1CCOC1=O,"[0, 1, 2]"
C11840,KEGG,"{u'e-': 162, u'H': 27, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)",0,"[27, 28, 29]","[4.75, 1.11]",CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,"[0, 1, 2]"
C11841,KEGG,"{u'e-': 130, u'H': 19, u'C': 12, u'O': 4, u'N': 1}","InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1",0,"[19, 20, 21]","[4.8, 1.17]",CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,"[0, 1, 2]"
C11842,KEGG,"{u'e-': 100, u'H': 13, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6?/m0/s1",0,"[13, 14, 15]","[5.2, 1.1]",C[C@H](O)CC(=O)NC1CCOC1=O,"[0, 1, 2]"
C11843,KEGG,"{u'e-': 102, u'H': 14, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)",0,"[14, 15, 16, 17]","[5.97, 4.03, 1.35]",CCCC(=O)NC(CCO)C(=O)[O-],"[-1, 0, 1, 2]"
C11844,KEGG,"{u'e-': 116, u'H': 19, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1",0,"[19, 20, 21]","[5.99, 1.58]",CCCCCCC(=O)N[C@H]1CCOC1=O,"[0, 1, 2]"
C11845,KEGG,"{u'e-': 178, u'H': 31, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15?,16-/m0/s1",0,"[31, 32, 33]","[5.36, 1.3]",CCCCCC/C=C\CCCC(O)CC(=O)N[C@H]1CCOC1=O,"[0, 1, 2]"
C11846,KEGG,"{u'e-': 90, u'H': 12, u'C': 8, u'O': 2, u'N': 2}","InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",1,"[11, 12, 13, 14]","[8.2, 4.2, 3.44]",CC(C)[C@@H]1NC(=O)C(=C)NC1=O,"[-1, 0, 1, 2]"
C11847,KEGG,"{u'e-': 130, u'H': 16, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1",0,"[16, 17, 18]","[4.67, 1.3]",O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12,"[0, 1, 2]"
C11848,KEGG,"{u'e-': 140, u'H': 21, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,16,19H,2-6,11H2,1H3",2,"[19, 20, 21, 22]","[11.35, 7.32, 3.33]",CCCCCCCc1nc2ccccc2c(O)c1O,"[-2, -1, 0, 1]"
C11849,KEGG,"{u'e-': 160, u'H': 34, u'C': 17, u'O': 3}","InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3",0,[34],[],CCCCCCCCCCCCCC(O)CC(=O)OC,[0]
C11850,KEGG,"{u'e-': 470, u'H': 72, u'C': 55, u'O': 5, u'N': 4}","InChI=1S/C55H71N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41,51H,1-2,15-25,27H2,3-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1",0,"[72, 73, 74]","[6.92, 2.84]",COC(=O)C1=C2c3c(c(C)c([nH]3)C=c3[nH]c(=CC4=NC(=C(C)C4=CC)C=C4N=C2[C@@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C=C)C1=O,"[0, 1, 2]"
C11851,KEGG,"{u'e-': 482, u'H': 76, u'C': 55, u'O': 6, u'N': 4}","InChI=1S/C55H75N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1",1,"[75, 76, 77, 78, 79]","[7.29, 5.25, 4.51, 2.81]",CC[C@@H]1[C@@H](C)C2=NC1=Cc1c(C)c3c([nH]1)C(=C(C(=O)OC)C3=O)C1=NC(=CC3=NC(=C2)C(=C3C)C(C)O)[C@@H](C)[C@@H]1CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,"[-1, 0, 1, 2, 3]"
C11853,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1",0,"[27, 28]",[4.46],C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-1, 0]"
C11854,KEGG,"{u'e-': 176, u'H': 20, u'C': 19, u'O': 5}","InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1",0,"[20, 21, 22]","[4.62, 3.94]",C[C@]1(CC(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C11855,KEGG,"{u'e-': 184, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1",0,"[20, 21, 22]","[4.52, 3.85]",C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C11856,KEGG,"{u'e-': 184, u'H': 21, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1",0,"[21, 22]",[4.1],C[C@]12[C@H]3O[C@H]3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C11857,KEGG,"{u'e-': 180, u'H': 26, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1",0,"[26, 27, 28]","[4.9, 4.22]",C[C@@]12CCC[C@](C)([C@H]1[C@H](C(=O)[O-])[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-2, -1, 0]"
C11858,KEGG,"{u'e-': 188, u'H': 26, u'C': 20, u'O': 5}","InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1",0,"[26, 27, 28]","[4.77, 4.09]",C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C(=O)[O-])[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-2, -1, 0]"
C11859,KEGG,"{u'e-': 196, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",0,"[26, 27, 28]","[4.67, 4.0]",C[C@@]1([C@H]2[C@H](C(=O)[O-])[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C(=O)[O-],"[-2, -1, 0]"
C11860,KEGG,"{u'e-': 188, u'H': 26, u'C': 20, u'O': 5}","InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",0,"[26, 27, 28]","[4.78, 4.11]",C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C11861,KEGG,"{u'e-': 186, u'H': 24, u'C': 20, u'O': 5}","InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",0,"[24, 25, 26]","[4.71, 4.03]",C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C11862,KEGG,"{u'e-': 194, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",0,"[24, 25, 26]","[4.59, 3.92]",C[C@@]1([C@H]2[C@H](C(=O)[O-])[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C(=O)[O-],"[-2, -1, 0]"
C11863,KEGG,"{u'e-': 170, u'H': 23, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",0,"[23, 24]",[4.39],C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C11864,KEGG,"{u'e-': 178, u'H': 23, u'C': 19, u'O': 5}","InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",0,"[23, 24]",[4.29],C[C@]12[C@H]3[C@H](C(=O)[O-])[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5,"[-1, 0]"
C11865,KEGG,"{u'e-': 178, u'H': 23, u'C': 19, u'O': 5}","InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1",0,"[23, 24]",[4.29],C[C@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C11866,KEGG,"{u'e-': 168, u'H': 21, u'C': 19, u'O': 4}","InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1",0,"[21, 22]",[4.36],C[C@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C11867,KEGG,"{u'e-': 176, u'H': 21, u'C': 19, u'O': 5}","InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1",0,"[21, 22]",[4.26],C[C@@]12[C@H]3[C@H](C(=O)[O-])[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5,"[-1, 0]"
C11868,KEGG,"{u'e-': 186, u'H': 23, u'C': 19, u'O': 6}","InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1",1,"[22, 23, 24]","[13.4, 4.2]",C[C@]12[C@H]3[C@H](C(=O)[O-])[C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@H](O)[C@@H]1O)OC2=O)C(=C)C5,"[-2, -1, 0]"
C11869,KEGG,"{u'e-': 184, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,18+,19+/m1/s1",1,"[19, 20, 21, 22]","[12.97, 4.51, 3.83]",C[C@@]1([C@@H]2C(CC(=O)C1=O)[C@@H]1CC[C@@H]3C[C@]1(CC3=C)[C@H]2C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C11870,KEGG,"{u'e-': 192, u'H': 20, u'C': 19, u'O': 7}","InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1",1,"[19, 20, 21, 22]","[12.97, 4.42, 3.75]",C[C@@]1([C@@H]2C(CC(=O)C1=O)[C@@H]1CC[C@]3(O)C[C@]1(CC3=C)[C@H]2C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C11871,KEGG,"{u'e-': 176, u'H': 21, u'C': 19, u'O': 5}","InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1",0,"[21, 22]",[4.26],C[C@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C11872,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1",0,[32],[],C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12,[0]
C11873,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1",0,[30],[],C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O,[0]
C11874,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",0,"[29, 30]",[4.84],C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-1, 0]"
C11875,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1",0,"[29, 30]",[4.7],C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-1, 0]"
C11876,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1",1,"[28, 29, 30]","[13.52, 4.58]",C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(=O)[O-],"[-2, -1, 0]"
C11877,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12,[0]
C11878,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1",0,[32],[],CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1,[0]
C11879,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1",0,[32],[],CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1C(C)(C)CCC[C@]21C,[0]
C11880,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1",0,[32],[],CC(=C1CC[C@H]2C(=C1)CC[C@H]1C(C)(C)CCC[C@]21C)C,[0]
C11881,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1",0,[32],[],CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2,[0]
C11882,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[32],[],CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1,[0]
C11883,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[32],[],CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(CO)CCC[C@]21C,[0]
C11884,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[32],[],CC(=C1CC[C@H]2C(=C1)CC[C@H]1[C@](C)(CO)CCC[C@]21C)C,[0]
C11885,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[30],[],CC(=C1CC[C@H]2C(=C1)CC[C@H]1[C@@](C)(CCC[C@]21C)C=O)C,[0]
C11886,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[30],[],CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@@](C)(CCC[C@]21C)C=O,[0]
C11887,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1",0,[30],[],CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C=O,[0]
C11888,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",0,"[29, 30]",[4.59],CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-],"[-1, 0]"
C11889,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",0,"[29, 30]",[4.59],CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C,"[-1, 0]"
C11890,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15?,16-,18-,19+,20-/m0/s1",0,[34],[],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC3C[C@]21CC[C@@]3(C)O,[0]
C11891,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15?,16-,17-,19-,20-/m0/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC3C[C@]21CCC3=C,[0]
C11892,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h8,15-17H,5-7,9-13H2,1-4H3/t15?,16-,17-,19-,20-/m0/s1",0,[32],[],CC1=CC[C@]23CC1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@]31C,[0]
C11893,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+",0,[32],[],CC(C)C1CC/C(=C/CC/C(=C/C/C=C(/C)\C=C\1)/C)/C,[0]
C11894,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1",0,[32],[],CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C,[0]
C11895,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1",0,[32],[],CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C,[0]
C11896,KEGG,"{u'e-': 182, u'H': 34, u'C': 22, u'O': 2}","InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C,[0]
C11897,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1",0,[32],[],CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C,[0]
C11898,KEGG,"{u'e-': 190, u'H': 34, u'C': 22, u'O': 3}","InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C,[0]
C11899,KEGG,"{u'e-': 236, u'H': 32, u'C': 22, u'O': 9}","InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1",2,"[30, 31, 32]","[13.36, 9.75]",CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(=C([C@@H](O)C1=O)C2(C)C)C,"[-2, -1, 0]"
C11900,KEGG,"{u'e-': 312, u'H': 38, u'C': 31, u'O': 11}","InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1",2,"[36, 37, 38]","[13.28, 9.66]",CC1[C@@H](O)C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(=C1C2(C)C)OC(=O)C)OC(=O)C,"[-2, -1, 0]"
C11901,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",C/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C,"[-3, -2, -1, 0]"
C11902,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",C/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C,"[-3, -2, -1, 0]"
C11903,KEGG,"{u'e-': 294, u'H': 50, u'C': 37, u'O': 1, u'N': 2}","InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+",0,"[50, 51]",[2.74],CC(CCOc1cc2nc3ccccc3nc2cc1)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[0, 1]"
C11904,KEGG,"{u'e-': 296, u'H': 52, u'C': 37, u'O': 1, u'N': 2}","InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+",0,"[52, 53]",[1.11],CC(CCOc1cc2c([nH]c3ccccc3[nH]2)cc1)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[0, 1]"
C11905,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1",0,"[27, 28]",[4.5],C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C(=O)[O-],"[-1, 0]"
C11906,KEGG,"{u'e-': 50, u'As': 1, u'O': 2}","InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1",0,"[0, 1]",[2.08],[O-][As]=O,"[-1, 0]"
C11907,KEGG,"{u'e-': 284, u'C': 16, u'H': 22, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[13.2, 10.68, 7.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O,"[-5, -4, -3, -2, -1, 0]"
C11908,KEGG,"{u'e-': 284, u'C': 16, u'H': 22, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[12.53, 11.45, 7.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C11909,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[13.99, 11.66, 7.62, 3.18, 1.73]",C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1,"[-5, -4, -3, -2, -1, 0]"
C11910,KEGG,"{u'e-': 278, u'C': 16, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1",3,"[23, 24, 25, 26, 27, 28]","[12.82, 9.65, 7.61, 3.18, 1.73]",C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1,"[-4, -3, -2, -1, 0, 1]"
C11911,KEGG,"{u'e-': 294, u'C': 18, u'H': 30, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12+,13-,14-,15-,17-/m1/s1",3,"[27, 28, 29, 30, 31, 32]","[12.8, 9.09, 7.6, 3.18, 1.73]",C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1)[NH+](C)C,"[-4, -3, -2, -1, 0, 1]"
C11912,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1",3,"[21, 22, 23, 24, 25, 26]","[13.2, 12.22, 7.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C11913,KEGG,"{u'e-': 104, u'H': 16, u'C': 8, u'O': 5}","InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1",2,"[14, 15, 16]","[13.15, 11.34]",CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC,"[-2, -1, 0]"
C11915,KEGG,"{u'e-': 284, u'C': 17, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1",2,"[22, 23, 24, 25, 26]","[12.99, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11916,KEGG,"{u'e-': 286, u'C': 17, u'H': 26, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,14-,17+/m0/s1",3,"[23, 24, 25, 26, 27, 28]","[13.96, 12.96, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C11917,KEGG,"{u'e-': 96, u'H': 16, u'C': 8, u'O': 4}","InChI=1S/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,4H2,1-3H3/t5-,6?,7-,8+/m0/s1",2,"[14, 15, 16]","[13.16, 12.29]",CO[C@]1(C)CC(O)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C11918,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",1,"[5, 6]",[9.45],Cc1c(O)c(=O)cco1,"[-1, 0]"
C11919,KEGG,"{u'e-': 294, u'C': 18, u'H': 30, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13+,14+,15+,16?/m0/s1",3,"[27, 28, 29, 30, 31, 32]","[13.45, 9.1, 7.6, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@H](C1O)[NH+](C)C)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C11920,KEGG,"{u'e-': 278, u'C': 16, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+,14-/m0/s1",2,"[22, 23, 24, 25, 26]","[13.09, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11921,KEGG,"{u'e-': 286, u'C': 17, u'H': 26, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/t9-,10-,11-,12+,13+,14+,15-/m0/s1",2,"[24, 25, 26, 27, 28]","[13.15, 7.62, 3.18, 1.74]",CO[C@H]1C[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O[C@@H](C)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C11922,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-/m1/s1",2,"[20, 21, 22, 23, 24]","[13.01, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11923,KEGG,"{u'e-': 278, u'C': 16, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-,14-/m1/s1",2,"[22, 23, 24, 25, 26]","[13.09, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11924,KEGG,"{u'e-': 90, u'H': 13, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)",0,"[13, 14]",[4.99],CC(=C)C1CCC(=CC1)C(=O)[O-],"[-1, 0]"
C11925,KEGG,"{u'e-': 286, u'C': 16, u'H': 26, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.54, 12.67, 9.13, 7.6, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C11926,KEGG,"{u'e-': 284, u'C': 16, u'H': 22, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[13.2, 10.68, 7.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O,"[-5, -4, -3, -2, -1, 0]"
C11927,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+/m0/s1",2,"[20, 21, 22, 23, 24]","[13.01, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11928,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10+,11-,12-,13-/m1/s1",2,"[20, 21, 22, 23, 24]","[13.01, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@H](O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C11929,KEGG,"{u'e-': 480, u'C': 31, u'H': 44, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25?,29-/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51]","[6.16, 5.61, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11930,KEGG,"{u'e-': 274, u'C': 16, u'H': 20, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1",3,"[17, 18, 19, 20, 21, 22]","[13.99, 8.02, 7.4, 3.17, 1.73]",C[C@H]1O[C@@H](CC(=O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C11931,KEGG,"{u'e-': 274, u'C': 16, u'H': 20, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+/m0/s1",3,"[17, 18, 19, 20, 21, 22]","[13.99, 8.02, 7.4, 3.17, 1.73]",C[C@@H]1O[C@@H](CC(=O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C11932,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+,14-/m0/s1",3,"[19, 20, 21, 22, 23, 24]","[13.95, 12.41, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C11933,KEGG,"{u'e-': 302, u'C': 18, u'H': 30, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1",4,"[26, 27, 28, 29, 30, 31, 32]","[13.53, 12.66, 8.68, 7.58, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C,"[-5, -4, -3, -2, -1, 0, 1]"
C11934,KEGG,"{u'e-': 490, u'C': 31, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25?,29-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.15, 5.58, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11935,KEGG,"{u'e-': 488, u'C': 31, u'H': 44, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25?,29-/m1/s1",1,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[10.23, 6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(=C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C(=O)C1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C11936,KEGG,"{u'e-': 498, u'C': 31, u'H': 45, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26?,30-/m1/s1",0,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[6.17, 5.62, 5.0, 4.39, 3.72, 3.1, 1.89, 0.82]",CC(=C)C(CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C11937,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1",1,"[15, 16]",[13.27],CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1,"[-1, 0]"
C11938,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3",0,[16],[],CC1(C)C2CC1C(=CC2)CO,[0]
C11939,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",0,[14],[],CC1(C)C2CC1C(=CC2)C=O,[0]
C11940,KEGG,"{u'e-': 90, u'H': 13, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)",0,"[13, 14]",[4.84],CC1(C)C2CC1C(=CC2)C(=O)[O-],"[-1, 0]"
C11941,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3",0,[16],[],CC1(C)C2CC1C(=C)C(O)C2,[0]
C11942,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+",0,[16],[],CC(C)C(=C)C/C=C(\C)/C=O,[0]
C11943,KEGG,"{u'e-': 92, u'H': 15, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6+",0,"[15, 16]",[5.21],CC(C)C(=C)C/C=C(\C)/C(=O)[O-],"[-1, 0]"
C11944,KEGG,"{u'e-': 92, u'H': 15, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-",0,"[15, 16]",[5.21],CC(C)C(=C)C/C=C(/C)\C(=O)[O-],"[-1, 0]"
C11945,KEGG,"{u'e-': 482, u'C': 31, u'H': 46, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23-,24-,25?,29-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.17, 5.62, 4.91, 3.8, 3.12, 1.9, 0.82]",CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11946,KEGG,"{u'e-': 482, u'C': 31, u'H': 46, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24-,25?,29-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.17, 5.62, 4.91, 3.8, 3.12, 1.9, 0.82]",CC(C)C(=C)C/C=C(/C)\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11947,KEGG,"{u'e-': 492, u'C': 31, u'H': 48, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25?,29-/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11948,KEGG,"{u'e-': 490, u'C': 31, u'H': 46, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,20-,23-,24-,25?,29-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)C(=CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C11949,KEGG,"{u'e-': 460, u'C': 28, u'H': 42, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.48, 5.82, 5.01, 4.26, 3.61, 3.04, 1.89, 0.82]",CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C11950,KEGG,"{u'e-': 70, u'H': 11, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)",0,"[11, 12]",[4.99],CC(C)C(=C)CC(=O)[O-],"[-1, 0]"
C11951,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1",0,[16],[],C[C@@H]1CC[C@H](C(=C)C)C(=O)C1,[0]
C11952,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1",0,[18],[],CC(C)[C@H]1CC[C@@H](C)CC1=O,[0]
C11953,KEGG,"{u'e-': 310, u'H': 48, u'C': 33, u'O': 8}","InChI=1S/C33H48O8/c1-18(2)30-23(7)28(35)16-32(41-30)15-25-14-24(40-32)12-11-20(4)29(36)19(3)9-8-10-22(6)33(38)17-27(34)21(5)13-26(33)31(37)39-25/h8-11,13,18-19,23-26,28-30,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,22-10+/t19-,23-,24+,25-,26-,28?,29-,30+,32-,33+/m0/s1",1,"[47, 48]",[13.44],CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(\C)/[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)CC(O)[C@@H]1C,"[-1, 0]"
C11954,KEGG,"{u'e-': 316, u'H': 46, u'C': 33, u'O': 9}","InChI=1S/C33H46O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-27,29-30,34-35,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26?,27-,29+,30+,32-,33+/m0/s1",1,"[45, 46]",[12.49],CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-1, 0]"
C11955,KEGG,"{u'e-': 318, u'H': 48, u'C': 33, u'O': 9}","InChI=1S/C33H48O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-30,34-36,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26?,27-,28+,29+,30+,32-,33+/m0/s1",2,"[46, 47, 48]","[13.63, 12.55]",CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-2, -1, 0]"
C11956,KEGG,"{u'e-': 326, u'H': 50, u'C': 34, u'O': 9}","InChI=1S/C34H50O9/c1-18(2)29-22(6)27(35)16-33(43-29)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-30(39-7)21(5)13-26(32(37)41-25)34(23,31)38/h8-11,13,18-19,22,24-31,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,23-10+/t19-,22-,24+,25-,26-,27?,28-,29+,30+,31+,33-,34+/m0/s1",1,"[49, 50]",[12.6],CO[C@H]1[C@H]2OC/C/3=C\C=C\[C@H](C)[C@H](O)/C(=C/C[C@@H]4C[C@@H](C[C@]5(CC(O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C1C)[C@@]23O)/C,"[-1, 0]"
C11957,KEGG,"{u'e-': 396, u'H': 60, u'C': 40, u'O': 12}","InChI=1S/C40H60O12/c1-20(2)35-24(6)30(41)18-39(52-35)17-28-15-27(51-39)13-12-22(4)36(50-32-16-31(46-8)34(43)25(7)48-32)21(3)10-9-11-26-19-47-37-33(42)23(5)14-29(38(44)49-28)40(26,37)45/h9-12,14,20-21,24-25,27-37,41-43,45H,13,15-19H2,1-8H3/b10-9+,22-12+,26-11+/t21-,24-,25-,27+,28-,29-,30?,31-,32?,33+,34-,35+,36?,37+,39-,40+/m0/s1",3,"[57, 58, 59, 60]","[13.76, 13.16, 12.47]",CO[C@H]1CC(OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C/C=C/2\C)O[C@@]2(CC(O)[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C11958,KEGG,"{u'e-': 404, u'H': 62, u'C': 41, u'O': 12}","InChI=1S/C41H62O12/c1-21(2)35-25(6)31(42)19-40(53-35)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(46-8)34(43)26(7)49-33)22(3)11-10-12-27-20-48-38-37(47-9)24(5)15-30(39(44)50-29)41(27,38)45/h10-13,15,21-22,25-26,28-38,42-43,45H,14,16-20H2,1-9H3/b11-10+,23-13?,27-12+/t22-,25-,26-,28+,29-,30-,31?,32-,33?,34-,35+,36?,37+,38+,40-,41+/m0/s1",2,"[60, 61, 62]","[13.3, 12.51]",CO[C@H]1CC(OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(CC(O)[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C11959,KEGG,"{u'e-': 474, u'H': 72, u'C': 47, u'O': 15}","InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H,15,17-22H2,1-10H3/b12-11+,25-14+,30-13+/t24-,27-,28-,29-,31+,32-,33-,34?,35-,36-,37-,38?,39+,40-,41+,42?,43-,44+,46-,47+/m0/s1",3,"[69, 70, 71, 72]","[13.76, 13.16, 12.47]",CO[C@H]1C[C@H](O[C@H]2[C@H](C)OC(C[C@@H]2OC)OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C/C=C/2\C)O[C@@]2(CC(O)[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C11960,KEGG,"{u'e-': 482, u'H': 74, u'C': 48, u'O': 15}","InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35?,36-,37-,38-,39?,40-,41+,42?,43+,44-,45+,47-,48+/m0/s1",2,"[72, 73, 74]","[13.3, 12.51]",CO[C@H]1C[C@H](O[C@H]2[C@H](C)OC(C[C@@H]2OC)OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C/C=C/2\C)O[C@@]2(CC(O)[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C11961,KEGG,"{u'e-': 300, u'H': 46, u'C': 33, u'O': 7}","InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,29-,30+,32+,33+/m0/s1",1,"[45, 46]",[13.46],CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(\C)/[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C,"[-1, 0]"
C11962,KEGG,"{u'e-': 306, u'H': 44, u'C': 33, u'O': 8}","InChI=1S/C33H44O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-27,29-30,34,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,29+,30+,32+,33+/m0/s1",1,"[43, 44]",[12.49],CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-1, 0]"
C11963,KEGG,"{u'e-': 308, u'H': 46, u'C': 33, u'O': 8}","InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-30,34-35,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,28+,29+,30+,32+,33+/m0/s1",2,"[44, 45, 46]","[13.67, 12.55]",CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-2, -1, 0]"
C11964,KEGG,"{u'e-': 316, u'H': 48, u'C': 34, u'O': 8}","InChI=1S/C34H48O8/c1-19(2)29-22(5)13-14-33(42-29)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-30(38-7)23(6)15-27(32(36)40-26)34(24,31)37/h8-11,13-15,19-20,22,25-31,35,37H,12,16-18H2,1-7H3/b9-8+,21-11?,24-10+/t20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1",1,"[47, 48]",[12.6],CO[C@H]1[C@H]2OC/C/3=C\C=C\[C@H](C)[C@H](O)C(=CC[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C1C)[C@@]23O)C,"[-1, 0]"
C11965,KEGG,"{u'e-': 386, u'H': 58, u'C': 40, u'O': 11}","InChI=1S/C40H58O11/c1-21(2)35-24(5)14-15-39(51-35)19-29-17-28(50-39)13-12-23(4)36(49-32-18-31(45-8)34(42)26(7)47-32)22(3)10-9-11-27-20-46-37-33(41)25(6)16-30(38(43)48-29)40(27,37)44/h9-12,14-16,21-22,24,26,28-37,41-42,44H,13,17-20H2,1-8H3/b10-9+,23-12?,27-11+/t22-,24-,26-,28+,29-,30-,31-,32?,33+,34-,35+,36?,37+,39+,40+/m0/s1",3,"[55, 56, 57, 58]","[13.8, 13.17, 12.47]",CO[C@H]1CC(OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C11966,KEGG,"{u'e-': 394, u'H': 60, u'C': 41, u'O': 11}","InChI=1S/C41H60O11/c1-22(2)35-25(5)15-16-40(52-35)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(45-8)34(42)27(7)48-33)23(3)11-10-12-28-21-47-38-37(46-9)26(6)17-31(39(43)49-30)41(28,38)44/h10-13,15-17,22-23,25,27,29-38,42,44H,14,18-21H2,1-9H3/b11-10+,24-13?,28-12+/t23-,25-,27-,29+,30-,31-,32-,33?,34-,35+,36?,37+,38+,40+,41+/m0/s1",2,"[58, 59, 60]","[13.31, 12.51]",CO[C@H]1CC(OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C11967,KEGG,"{u'e-': 464, u'H': 70, u'C': 47, u'O': 14}","InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14?,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38?,39+,40-,41+,42?,43-,44+,46+,47+/m0/s1",3,"[67, 68, 69, 70]","[13.8, 13.17, 12.47]",CO[C@H]1C[C@H](O[C@H]2[C@H](C)OC(C[C@@H]2OC)OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-3, -2, -1, 0]"
C11968,KEGG,"{u'e-': 472, u'H': 72, u'C': 48, u'O': 14}","InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40-,41+,42?,43+,44-,45+,47+,48+/m0/s1",2,"[70, 71, 72]","[13.31, 12.51]",CO[C@H]1C[C@H](O[C@H]2[C@H](C)OC(C[C@@H]2OC)OC2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](OC)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C/C=C/2\C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)C)O[C@@H](C)[C@@H]1O,"[-2, -1, 0]"
C11969,KEGG,"{u'e-': 318, u'H': 50, u'C': 34, u'O': 8}","InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,23-11+/t19-,20-,24-,25+,26-,27-,29?,30-,31+,33-,34+/m0/s1",1,"[49, 50]",[13.44],CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(\C)/[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)CC(O)[C@@H]1C,"[-1, 0]"
C11970,KEGG,"{u'e-': 324, u'H': 48, u'C': 34, u'O': 9}","InChI=1S/C34H48O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-28,30-31,35-36,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18-,19-,22-,24+,25-,26-,27?,28-,30+,31+,33-,34+/m0/s1",1,"[47, 48]",[12.49],CC[C@H](C)[C@H]1O[C@]2(CC(O)[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/3\CO[C@@H]4C(=O)C(=C[C@@H](C(=O)O1)[C@]34O)C)O2,"[-1, 0]"
C11971,KEGG,"{u'e-': 326, u'H': 50, u'C': 34, u'O': 9}","InChI=1S/C34H50O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-31,35-37,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18-,19-,22-,24+,25-,26-,27?,28-,29+,30+,31+,33-,34+/m0/s1",2,"[48, 49, 50]","[13.63, 12.55]",CC[C@H](C)[C@H]1O[C@]2(CC(O)[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O1)[C@]34O)C)O2,"[-2, -1, 0]"
C11972,KEGG,"{u'e-': 334, u'H': 52, u'C': 35, u'O': 9}","InChI=1S/C35H52O9/c1-8-19(2)30-23(6)28(36)17-34(44-30)16-26-15-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h9-12,14,19-20,23,25-32,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12?,24-11+/t19-,20-,23-,25+,26-,27-,28?,29-,30+,31+,32+,34-,35+/m0/s1",1,"[51, 52]",[12.6],CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-1, 0]"
C11973,KEGG,"{u'e-': 404, u'H': 62, u'C': 41, u'O': 12}","InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13?,27-12+/t21-,22-,25-,26-,28+,29-,30-,31?,32-,33?,34+,35-,36?,37+,38+,40-,41+/m0/s1",3,"[59, 60, 61, 62]","[13.76, 13.16, 12.47]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-3, -2, -1, 0]"
C11974,KEGG,"{u'e-': 412, u'H': 64, u'C': 42, u'O': 12}","InChI=1S/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14?,28-13+/t22-,23-,26-,27-,29+,30-,31-,32?,33-,34?,35-,36?,37+,38+,39+,41-,42+/m0/s1",2,"[62, 63, 64]","[13.3, 12.51]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-2, -1, 0]"
C11975,KEGG,"{u'e-': 482, u'H': 74, u'C': 48, u'O': 15}","InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15?,31-14+/t24-,25-,28-,29-,30-,32+,33-,34-,35?,36-,37-,38-,39?,40+,41-,42?,43+,44-,45+,47-,48+/m0/s1",3,"[71, 72, 73, 74]","[13.76, 13.16, 12.47]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(OC4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-3, -2, -1, 0]"
C11976,KEGG,"{u'e-': 490, u'H': 76, u'C': 49, u'O': 15}","InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25-,26-,29-,30-,31-,33+,34-,35-,36?,37-,38-,39-,40?,41-,42?,43+,44+,45-,46+,48-,49+/m0/s1",2,"[74, 75, 76]","[13.3, 12.51]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C(OC4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)CC(O)[C@@H]1C,"[-2, -1, 0]"
C11977,KEGG,"{u'e-': 308, u'H': 48, u'C': 34, u'O': 7}","InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20-,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1",1,"[47, 48]",[13.46],CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(\C)/[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C,"[-1, 0]"
C11978,KEGG,"{u'e-': 314, u'H': 46, u'C': 34, u'O': 8}","InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19-,20-,22-,25+,26-,27-,28-,30+,31+,33+,34+/m0/s1",1,"[45, 46]",[12.49],CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-1, 0]"
C11979,KEGG,"{u'e-': 316, u'H': 48, u'C': 34, u'O': 8}","InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19-,20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1",2,"[46, 47, 48]","[13.67, 12.55]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-2, -1, 0]"
C11980,KEGG,"{u'e-': 324, u'H': 50, u'C': 35, u'O': 8}","InChI=1S/C35H50O8/c1-8-20(2)30-23(5)14-15-34(43-30)18-27-17-26(42-34)13-12-22(4)29(36)21(3)10-9-11-25-19-40-32-31(39-7)24(6)16-28(33(37)41-27)35(25,32)38/h9-12,14-16,20-21,23,26-32,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12?,25-11+/t20-,21-,23-,26+,27-,28-,29-,30+,31+,32+,34+,35+/m0/s1",1,"[49, 50]",[12.6],CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-1, 0]"
C11981,KEGG,"{u'e-': 394, u'H': 60, u'C': 41, u'O': 11}","InChI=1S/C41H60O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,15-17,22-23,25,27,29-38,42-43,45H,9,14,18-21H2,1-8H3/b11-10+,24-13?,28-12+/t22-,23-,25-,27-,29+,30-,31-,32-,33?,34+,35-,36?,37+,38+,40+,41+/m0/s1",3,"[57, 58, 59, 60]","[13.8, 13.17, 12.47]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-3, -2, -1, 0]"
C11982,KEGG,"{u'e-': 402, u'H': 62, u'C': 42, u'O': 11}","InChI=1S/C42H62O11/c1-10-23(2)37-26(5)16-17-41(53-37)21-31-19-30(52-41)15-14-25(4)36(51-34-20-33(46-8)35(43)28(7)49-34)24(3)12-11-13-29-22-48-39-38(47-9)27(6)18-32(40(44)50-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14?,29-13+/t23-,24-,26-,28-,30+,31-,32-,33-,34?,35-,36?,37+,38+,39+,41+,42+/m0/s1",2,"[60, 61, 62]","[13.31, 12.51]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)C(OC4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-2, -1, 0]"
C11983,KEGG,"{u'e-': 472, u'H': 72, u'C': 48, u'O': 14}","InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1",3,"[69, 70, 71, 72]","[13.8, 13.17, 12.47]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C(OC4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-3, -2, -1, 0]"
C11984,KEGG,"{u'e-': 480, u'H': 74, u'C': 49, u'O': 14}","InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40?,41-,42?,43+,44+,45-,46+,48+,49+/m0/s1",2,"[72, 73, 74]","[13.31, 12.51]",CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C(OC4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](OC)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)C=C[C@@H]1C,"[-2, -1, 0]"
C11985,KEGG,"{u'e-': 478, u'H': 82, u'C': 44, u'O': 15, u'N': 2}","InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31?,32+,34?,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1",6,"[76, 77, 78, 79, 80, 81, 82]","[13.72, 13.26, 12.87, 12.41, 8.68, 8.08]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC1C[C@H](C(O)[C@H](C)O1)[NH+](C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C11986,KEGG,"{u'e-': 500, u'H': 84, u'C': 46, u'O': 16, u'N': 2}","InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33?,34+,36?,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1",6,"[78, 79, 80, 81, 82, 83, 84]","[13.96, 13.51, 13.03, 12.52, 8.68, 8.08]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC1C[C@H](C(O)[C@H](C)O1)[NH+](C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C11987,KEGG,"{u'e-': 522, u'H': 86, u'C': 48, u'O': 17, u'N': 2}","InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35?,36+,38?,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1",5,"[81, 82, 83, 84, 85, 86]","[13.68, 13.08, 12.54, 8.68, 8.08]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@@H](OC(=O)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC1C[C@H](C(O)[C@H](C)O1)[NH+](C)C,"[-3, -2, -1, 0, 1, 2]"
C11988,KEGG,"{u'e-': 530, u'H': 88, u'C': 49, u'O': 17, u'N': 2}","InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36?,37+,39?,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1",5,"[83, 84, 85, 86, 87, 88]","[13.68, 13.08, 12.54, 8.68, 8.08]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC1C[C@H](C(O)[C@H](C)O1)[NH+](C)C,"[-3, -2, -1, 0, 1, 2]"
C11989,KEGG,"{u'e-': 204, u'H': 36, u'C': 20, u'O': 6}","InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1",0,[36],[],C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O,[0]
C11990,KEGG,"{u'e-': 210, u'H': 34, u'C': 20, u'O': 7}","InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1",1,"[33, 34]",[13.97],C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O,"[-1, 0]"
C11991,KEGG,"{u'e-': 280, u'H': 44, u'C': 26, u'O': 10}","InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1",1,"[43, 44]",[13.11],C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C,"[-1, 0]"
C11992,KEGG,"{u'e-': 288, u'H': 46, u'C': 27, u'O': 10}","InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1",1,"[45, 46]",[13.17],CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,"[-1, 0]"
C11993,KEGG,"{u'e-': 162, u'H': 28, u'C': 17, u'O': 4}","InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1",0,[28],[],CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,[0]
C11994,KEGG,"{u'e-': 248, u'H': 44, u'C': 25, u'O': 6, u'N': 1}","InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1",2,"[42, 43, 44]","[12.83, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,"[-1, 0, 1]"
C11995,KEGG,"{u'e-': 256, u'H': 44, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13?,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1",2,"[42, 43, 44]","[12.82, 8.38]",C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC1C,"[-1, 0, 1]"
C11996,KEGG,"{u'e-': 256, u'H': 44, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1",3,"[41, 42, 43, 44]","[13.68, 12.77, 8.38]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,"[-2, -1, 0, 1]"
C11997,KEGG,"{u'e-': 192, u'H': 32, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1",1,"[31, 32]",[9.34],CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,"[-1, 0]"
C11998,KEGG,"{u'e-': 278, u'H': 48, u'C': 28, u'O': 7, u'N': 1}","InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1",3,"[45, 46, 47, 48]","[12.83, 9.35, 7.67]",CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,"[-2, -1, 0, 1]"
C11999,KEGG,"{u'e-': 286, u'H': 48, u'C': 28, u'O': 8, u'N': 1}","InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1",4,"[44, 45, 46, 47, 48]","[13.68, 12.77, 9.35, 7.67]",CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,"[-3, -2, -1, 0, 1]"
C12000,KEGG,"{u'e-': 216, u'H': 38, u'C': 23, u'O': 5}","InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1",0,[38],[],CC[C@H]1C[C@@H](C)C(=O)C=CC(=C[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O)C,[0]
C12001,KEGG,"{u'e-': 310, u'H': 54, u'C': 31, u'O': 8, u'N': 1}","InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30?,31?/m1/s1",3,"[51, 52, 53, 54]","[13.64, 12.68, 7.94]",CC[C@H]1C[C@@H](C)C(=O)C=CC(=C[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)C1OC1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C)C,"[-2, -1, 0, 1]"
C12002,KEGG,"{u'e-': 324, u'H': 52, u'C': 31, u'O': 10, u'N': 1}","InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30?,31?/m1/s1",3,"[49, 50, 51, 52]","[13.63, 12.67, 7.24]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO)C,"[-2, -1, 0, 1]"
C12003,KEGG,"{u'e-': 402, u'H': 62, u'C': 37, u'O': 14, u'N': 1}","InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35?,36-,37?/m1/s1",5,"[57, 58, 59, 60, 61, 62]","[13.75, 13.23, 12.7, 12.09, 7.24]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(OC2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C,"[-4, -3, -2, -1, 0, 1]"
C12006,KEGG,"{u'e-': 538, u'C': 42, u'H': 65, u'O': 21, u'N': 5, u'S': 1}","InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/t22?,23?,24-,25?,30?,31+,32-,33+,34-,35-,36+,37-,39-,41+/m1/s1",3,"[62, 63, 64, 65, 66, 67, 68]","[12.74, 9.11, 7.47, 6.45, 3.72, 2.67]",CC(C)CCCCCCCCC(CC(=O)OC1CN(C)[C@@H]([C@@H](O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2OS(=O)(=O)[O-])[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(=O)[O-])OC(=O)CC(C)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C12007,KEGG,"{u'e-': 444, u'C': 38, u'H': 48, u'O': 12, u'N': 8, u'S': 1}","InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1",4,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[9.77, 9.19, 8.08, 7.37, 5.64, 4.16, 3.62, 3.07]",CSCCC(NC(=O)NC(Cc1cc(O)ccc1)C(=O)[O-])C(=O)NC(C(C)N(C)C(=O)C([NH3+])Cc1cc(O)ccc1)C(=O)NC=C1C[C@@H](O)[C@@H](O1)n1ccc(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C12008,KEGG,"{u'e-': 1352, u'C': 119, u'Cl': 1, u'H': 155, u'O': 40, u'N': 21}","InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100?,118?,119+/m1/s1",0,"[155, 156, 157, 158, 159, 160, 161, 162, 163]","[4.13, 3.73, 3.46, 3.22, 2.99, 2.75, 2.46, 2.06]",CC(C)CC=CC=CC(=O)N[C@@H](CC(=O)N)C(=[NH+][C@H]1[C@H](OC(=O)[C@@H](N=C([O-])[C@@H](C)[NH+]=C([O-])[C@H](CC(C)C)[NH+]=C([O-])CNC(=O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H]([NH+]=C([O-])[C@@H](CCC[NH3+])[NH+]=C([O-])[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H](N=C(O)[C@H]([NH+]=C([O-])[C@@H](CCC[NH3+])N=C(O)[C@H](N=C1O)c1ccc(O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)cc1)[C@H](C)O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1cc(Cl)c(O)cc1)C(=O)N)[O-],"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C12009,KEGG,"{u'e-': 438, u'H': 66, u'C': 43, u'O': 10, u'N': 5}","InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38?,40?,42+,43-/m1/s1",3,"[63, 64, 65, 66, 67, 68]","[12.83, 9.67, 7.68, 5.7, 4.08]",CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(OC2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(c3)c3cnccc3)C(=O)O[C@]12C)OC,"[-2, -1, 0, 1, 2, 3]"
C12011,KEGG,"{u'e-': 296, u'H': 35, u'C': 27, u'O': 8, u'N': 5}","InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1",5,"[30, 31, 32, 33, 34, 35, 36, 37]","[13.9, 9.18, 8.46, 7.76, 7.1, 2.53, 1.49]",CN(C)CC(=O)Nc1cc(N(C)C)c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(=O)N)C(=O)[C@@]4(O)C(=O)C3C(=O)c2c1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C12012,KEGG,"{u'e-': 312, u'H': 39, u'C': 29, u'O': 8, u'N': 5}","InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1",5,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.9, 9.41, 8.83, 8.25, 7.58, 2.92, 1.52]",CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)[C-](C(=O)N)C1=O)N(C)C,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C12013,KEGG,"{u'e-': 860, u'H': 94, u'C': 72, u'O': 26, u'N': 17}","InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1",0,"[94, 95, 96, 97, 98, 99, 100, 101, 102]","[4.54, 4.13, 3.83, 3.57, 3.32, 3.07, 2.78, 2.38]",CCCCCCCCCC(=[NH+][C@@H](Cc1c[nH]c2ccccc12)C(=[NH+][C@@H](CC(=O)N)C(=[NH+][C@@H](CC(=O)[O-])C(=NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CNC(=O)[C@H](CC(=O)[O-])[NH+]=C([O-])[C@@H](C)[NH+]=C([O-])[C@H](CC(=O)[O-])[NH+]=C([O-])[C@H](CCC[NH3+])[NH+]=C([O-])CNC1=O)[C@H](C)CC(=O)[O-])[O-])[O-])[O-])[O-],"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C12014,KEGG,"{u'e-': 838, u'C': 73, u'Cl': 2, u'H': 90, u'O': 26, u'N': 10}","InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48?,49?,51+,52+,53?,54+,55-,56+,57+,58-,59?,61?,62-,63-,71-,72-,73-/m0/s1",0,"[90, 91, 92, 93, 94, 95, 96, 97, 98]","[5.19, 4.38, 3.82, 3.45, 3.12, 2.78, 2.43, 1.98]",C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4C[C@](C)([NH3+])[C@@H](O)[C@H](C)O4)c4cc(c3)[C@@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N[C@@H]1c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC(=O)[C@@H](NC1=O)C(OC1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c1cc(Cl)c(O4)cc1)C(=O)[O-])cc2,"[2, 3, 4, 5, 6, 7, 8, 9, 10]"
C12016,KEGG,"{u'e-': 676, u'C': 58, u'Cl': 3, u'H': 42, u'O': 21, u'N': 7, u'S': 1}","InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49]","[4.06, 3.59, 3.22, 2.89, 2.57, 2.22, 1.76]",[NH3+][C@@H]1c2cc(Oc3cc(cc(O)c3)[C@@H]3NC(=O)[C@@H](Cc4cc(Cl)c(Oc5c([O-])c6cc(c5)[C@@H](NC3=O)C(=O)N[C@@H]3c5cc(c(O)c(Cl)c5)c5c(cc(O)cc5O)[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)c3cc(Cl)c(O6)cc3)C(=O)[O-])cc4)NC1=O)c(OS(=O)(=O)[O-])cc2,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C12017,KEGG,"{u'e-': 258, u'C': 21, u'H': 21, u'O': 7, u'N': 3, u'S': 2}","InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)",0,"[21, 22, 23, 24, 25]","[4.89, 4.13, 3.56, 2.87]",CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)[O-])SC1NC(CS1)C(=O)Nc1cccc(c1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C12018,KEGG,"{u'e-': 240, u'C': 20, u'H': 20, u'O': 5, u'N': 4, u'S': 2}","InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/t9-,10-,14-,15-/m1/s1",1,"[19, 20, 21, 22]","[11.07, 3.09, 0.28]",C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc1nc(cs1)c1cc[n+](CC(=O)N)cc1,"[-1, 0, 1, 2]"
C12019,KEGG,"{u'e-': 184, u'H': 18, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)",0,"[18, 19]",[4.1],CC(O)C1C2CC(=C(N2C1=O)C(=O)[O-])c1ccc(cc1)c1ccccc1,"[-1, 0]"
C12020,KEGG,"{u'e-': 412, u'H': 60, u'C': 42, u'O': 10, u'N': 3}","InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25?,26+,27-,31+,32-,35-,36-,37?,39?,41+,42-/m1/s1",3,"[57, 58, 59, 60, 61, 62, 63]","[12.83, 9.67, 7.68, 4.37, 3.69, 0.72]",CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(OC2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(C[C@@H](C)C(=O)C(C)[C@H]2NC(=O)O[C@]12C)OCC=Cc1cc2ccccc2nc1,"[-2, -1, 0, 1, 2, 3, 4]"
C12021,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/t2-/m1/s1",1,"[6, 7, 8, 9]","[7.39, 6.18, 1.18]",C[C@@H]([NH3+])C(=O)OP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C12022,KEGG,"{u'e-': 144, u'C': 6, u'H': 13, u'O': 7, u'N': 1, u'P': 2}","InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15?/m0/s1",1,"[12, 13, 14, 15, 16]","[9.6, 6.34, 4.21, 1.21]",C[C@@H]([NH3+])P(=O)(C[C@H](C)C(=O)[O-])OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C12023,KEGG,"{u'e-': 214, u'H': 35, u'C': 25, u'O': 1, u'N': 3}","InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+",0,"[35, 36]",[4.6],CCCCCCCCCCCc1ccc([nH]1)C=C1N=C(C=C1OC)c1ccc[nH]1,"[0, 1]"
C12024,KEGG,"{u'e-': 788, u'H': 75, u'C': 67, u'O': 26, u'N': 14}","InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28-,29?,38+,39-,40-,41-,42-,43-,44?,50-,51-,52+,53+,54-,55?/m0/s1",0,"[75, 76, 77, 78, 79, 80, 81, 82, 83]","[4.33, 3.92, 3.63, 3.38, 3.14, 2.89, 2.61, 2.21]",CCCC1OC1C(=[NH+][C@@H](CO)C(=[NH+][C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)[NH+]=C([O-])[C@@H](NC(=O)[C@H](N=C([O-])CNC(=O)[C@H](CC(=O)[O-])[NH+]=C([O-])[C@H]([NH+]=C([O-])[C@H](CC(=O)[O-])[NH+]=C([O-])[C@H](CC(=O)[O-])[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(=O)N)[C@@H](C)CC(=O)[O-])[O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C12025,KEGG,"{u'e-': 126, u'H': 18, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)",2,"[16, 17, 18, 19, 20]","[10.05, 9.37, 4.14, 2.07]",[NH3+]C(CCCC([NH3+])C(=O)[O-])C(O)CC(=O)[O-],"[-2, -1, 0, 1, 2]"
C12026,KEGG,"{u'e-': 96, u'H': 9, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1",3,"[6, 7, 8, 9, 10]","[10.61, 9.19, 8.07, 1.37]",[NH3+][C@H](C(=O)[O-])c1cc(O)cc(O)c1,"[-3, -2, -1, 0, 1]"
C12027,KEGG,"{u'e-': 116, u'H': 17, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1",1,"[16, 17, 18]","[9.33, 2.06]",[NH3+][C@@H](CCCCCC(=O)C1CO1)C(=O)[O-],"[-1, 0, 1]"
C12029,KEGG,"{u'e-': 102, u'H': 17, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1",1,"[16, 17, 18]","[8.99, 2.59]",C/C=C/C[C@@H](C)[C@@H](O)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C12030,KEGG,{},,0,[0],[],,[0]
C12032,KEGG,"{u'e-': 366, u'C': 35, u'Cl': 1, u'H': 36, u'O': 11, u'N': 2}","InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1",3,"[33, 34, 35, 36, 37]","[12.99, 12.22, 8.24, 5.15]",CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2c(Cl)c3c(cc2)c([O-])c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C,"[-4, -3, -2, -1, 0]"
C12033,KEGG,"{u'e-': 96, u'H': 12, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1",1,"[11, 12, 13, 14]","[9.52, 5.22, 1.54]",Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1,"[-1, 0, 1, 2]"
C12034,KEGG,"{u'e-': 942, u'C': 86, u'Cl': 3, u'H': 99, u'O': 26, u'N': 10}","InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61?,62?,64+,65+,66?,67+,68-,69+,70+,71-,72?,74?,75-,76-,84-,85-,86-/m0/s1",0,"[99, 100, 101, 102, 103, 104, 105, 106, 107]","[5.19, 4.38, 3.82, 3.45, 3.12, 2.78, 2.43, 1.98]",C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4C[C@](C)([NH2+]Cc5ccc(cc5)c5ccc(Cl)cc5)[C@@H](O)[C@H](C)O4)c4cc(c3)[C@@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N[C@@H]1c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC(=O)[C@@H](NC1=O)C(OC1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c1cc(Cl)c(O4)cc1)C(=O)[O-])cc2,"[2, 3, 4, 5, 6, 7, 8, 9, 10]"
C12035,KEGG,"{u'e-': 864, u'C': 79, u'Cl': 3, u'H': 85, u'O': 24, u'N': 9}","InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/t33-,47+,48-,55+,57?,59+,60+,61?,62+,63-,64+,65+,66+,67-,69?,70+,78-,79-/m0/s1",0,"[85, 86, 87, 88, 89, 90, 91, 92, 93]","[5.19, 4.38, 3.81, 3.43, 3.09, 2.74, 2.38, 1.93]",C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4OC4C[C@](C)([NH2+]Cc5ccc(cc5)c5ccc(Cl)cc5)[C@H](O)[C@H](C)O4)c4cc(c3)[C@@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N[C@@H]1c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC(=O)[C@@H](NC1=O)[C@H](O)c1cc(Cl)c(O4)cc1)C(=O)[O-])cc2,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C12036,KEGG,"{u'e-': 794, u'C': 72, u'Cl': 3, u'H': 72, u'O': 23, u'N': 8}","InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/t28-,42-,49+,51?,53+,54+,55+,56?,57-,58+,59+,60+,61-,63?,64+,71-,72-/m0/s1",1,"[71, 72, 73, 74, 75, 76, 77, 78, 79]","[9.17, 5.16, 3.91, 3.48, 3.12, 2.78, 2.43, 1.98]",C[C@@H]1OC(C[C@](C)([NH2+]Cc2ccc(cc2)c2ccc(Cl)cc2)[C@@H]1O)OC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(cc3)[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]3c(cc1Oc1c(Cl)cc(cc1)[C@@H](O)[C@@H]1NC(=O)[C@H](NC3=O)c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC1=O)C(=O)[O-])c2,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C12037,KEGG,"{u'e-': 170, u'C': 14, u'H': 15, u'O': 3, u'N': 2, u'S': 2}","InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1",1,"[14, 15, 16, 17, 18]","[10.62, 4.71, 2.68, 1.53]",CN1C(SC[C@H]1C(=O)[O-])[C@H]1CSC(=N1)c1ccccc1O,"[-2, -1, 0, 1, 2]"
C12038,KEGG,"{u'e-': 254, u'C': 21, u'H': 26, u'O': 4, u'N': 3, u'S': 3}","InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1",2,"[24, 25, 26, 27, 28, 29, 30]","[13.99, 10.62, 6.47, 3.55, 2.2, 1.04]",CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C12039,KEGG,"{u'e-': 266, u'C': 27, u'H': 41, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1",0,"[41, 42]",[2.73],C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(=Cc1csc(C)n1)C)/C,"[0, 1]"
C12040,KEGG,"{u'e-': 298, u'C': 26, u'H': 14, u'O': 7, u'N': 8, u'S': 1}","InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3",0,"[14, 15]",[1.74],Cc1c2nc(o1)C1CSC(=N1)c1coc(n1)c1coc(n1)c1coc(n1)c1coc(n1)c1coc(n1)c1c(C)oc2n1,"[0, 1]"
C12041,KEGG,"{u'e-': 678, u'H': 88, u'C': 66, u'O': 13, u'N': 13}","InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1",0,"[88, 89, 90, 91, 92, 93, 94, 95, 96]","[5.1, 4.64, 4.32, 4.04, 3.79, 3.53, 3.23, 2.81]",CC(C)C[C@@H]1[NH+]=C([O-])[C@H](CCC[NH3+])NC(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)N)[NH+]=C([O-])[C@H](CC(=O)N)[NH+]=C([O-])[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)[NH+]=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C12042,KEGG,"{u'e-': 786, u'H': 108, u'C': 72, u'O': 20, u'N': 12}","InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50-,51+,52+,53+,54+,55-,56+,61+,62+/m1/s1",0,"[108, 109, 110, 111, 112, 113, 114, 115, 116]","[4.71, 4.32, 4.04, 3.8, 3.57, 3.32, 3.03, 2.62]",CCCCCCCCCCCCCC(O)CC(=[NH+][C@@H](CCC(=O)[O-])C(=O)N[C@H](CCCN)C(=[NH+][C@@H]1Cc2ccc(OC(=O)[C@@H]([NH+]=C([O-])[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)N)[NH+]=C([O-])[C@@H]3CCCN3C(=O)[C@@H](C)[NH+]=C([O-])[C@H](CCC(=O)[O-])NC(=O)[C@@H](NC1=O)[C@H](C)O)[C@H](C)CC)cc2)[O-])[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C12043,KEGG,"{u'e-': 564, u'H': 91, u'C': 53, u'O': 13, u'N': 7}","InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1",0,"[91, 92, 93, 94, 95, 96, 97, 98, 99]","[5.07, 4.67, 4.37, 4.11, 3.87, 3.61, 3.31, 2.91]",CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C12044,KEGG,"{u'e-': 372, u'H': 47, u'C': 37, u'O': 12, u'N': 1}","InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",3,"[44, 45, 46, 47]","[10.73, 8.94, 7.16]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(O)c2c(O)c3C,"[-3, -2, -1, 0]"
C12045,KEGG,"{u'e-': 338, u'C': 32, u'Cl': 1, u'H': 43, u'O': 9, u'N': 2}","InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1",1,"[42, 43, 44]","[11.72, 3.75]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2,"[-1, 0, 1]"
C12046,KEGG,"{u'e-': 986, u'C': 88, u'Cl': 2, u'H': 98, u'O': 33, u'N': 9}","InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66?,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77?,86?,87+,88+/m1/s1",0,"[98, 99, 100, 101, 102, 103, 104, 105, 106]","[5.26, 4.11, 3.68, 3.35, 3.03, 2.71, 2.36, 1.9]",CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(C[C@H]4NC(=O)[C@H]([NH3+])c5cc(Oc6cc(cc(O)c6)[C@H](NC4=O)C(=O)N[C@@H]4c(cc1Oc1c(Cl)cc(cc1)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=[OH+])C)[C@@H]1NC(=O)[C@H](NC4=O)c4cc(c(O)cc4)c4c(cc(O)cc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(NC1=O)C(=O)[O-])c2)c(O)cc5)cc3,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C12047,KEGG,"{u'e-': 472, u'H': 77, u'C': 47, u'O': 14}","InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1",1,"[76, 77, 78]","[11.11, 4.48]",CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)C=C(C)C(=O)[C@H](C)C[C@H](C)C(=O)[O-])O2)O[C@H]1C,"[-2, -1, 0]"
C12048,KEGG,"{u'e-': 262, u'H': 16, u'C': 25, u'O': 12}","InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3",5,"[11, 12, 13, 14, 15, 16]","[12.93, 12.1, 10.46, 9.7, 8.59]",COC1=CC(=O)c2c(c(O)c3OC4(Oc5c(cc6cc(C)oc(=O)c6c5O)C5OC45)C(O)c3c2O)C1=O,"[-5, -4, -3, -2, -1, 0]"
C12049,KEGG,"{u'e-': 346, u'H': 34, u'C': 35, u'O': 12, u'N': 1}","InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",3,"[31, 32, 33, 34]","[12.96, 9.52, 8.1]",C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c4cc(OC)cc(C)c4ccc3O)C=C3C#C[C@@]4(O[C@@H]4C#C/C=C/2\3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C12050,KEGG,"{u'e-': 862, u'C': 70, u'Cl': 2, u'H': 96, u'O': 38, u'N': 1}","InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38?,39-,45+,46-,47-,48?,49-,50+,51+,52-,53+,55?,56?,57-,58+,59-,60-,63?,64+,65?,66?,67+,68-,69+,70-/m1/s1",7,"[89, 90, 91, 92, 93, 94, 95, 96, 97]","[13.93, 13.13, 12.64, 12.25, 11.8, 10.53, 8.7, 5.82]",COC[C@H]1OC(OC2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(O)cc(O)cc2C)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC)C(OC2O[C@H](C)[C@H]3O[C@@]4(C[C@@H](O)C(OC5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)N(=O)=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C12051,KEGG,"{u'e-': 596, u'C': 48, u'H': 49, u'O': 9, u'N': 13, u'S': 6}","InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1",3,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[8.41, 7.88, 7.33, 5.79, 4.54, 2.78, 2.17, 0.49]",CC=C(NC(=O)c1csc(n1)c1csc(n1)c1nc2c(cc1)c1nc(cs1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(=CC)c1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]([C@@H](C)O)c1nc2cs1)C(=O)NC[C@H](C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C12052,KEGG,"{u'e-': 596, u'C': 49, u'H': 51, u'O': 8, u'N': 13, u'S': 6}","InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1",3,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[8.45, 7.92, 7.39, 5.8, 4.54, 2.78, 2.17, 0.49]",CC=C(NC(=O)c1csc(n1)c1csc(n1)c1nc2c(cc1)c1nc(cs1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(=CC)c1nc(cs1)C(=O)N[C@H](C(C)C)c1nc(cs1)C(=O)N[C@@H](C(C)C)c1nc2cs1)C(=O)NC[C@H](C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C12053,KEGG,"{u'e-': 632, u'C': 51, u'H': 43, u'O': 12, u'N': 13, u'S': 6}","InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25-,31?,33?,36+/m1/s1",4,"[39, 40, 41, 42, 43, 44, 45, 46]","[11.66, 8.29, 7.75, 7.29, 6.65, 5.66, 2.49]",CC=C1NC(=O)[C@@H](NC(=O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)C2CSC(=O)c3c(C)c4c(COC(=O)C(O)C[C@@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)cccc4[nH]3)c1nc(cs1)C(=O)NC(=C)C(=O)N)[C@@H](C)O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C12054,KEGG,"{u'e-': 874, u'C': 72, u'H': 86, u'O': 18, u'N': 19, u'S': 5}","InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26?,30?,31?,32?,33-,34?,35?,39-,45?,47+,48+,49+,51+,52?,53+,71?,72-/m1/s1",2,"[84, 85, 86, 87, 88, 89, 90, 91, 92]","[7.63, 7.03, 4.51, 3.99, 3.58, 3.21, 2.81, 2.28]",CCC(C)[C@@H]1[NH2+][C@@H]2C=Cc3c(nc(cc3C(C)O)C(=O)OC(C)[C@@H]3[NH+]=C([O-])c4csc(n4)[C@H](NC(=O)C4CSC(=N4)C(=CC)NC(=O)[C@@H](N=C(O)c4csc(n4)[C@]4(CCC(=NC4c4csc3n4)c3nc(cs3)C(=[NH+]C(=C)C(=O)NC(=C)C(=O)N)[O-])[NH+]=C([O-])C(C)[NH+]=C([O-])C(=C)NC(=O)C(C)[NH+]=C1[O-])[C@@H](C)O)C(C)(O)C(C)O)[C@H]2O,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C12055,KEGG,"{u'e-': 648, u'C': 54, u'H': 53, u'O': 16, u'N': 16, u'S': 2}","InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1",3,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[8.28, 7.73, 7.24, 6.66, 5.62, 4.5, 3.85, 2.5]",CO[C@H]1NC(=O)c2c(C)oc(n2)C(=CC(C)O)NC(=O)[C@@H](NC(=O)c2csc(n2)c2c(nc(cc2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)c2coc(n2)C(=C)NC(=O)C(=C)[NH+]=C(O)c2c(C)oc(n2)C(=CC)NC(=O)c2csc1n2)[C@@H](C)O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C12056,KEGG,"{u'e-': 210, u'H': 34, u'C': 19, u'O': 5, u'N': 3}","InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1",1,"[33, 34, 35, 36, 37, 38]","[13.4, 5.92, 4.94, 1.91, 0.83]",CCCCC[C@H](CC(=NO)[O-])C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,"[-2, -1, 0, 1, 2, 3]"
C12057,KEGG,"{u'e-': 338, u'C': 26, u'H': 35, u'O': 12, u'N': 5, u'S': 1}","InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/t11-,13?,14-,15-,16+,20-/m0/s1",3,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[10.13, 8.76, 7.79, 4.18, 3.64, 3.15, 2.57, 0.45]",C[C@H](NC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2[C@H](O)CCN2C(=O)C([NH3+])CO)C(=O)N1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C12058,KEGG,"{u'e-': 120, u'H': 17, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1",1,"[16, 17]",[12.56],C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N,"[-1, 0]"
C12059,KEGG,"{u'e-': 146, u'H': 7, u'C': 12, u'O': 2, u'Cl': 3}","InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",1,"[6, 7]",[7.68],Oc1c(Oc2c(Cl)cc(Cl)cc2)ccc(Cl)c1,"[-1, 0]"
C12062,KEGG,"{u'e-': 224, u'H': 32, u'C': 25, u'O': 2, u'N': 4}","InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/t22-,23-/m0/s1",2,"[30, 31, 32, 33, 34]","[9.91, 8.0, 4.67, 1.19]",CN([C@@H](CCC[NH3+])C(=O)Nc1cc2ccccc2cc1)C(=O)[C@@H]([NH3+])Cc1ccccc1,"[0, 1, 2, 3, 4]"
C12063,KEGG,"{u'e-': 382, u'H': 46, u'C': 30, u'O': 16, u'N': 4}","InChI=1S/C30H46N4O16/c1-11(2)5-4-6-16(38)32-19-23(43)20(40)14(47-29(19)50-28-18(31-12(3)36)22(42)21(41)15(10-35)48-28)9-13(37)26-24(44)25(45)27(49-26)34-8-7-17(39)33-30(34)46/h4,6-8,11,13-15,18-29,35,37,40-45H,5,9-10H2,1-3H3,(H,31,36)(H,32,38)(H,33,39,46)/b6-4+/t13-,14+,15+,18+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28?,29?/m0/s1",4,"[42, 43, 44, 45, 46, 47, 48, 49]","[13.54, 13.02, 12.41, 7.5, 6.15, 5.4, 1.94]",CC(C)CC=CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)OC1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C12064,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3",1,"[7, 8]",[9.03],CC(=O)Oc1cccc(O)c1,"[-1, 0]"
C12065,KEGG,"{u'e-': 270, u'C': 28, u'H': 48, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1",1,"[47, 48]",[9.51],CC[NH+](CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3,"[0, 1]"
C12066,KEGG,"{u'e-': 308, u'C': 31, u'H': 53, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20-,22+,24?,25?,26-,29+,30-,31-/m0/s1",1,"[52, 53, 54, 55]","[9.68, 4.42, 2.0]",CC(C)C([NH3+])C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)C2[C@@]1(C)[C@@H](C)CC3,"[0, 1, 2, 3]"
C12067,KEGG,"{u'e-': 112, u'H': 18, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5-,6-,7-,8?/m1/s1",3,"[15, 16, 17, 18]","[12.97, 11.71, 7.43]",C[NH+](C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C12068,KEGG,"{u'e-': 672, u'C': 56, u'H': 55, u'O': 10, u'N': 15, u'S': 6}","InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)",2,"[53, 54, 55, 56, 57, 58, 59, 60]","[12.01, 7.59, 6.39, 5.84, 5.35, 3.53, 2.87]",CNC(=O)CC1NC(=O)c2csc(n2)c2c(nc(cc2)c2nc(cs2)C2=NC(CO2)C(=O)N2CCCC2C(=O)N)c2csc(n2)c2csc(n2)C(NC(=O)CNC(=O)c2c(COC)sc(n2)C(NC(=O)c2c(C)sc1n2)C(C)C)C(O)c1ccccc1,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C12069,KEGG,"{u'e-': 46, u'H': 3, u'C': 3, u'O': 3}","InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1+",1,"[2, 3, 4]","[8.33, 4.1]",[O-]C(=O)CC=O,"[-2, -1, 0]"
C12070,KEGG,"{u'e-': 452, u'H': 66, u'C': 47, u'O': 13}","InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34-,35+,37?,38?,39?,40?,43?,44-,45-,46+,47+/m0/s1",3,"[63, 64, 65, 66]","[13.84, 13.18, 12.64]",CO[C@H]1[C@@H](C)O[C@@H](O[C@@H](C)C(O)/C=C/C=CC=CC(=O)C(C)C(O)C(C)C2CC=CC=CCCC(=O)C(=O)C(=CC=CC(=CC(O)/C(=C\CC(=O)O2)/C)C)C)[C@H](OC)[C@H]1O,"[-3, -2, -1, 0]"
C12072,KEGG,"{u'e-': 172, u'H': 22, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H22N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,10,14,16,18-19,21H,7-9H2,1-2H3/b11-3-/t14?,16-,18-,19-/m0/s1",0,"[22, 23]",[5.89],COc1ccc2c([nH]c3c2C[C@H]2[C@@H](C=O)C4C[C@@H]3N2C/C/4=C/C)c1,"[0, 1]"
C12073,KEGG,"{u'e-': 194, u'H': 24, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4-/t14?,17-,18-,19-,21+,22+/m0/s1",0,"[24, 25, 26]","[5.8, 3.26]",COc1cc2c(cc1)[C@@]13C[C@H]4[C@@H]([C@H]1OC(=O)C)C1C[C@H](N4C/C/1=C/C)C3=N2,"[0, 1, 2]"
C12075,KEGG,"{u'e-': 166, u'H': 25, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12?,15-,16-,17?,18-,19+,20+/m0/s1",1,"[24, 25, 26]","[7.59, 0.38]",C/C=C\1/C[NH+]2[C@H]3C[C@]45[C@H](O)C3C1C[C@H]2[C@@H]4N(C)c1ccccc51,"[0, 1, 2]"
C12076,KEGG,"{u'e-': 166, u'H': 20, u'C': 15, u'O': 7}","InChI=1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9?,12+,13-,14+,15-/m1/s1",2,"[18, 19, 20]","[13.4, 12.59]",C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)C3C[C@@]12CC(=O)O3,"[-2, -1, 0]"
C12077,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",0,"[29, 30]",[4.59],CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C(=O)[O-],"[-1, 0]"
C12078,KEGG,"{u'e-': 164, u'H': 27, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",0,"[27, 28]",[4.55],CC(C)c1cc2c(cc1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C(=O)[O-],"[-1, 0]"
C12079,KEGG,"{u'e-': 144, u'H': 16, u'C': 12, u'O': 7}","InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1",3,"[13, 14, 15, 16]","[13.2, 12.2, 9.82]",OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C12080,KEGG,"{u'e-': 196, u'H': 15, u'C': 22, u'O': 6}","InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3",3,"[12, 13, 14, 15, 16]","[8.73, 8.11, 7.58, 6.66]",Cc1c2c(O)cc3c4c2c(c(O)c1)C(=O)c1c4c(c(O)cc1[O-])C(=O)C3(C)C,"[-4, -3, -2, -1, 0]"
C12081,KEGG,"{u'e-': 494, u'H': 75, u'C': 47, u'O': 17}","InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36?,37?,39?,40?,41+,43+,44-,45+,46+,47+/m0/s1",4,"[71, 72, 73, 74, 75, 76]","[13.47, 13.03, 12.61, 12.06, 3.36]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)COC2OC2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C12082,KEGG,"{u'e-': 266, u'H': 29, u'C': 18, u'O': 16}","InChI=1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13?,14?,16+,17?,18?/m0/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.83, 13.18, 12.71, 12.16, 11.28, 3.03]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](CO)OC2OC2[C@H](O)O[C@@H]([C@@H](O)[C@@H]2O)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12083,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-",0,"[29, 30]",[4.86],CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)[O-],"[-1, 0]"
C12085,KEGG,"{u'e-': 120, u'H': 10, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+",2,"[8, 9, 10]","[9.48, 7.39]",Oc1ccc(C=Cc2cc(O)cc(=O)o2)cc1,"[-2, -1, 0]"
C12087,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+",2,"[10, 11, 12]","[9.05, 7.42]",Oc1ccc(C=CC(=O)Cc2cc(O)cc(=O)o2)cc1,"[-2, -1, 0]"
C12088,KEGG,"{u'e-': 86, u'H': 10, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+",1,"[9, 10]",[9.04],CC(=O)C=Cc1ccc(O)cc1,"[-1, 0]"
C12089,KEGG,"{u'e-': 162, u'C': 15, u'H': 17, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/b7-4+",2,"[15, 16, 17, 18, 19]","[11.07, 9.04, 6.06, 4.07]",CC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1,"[-2, -1, 0, 1, 2]"
C12090,KEGG,"{u'e-': 128, u'H': 12, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3/b7-4+",2,"[10, 11, 12]","[9.48, 7.31]",Cc1c(O)cc(oc1=O)C=Cc1ccc(O)cc1,"[-2, -1, 0]"
C12091,KEGG,"{u'e-': 462, u'H': 66, u'C': 42, u'O': 18}","InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42-/m0/s1",6,"[60, 61, 62, 63, 64, 65, 66]","[13.63, 13.21, 12.83, 12.38, 11.89, 7.18]",CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12092,KEGG,"{u'e-': 470, u'C': 29, u'H': 39, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23?,27-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46]","[6.1, 5.52, 4.88, 3.79, 3.12, 1.9, 0.82]",CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C12093,KEGG,"{u'e-': 126, u'H': 11, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3",2,"[9, 10, 11]","[9.66, 8.04]",Cn1c2ccccc2c(O)c2c(O)cc(=O)cc12,"[-2, -1, 0]"
C12095,KEGG,"{u'e-': 310, u'H': 26, u'C': 30, u'O': 13}","InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 12.42, 11.75, 9.31, 8.46, 7.54, 2.55]",O[C@@H]1[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(=O)c3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12096,KEGG,"{u'e-': 396, u'H': 36, u'C': 36, u'O': 18}","InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36, 37]","[13.62, 12.59, 12.08, 11.46, 9.41, 7.98, 6.65]",OC[C@H]1O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12098,KEGG,"{u'e-': 342, u'H': 48, u'C': 36, u'O': 8, u'N': 2}","InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1",0,"[48, 49, 50, 51, 52]","[5.76, 4.94, 1.8, 0.9]",CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CCC=C(C)[C@H](O)[C@@H](C)[C@H](C/C=C/C=C/C=C/1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2=O,"[0, 1, 2, 3, 4]"
C12099,KEGG,"{u'e-': 290, u'H': 34, u'C': 31, u'O': 7, u'N': 2}","InChI=1S/C31H34N2O7/c34-23-17-18-24(35)27(23)33-26(37)16-10-3-4-11-19-31(39)20-22(28(38)29-30(31)40-29)32-25(36)15-9-2-1-6-12-21-13-7-5-8-14-21/h1-4,6,9-12,15-16,19-21,29-30,34,39H,5,7-8,13-14,17-18H2,(H,32,36)(H,33,37)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t29-,30-,31+/m1/s1",2,"[32, 33, 34, 35, 36, 37, 38]","[13.15, 10.73, 6.16, 5.54, 2.01, 0.99]",OC1=C(NC(=O)C=CC=CC=C[C@]2(O)C=C(NC(=O)C=CC=CC=CC3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1,"[-2, -1, 0, 1, 2, 3, 4]"
C12100,KEGG,"{u'e-': 150, u'H': 31, u'C': 17, u'O': 2}","InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)",0,"[31, 32]",[4.95],[O-]C(=O)CCCCCCCCCCC1CCCCC1,"[-1, 0]"
C12101,KEGG,"{u'e-': 68, u'H': 9, u'C': 7, u'O': 2}","InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)",0,"[9, 10]",[4.85],[O-]C(=O)C1=CCCCC1,"[-1, 0]"
C12102,KEGG,"{u'e-': 430, u'H': 69, u'C': 43, u'O': 12, u'N': 1}","InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1",1,"[68, 69]",[9.96],CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)/C(=C/[C@@H]1CC[C@@H](O)[C@@H](C1)OC)/C,"[-1, 0]"
C12103,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)",0,"[33, 34]",[4.95],[O-]C(=O)CCCCCCCCCCC1CCCCCC1,"[-1, 0]"
C12104,KEGG,"{u'e-': 78, u'H': 13, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)",0,"[13, 14]",[4.89],[O-]C(=O)C1CCCCCC1,"[-1, 0]"
C12105,KEGG,"{u'e-': 108, u'H': 4, u'C': 8, u'S': 2, u'O': 3}","InChI=1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,9H",1,"[3, 4]",[7.9],Oc1cccc(=S)c2c1c(=O)os2,"[-1, 0]"
C12106,KEGG,"{u'e-': 150, u'C': 7, u'H': 12, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)",2,"[10, 11, 12, 13, 14, 15]","[13.16, 8.96, 6.67, 2.74, 1.46]",[NH3+]C(CC(=O)C(=O)[O-])C(O)C(O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0, 1]"
C12107,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)",1,"[5, 6, 7, 8]","[9.84, 4.56, 2.84]",Nc1cc(O)cc(c1)C(=O)[O-],"[-2, -1, 0, 1]"
C12108,KEGG,"{u'e-': 90, u'H': 8, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1",2,"[6, 7, 8, 9]","[12.82, 9.27, 3.11]",NC1=C(O)C(=O)CC(C1)C(=O)[O-],"[-3, -2, -1, 0]"
C12109,KEGG,"{u'e-': 100, u'H': 11, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1",3,"[8, 9, 10, 11, 12]","[13.71, 12.75, 8.95, 3.17]",[NH3+][C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C12110,KEGG,"{u'e-': 74, u'H': 9, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)",1,"[8, 9, 10]","[9.84, 4.4]",[NH3+]C1CC(=CC=C1)C(=O)[O-],"[-1, 0, 1]"
C12111,KEGG,"{u'e-': 294, u'H': 38, u'C': 31, u'O': 7, u'N': 2}","InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1",2,"[36, 37, 38, 39, 40, 41, 42]","[13.15, 10.73, 6.16, 5.54, 2.01, 0.99]",CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O,"[-2, -1, 0, 1, 2, 3, 4]"
C12112,KEGG,"{u'e-': 266, u'H': 36, u'C': 20, u'O': 13, u'N': 1}","InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8?,9?,10-,11-,12+,13+,14-,15+,16+,17-,18-,19?,20?/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.99, 13.47, 13.07, 12.66, 12.08, 7.41]",OC[C@H]1CC([NH2+]C2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C12113,KEGG,"{u'e-': 102, u'H': 12, u'C': 7, u'O': 6}","InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1",3,"[9, 10, 11, 12]","[13.46, 12.6, 8.71]",OC[C@@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C12114,KEGG,"{u'e-': 86, u'H': 5, u'C': 7, u'O': 3, u'N': 2}","InChI=1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)",1,"[4, 5, 6, 7]","[8.43, 6.99, 5.45]",NC(=O)c1cc(N=O)c([O-])cc1,"[-2, -1, 0, 1]"
C12115,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)",1,"[5, 6, 7, 8]","[10.48, 5.09, 3.38]",Nc1c(O)ccc(c1)C(=O)[O-],"[-2, -1, 0, 1]"
C12116,KEGG,"{u'e-': 270, u'H': 20, u'C': 30, u'O': 5, u'N': 4}","InChI=1S/C30H22N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,32,35H,1-2H3,(H,36,37)(H,38,39)",0,"[20, 21, 22]","[4.75, 4.15]",CC(O)c1c2nc3c(nc2ccc1)c(cc1c3C(C)c2c3n1c1cccc(C(=O)[O-])c1[nH]c3ccc2)C(=O)[O-],"[-2, -1, 0]"
C12117,KEGG,"{u'e-': 140, u'H': 11, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)",0,"[11, 12]",[3.67],CC(O)c1c2nc3cccc(C(=O)[O-])c3nc2ccc1,"[-1, 0]"
C12118,KEGG,"{u'e-': 148, u'H': 14, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3",0,[14],[],COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O,[0]
C12119,KEGG,"{u'e-': 138, u'H': 6, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)",0,"[6, 7, 8]","[3.99, 3.35]",[O-]C(=O)c1cccc2nc3c(cccc3nc12)C(=O)[O-],"[-2, -1, 0]"
C12120,KEGG,"{u'e-': 138, u'H': 9, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)",0,"[9, 10]",[3.66],CC(=O)c1c2nc3cccc(C(=O)[O-])c3nc2ccc1,"[-1, 0]"
C12121,KEGG,"{u'e-': 92, u'H': 11, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1",2,"[9, 10, 11, 12]","[13.35, 9.45, 4.0]",[NH3+][C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)[O-],"[-2, -1, 0, 1]"
C12122,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2",4,"[10, 11, 12, 13, 14]","[12.67, 10.91, 9.71, 9.05]",Oc1cc(O)c2CCC(Oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C12123,KEGG,"{u'e-': 132, u'H': 9, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H",1,"[8, 9, 10]","[8.73, 6.5]",Oc1ccc(cc1)c1cc(=O)c2c(o1)cc([O-])cc2,"[-2, -1, 0]"
C12124,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1",3,"[11, 12, 13, 14]","[10.89, 9.68, 9.08]",OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C12125,KEGG,"{u'e-': 140, u'H': 12, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3",1,"[11, 12]",[8.96],COc1cc2c(cc1)c(=O)c(co2)c1ccc(O)cc1,"[-1, 0]"
C12126,KEGG,{},,0,[0],[],,[0]
C12127,KEGG,"{u'e-': 160, u'H': 14, u'C': 15, u'O': 7}","InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1",5,"[9, 10, 11, 12, 13, 14]","[13.94, 11.23, 10.61, 9.51, 8.73]",O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1,"[-5, -4, -3, -2, -1, 0]"
C12128,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1",3,"[11, 12, 13, 14]","[10.81, 9.73, 9.15]",O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,"[-3, -2, -1, 0]"
C12129,KEGG,"{u'e-': 778, u'H': 63, u'C': 64, u'O': 41}","InChI=1S/C64H66O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h1-16,35-37,42-52,54-57,61-65,76-86H,17-20H2,(H8-,66,67,68,69,70,71,72,73,87,88,89,90,91,92)/p+1/t35-,36-,37-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57?,61-,62-,63-,64?/m1/s1",4,"[59, 60, 61, 62, 63, 64, 65, 66]","[12.5, 9.71, 9.16, 8.63, 4.4, 3.22, 2.63]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-])O[C@H]2Oc2c(oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2)c2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c(O)cc2)[C@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12130,KEGG,"{u'e-': 674, u'H': 59, u'C': 57, u'O': 34}","InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p+1/t33-,34-,35-,39-,40+,41-,42+,43+,44+,45+,46+,47-,48-,50+,51-,52?,54-,55-,56-,57?/m1/s1",6,"[53, 54, 55, 56, 57, 58, 59, 60]","[12.95, 12.46, 11.95, 9.55, 9.05, 8.56, 2.81]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2)c2cc(O)c(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c2)[C@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12131,KEGG,"{u'e-': 718, u'H': 60, u'C': 60, u'O': 37}","InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55?,57-,58-,59-,60?/m1/s1",5,"[55, 56, 57, 58, 59, 60, 61, 62]","[12.69, 12.05, 9.7, 9.14, 8.6, 3.57, 2.72]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@H]2Oc2c(oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2)c2cc(O)c(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c2)[C@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12132,KEGG,"{u'e-': 786, u'H': 63, u'C': 64, u'O': 42}","InChI=1S/C64H66O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h1-15,34-36,42-52,54-57,61-65,77-87H,16-19H2,(H9-,66,67,68,69,70,71,72,73,76,88,89,90,91,92,93)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57?,61-,62-,63-,64?/m1/s1",4,"[59, 60, 61, 62, 63, 64, 65, 66]","[12.69, 12.05, 9.29, 8.66, 4.39, 3.15, 2.56]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-])O[C@H]2Oc2c(oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2)c2cc(O)c(O)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c2)[C@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12133,KEGG,"{u'e-': 694, u'H': 56, u'C': 58, u'O': 36}","InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48-,49?,51?,52-,53?,56-,57-,58?/m1/s1",5,"[51, 52, 53, 54, 55, 56, 57, 58]","[13.85, 12.49, 11.04, 9.12, 8.12, 4.38, 2.92]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(=O)OC(C(O)C(=O)[O-])C(=O)[O-])O[C@H]2Oc2c(oc3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c3c2)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12134,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H",3,"[7, 8, 9, 10, 11]","[9.93, 8.67, 7.99, 6.54]",Oc1cc(O)c(cc1)c1coc2cc(=O)cc(O)c2c1O,"[-3, -2, -1, 0, 1]"
C12135,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3",2,"[10, 11, 12, 13]","[8.72, 8.01, 6.54]",COc1cc(O)c(cc1)c1coc2cc(O)cc(=O)c2c1O,"[-2, -1, 0, 1]"
C12136,KEGG,"{u'e-': 160, u'H': 14, u'C': 15, u'O': 7}","InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1",5,"[9, 10, 11, 12, 13, 14]","[13.94, 11.23, 10.61, 9.51, 8.73]",O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1,"[-5, -4, -3, -2, -1, 0]"
C12137,KEGG,"{u'e-': 226, u'H': 20, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1",4,"[16, 17, 18, 19, 20, 21]","[13.2, 12.2, 8.45, 7.54, 6.4]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C12138,KEGG,"{u'e-': 242, u'H': 20, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1",6,"[14, 15, 16, 17, 18, 19, 20, 21]","[13.5, 12.95, 12.18, 10.76, 7.88, 7.29, 6.37]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12139,KEGG,"{u'e-': 250, u'H': 22, u'C': 22, u'O': 12}","InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1",5,"[17, 18, 19, 20, 21, 22, 23]","[13.21, 12.33, 11.65, 8.5, 7.54, 6.39]",COc1cc(cc(O)c1O)c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C12140,KEGG,"{u'e-': 258, u'H': 24, u'C': 23, u'O': 12}","InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1",4,"[20, 21, 22, 23, 24, 25]","[13.2, 12.2, 8.06, 7.42, 6.38]",COc1cc(cc(OC)c1O)c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C12141,KEGG,"{u'e-': 242, u'H': 22, u'C': 22, u'O': 11}","InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1",4,"[18, 19, 20, 21, 22, 23]","[13.2, 12.2, 8.48, 7.54, 6.4]",COc1c(O)ccc(c1)c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C12142,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1",0,[24],[],C[C@@H]1CCC=C(C)[C@@]21CC[C@H](C2)C(=C)C,[0]
C12143,KEGG,"{u'e-': 110, u'H': 10, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)",0,"[10, 11]",[4.2],Nc1cc2c([nH]c3ccccc3c2=O)cc1,"[0, 1]"
C12144,KEGG,"{u'e-': 178, u'H': 40, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1",2,"[38, 39, 40]","[13.45, 8.91]",CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO,"[-1, 0, 1]"
C12145,KEGG,{},,0,[0],[],,[0]
C12146,KEGG,{},,0,[0],[],,[0]
C12147,KEGG,"{u'e-': 104, u'C': 4, u'H': 8, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",1,"[7, 8, 9, 10, 11]","[9.47, 6.47, 2.15, 1.21]",C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C12148,KEGG,"{u'e-': 278, u'H': 42, u'C': 30, u'O': 7}","InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1",1,"[41, 42]",[9.06],CO[C@@H](/C=C/C=C/C(=C/C)/C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1c(C)c(=O)c2c(o1)c(O)c(OC)cc2OC,"[-1, 0]"
C12149,KEGG,"{u'e-': 254, u'H': 38, u'C': 28, u'O': 6}","InChI=1S/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3/b11-9+,12-10+,17-8+/t18-,20+,23-,28-/m0/s1",1,"[37, 38, 39]","[8.18, 6.57]",CO[C@@H](/C=C/C=C/C(=C/C)/C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1c(C)c(O)c2c(=O)cc(O)cc2o1,"[-1, 0, 1]"
C12150,KEGG,"{u'e-': 262, u'H': 39, u'C': 29, u'O': 6}","InChI=1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1",0,"[39, 40]",[6.57],CO[C@@H](/C=C/C=C/C(=C/C)/C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1c(C)c(=O)c2c(OC)cc([O-])cc2o1,"[-1, 0]"
C12151,KEGG,"{u'e-': 406, u'H': 70, u'C': 44, u'O': 9}","InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1",1,"[69, 70]",[13.58],C[C@@H](O)C[C@@H](O)[C@H](C)/C=C(\C)/C[C@H](C)[C@H]1C/C=C(\C)/C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)C=C/C(=C/C(=C/C=C/C(=C/[C@H](O)[C@@H](O)C[C@H](C)O)/C)/C)/C,"[-1, 0]"
C12152,KEGG,"{u'e-': 416, u'H': 64, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H63NO14/c1-21(2)37(46)54-36-25(6)50-30(20-39(36,7)47)52-33-24(5)51-38(32(45)31(33)40(8)9)53-34-26(16-17-41)18-22(3)27(42)15-13-11-12-14-23(4)49-29(44)19-28(43)35(34)48-10/h11-13,15,17,21-26,28,30-36,38,43,45,47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t22-,23-,24-,25+,26+,28-,30?,31-,32-,33-,34?,35+,36+,38?,39-/m1/s1",3,"[61, 62, 63, 64]","[13.56, 12.68, 7.2]",CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=CC(=O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C,"[-2, -1, 0, 1]"
C12153,KEGG,"{u'e-': 266, u'C': 26, u'H': 39, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1",0,"[39, 40]",[2.73],C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(=Cc1csc(C)n1)C,"[0, 1]"
C12154,KEGG,"{u'e-': 274, u'C': 27, u'H': 41, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1",0,"[41, 42]",[2.73],C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(=Cc1csc(C)n1)C,"[0, 1]"
C12155,KEGG,"{u'e-': 500, u'H': 75, u'C': 47, u'O': 17, u'N': 1}","InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34?,35+,36+,37-,38-,40+,41-,42+,43+,44-,46?,47+/m0/s1",4,"[71, 72, 73, 74, 75, 76]","[13.5, 12.72, 11.82, 9.11, 3.61]",C[C@H]1OC(OC2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)[O-])C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C12156,KEGG,"{u'e-': 570, u'H': 85, u'C': 53, u'O': 20, u'N': 1}","InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37?,38+,39+,40+,41-,42-,44-,45+,46-,47-,48+,49-,50+,52?,53+/m0/s1",5,"[80, 81, 82, 83, 84, 85, 86]","[13.68, 13.15, 12.61, 11.8, 9.11, 3.61]",C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(=O)[O-])C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H]1C)OC1O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C12157,KEGG,"{u'e-': 230, u'H': 41, u'C': 25, u'O': 4, u'N': 1}","InChI=1S/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8+,13-12+,18-15+,19-10+,20-14+/t21-,22+,23?,24+/m1/s1",0,"[41, 42, 43]","[6.47, 4.3]",CC(C)/C=C(\C)/[C@H](O)[C@H](C)/C=C(\C)/C=C/C(O)CC=CC=C(C)C(=O)N[C@@H](C)CO,"[0, 1, 2]"
C12158,KEGG,"{u'e-': 228, u'H': 41, u'C': 26, u'O': 3, u'N': 1}","InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19?,23-,24+,25+/m1/s1",0,"[41, 42, 43]","[6.58, 4.43]",CCC(C)/C=C(\C)/[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)CO,"[0, 1, 2]"
C12159,KEGG,"{u'e-': 220, u'H': 39, u'C': 25, u'O': 3, u'N': 1}","InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1",0,"[39, 40, 41]","[6.58, 4.43]",CC(C)/C=C(\C)/[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)CO,"[0, 1, 2]"
C12160,KEGG,"{u'e-': 212, u'H': 37, u'C': 24, u'O': 3, u'N': 1}","InChI=1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/b9-8-,12-10+,14-11+,18-16+,19-13+,20-15+/t21-,22+,23+/m1/s1",0,"[37, 38, 39]","[6.58, 4.43]",CC/C=C(\C)/[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)CO,"[0, 1, 2]"
C12161,KEGG,"{u'e-': 204, u'H': 35, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10+,13-11+,17-15+,18-7+,19-14+/t20-,21+,22+/m1/s1",0,"[35, 36, 37]","[6.58, 4.43]",C/C=C(\C)/[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)CO,"[0, 1, 2]"
C12162,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1",1,"[17, 18]",[8.72],O[C@@H]1C[C@H]2[NH+]3CC[C@]2(C=C1)c1cc2c(OCO2)cc1C3,"[0, 1]"
C12163,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1",1,"[19, 20]",[8.24],COc1c2C[NH+]3CC[C@]4(C=C[C@H](O)C[C@@H]34)c2cc2c1OCO2,"[0, 1]"
C12164,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14?,15-,16-/m0/s1",1,"[17, 18]",[8.21],O[C@H]1C[NH+]2Cc3cc4c(OCO4)cc3[C@@]31C=C[C@H](O)CC23,"[0, 1]"
C12165,KEGG,"{u'e-': 174, u'H': 20, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1",1,"[19, 20]",[8.36],CC(=O)O[C@@H]1C[C@@H]2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2c(OCO2)cc1C3,"[0, 1]"
C12166,KEGG,"{u'e-': 174, u'H': 20, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1",2,"[18, 19, 20]","[13.76, 8.05]",CC(=O)O[C@@H]1[C@@H](O)C=C2CC[NH+]3Cc4cc5c(OCO5)cc4[C@H]1[C@@H]23,"[-1, 0, 1]"
C12167,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1",3,"[17, 18, 19, 20]","[10.3, 9.69, 7.87]",COc1c(O)cc2C[NH+](C)C[C@@H](c3ccc(O)cc3)c2c1,"[-2, -1, 0, 1]"
C12168,KEGG,"{u'e-': 168, u'H': 20, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1",1,"[19, 20]",[8.29],COc1c2C[NH+]3CC[C@]4([C@H]5O[C@H]5[C@H](O)C[C@@H]34)c2cc2c1OCO2,"[0, 1]"
C12169,KEGG,"{u'e-': 170, u'H': 22, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1",2,"[20, 21, 22]","[13.49, 8.05]",COc1c2C[NH+]3CC[C@@]4([C@H]3CC[C@H](O)[C@@H]4O)c2cc2c1OCO2,"[-1, 0, 1]"
C12170,KEGG,"{u'e-': 154, u'H': 20, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8?,11-,14?,15?,16-/m1/s1",2,"[18, 19, 20]","[13.65, 8.99]",O[C@@H]1CC2CC[NH+]3Cc4cc5c(OCO5)cc4C(C23)[C@@H]1O,"[-1, 0, 1]"
C12171,KEGG,"{u'e-': 198, u'H': 24, u'C': 20, u'O': 6, u'N': 1}","InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/t12?,17-,18?,19?,20-/m1/s1",1,"[23, 24]",[9.43],CC(=O)O[C@@H]1CC2CC[NH+]3Cc4cc5c(OCO5)cc4C(C23)[C@@H]1OC(=O)C,"[0, 1]"
C12172,KEGG,"{u'e-': 162, u'H': 22, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/t11-,13-,14-,17-/m1/s1",2,"[20, 21, 22]","[13.97, 8.27]",COc1c2O[C@@H]3C[C@H](O)C=C[C@]43[C@H](O)C[NH+](C)Cc(cc1)c24,"[-1, 0, 1]"
C12173,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1",1,"[19, 20]",[9.56],COc1c2O[C@H]3C[C@@H](O)C=C[C@@]43CC[NH2+]Cc(cc1)c24,"[0, 1]"
C12174,KEGG,"{u'e-': 168, u'H': 20, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16?,17+/m1/s1",2,"[18, 19, 20]","[12.71, 7.12]",CO[C@H]1C[C@@H]2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2c(OCO2)cc1C3O,"[-1, 0, 1]"
C12176,KEGG,"{u'e-': 344, u'H': 47, u'C': 35, u'O': 10, u'N': 1}","InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1",2,"[45, 46, 47, 48, 49]","[13.78, 9.4, 5.63, 1.2]",CC1C(O)C2=C3C(=O)C=C(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)C3=C1O)C)C2=O,"[-2, -1, 0, 1, 2]"
C12177,KEGG,"{u'e-': 238, u'H': 33, u'C': 25, u'O': 6, u'N': 1}","InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1",1,"[32, 33, 34, 35]","[9.45, 5.02, 1.01]",CO[C@@H]1C=CC=C(C)Cc2cc(NC(=O)C[C@H](O)/C(=C/[C@H](C)[C@@H](O)CC1=O)/C)cc(O)c2,"[-1, 0, 1, 2]"
C12178,KEGG,"{u'e-': 174, u'H': 20, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1",1,"[19, 20]",[7.55],CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3OC(=O)c4cc5c(OCO5)cc4[C@@]23C=C1,"[0, 1]"
C12179,KEGG,"{u'e-': 176, u'H': 22, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1",2,"[20, 21, 22]","[11.09, 7.56]",CO[C@H]1C[C@@H]2[NH+](C)C[C@]3(O)OCc4cc5c(OCO5)cc4[C@@]23C=C1,"[-1, 0, 1]"
C12180,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1",2,"[18, 19, 20]","[9.84, 8.53]",COc1c(O)cc2C[NH+]3CC[C@@]4(C=C[C@@H](O)C[C@H]34)c2c1,"[-1, 0, 1]"
C12181,KEGG,"{u'e-': 136, u'H': 15, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3",0,"[15, 16]",[4.16],CNc1ccccc1c1cc2c(OCO2)cc1CO,"[0, 1]"
C12182,KEGG,"{u'e-': 116, u'H': 9, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2",0,"[9, 10]",[4.96],C1Oc2c(O1)cc1c(cnc3ccccc13)c2,"[0, 1]"
C12183,KEGG,"{u'e-': 238, u'H': 29, u'C': 26, u'O': 5, u'N': 2}","InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1",2,"[27, 28, 29]","[10.25, 7.15]",CO[C@H]1C[C@@H]2N(C)C(=O)[C@H]3[NH+](CCc4ccc(O)cc4)Cc4cc5c(OCO5)cc4[C@@]23C=C1,"[-1, 0, 1]"
C12184,KEGG,"{u'e-': 178, u'H': 24, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/t14-,15+,16+,17-,18-/m0/s1",2,"[22, 23, 24]","[13.27, 8.05]",CO[C@@H]1[C@@H](O)[C@@H]2[C@@H]3[NH+](CC=C3[C@H]1O)Cc1cc(OC)c(OC)cc21,"[-1, 0, 1]"
C12185,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/t11-,12+,15-,16-/m1/s1",2,"[16, 17, 18]","[13.43, 7.87]",O[C@H]1CC=C2[C@H]3C[NH+](Cc4cc5c(OCO5)cc34)[C@H]2[C@@H]1O,"[-1, 0, 1]"
C12186,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1",2,"[16, 17, 18]","[13.63, 7.86]",O[C@H]1C[C@@H]2[NH+]3C[C@H](C2=C[C@@H]1O)c1cc2c(OCO2)cc1C3,"[-1, 0, 1]"
C12187,KEGG,"{u'e-': 154, u'H': 20, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1",3,"[17, 18, 19, 20]","[13.48, 9.89, 7.96]",COc1c(O)cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](O)[C@H]3O)Cc2c1,"[-2, -1, 0, 1]"
C12188,KEGG,"{u'e-': 140, u'H': 16, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1",0,[16],[],COc1c(OC)cc2c(c1)c[n+]1CCc3c1c2ccc3,[1]
C12189,KEGG,"{u'e-': 138, u'H': 12, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1",1,"[11, 12]",[9.74],Oc1cc2c3c(c1)c1cc4c(OCO4)cc1c[n+]3CC2,"[0, 1]"
C12190,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1",2,"[18, 19, 20]","[9.13, 7.96]",COc1c(O)cc2C(=O)O[C@@H]3CC=C4CC[NH+](C)[C@H]4[C@@H]3c2c1,"[-1, 0, 1]"
C12191,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16+,17+/m1/s1",2,"[18, 19, 20]","[12.73, 7.62]",CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2c(OCO2)cc1[C@@H]3O,"[-1, 0, 1]"
C12192,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16-,17+/m1/s1",2,"[18, 19, 20]","[12.73, 7.62]",CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2c(OCO2)cc1[C@H]3O,"[-1, 0, 1]"
C12193,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1",1,"[17, 18]",[8.72],O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2c(OCO2)cc1C3,"[0, 1]"
C12194,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15+,16+/m1/s1",1,"[17, 18]",[8.21],O[C@H]1C[NH+]2Cc3cc4c(OCO4)cc3[C@@]31C=C[C@@H](O)C[C@H]23,"[0, 1]"
C12195,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/t12-,15?,16-,17-/m0/s1",1,"[21, 22]",[9.16],COc1c(OC)cc2c(C[NH+]3CC[C@@]42[C@H]2O[C@H]2CCC34)c1,"[0, 1]"
C12196,KEGG,"{u'e-': 386, u'H': 36, u'C': 44, u'O': 9, u'N': 2}","InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1",0,"[36, 37, 38]","[2.45, 1.75]",COc1c(OC)c2c(cc1)c1ccc3cc4OCOc4cc3c1N(C)[C@@H]2CC(=O)C[C@@H]1N(C)c2c3cc4OCOc4cc3ccc2c2cc3c(OCO3)cc12,"[0, 1, 2]"
C12197,KEGG,"{u'e-': 386, u'H': 36, u'C': 44, u'O': 9, u'N': 2}","InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33-/m0/s1",0,"[36, 37, 38]","[2.45, 1.75]",COc1c(OC)c2c(cc1)c1ccc3cc4OCOc4cc3c1N(C)[C@H]2CC(=O)C[C@@H]1N(C)c2c3cc4OCOc4cc3ccc2c2cc3c(OCO3)cc12,"[0, 1, 2]"
C12198,KEGG,"{u'e-': 198, u'H': 19, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3",0,"[19, 20]",[2.17],CN1C(CCO)c2c(ccc3c2OCO3)c2ccc3cc4OCOc4cc3c12,"[0, 1]"
C12199,KEGG,"{u'e-': 134, u'H': 13, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3",0,"[13, 14]",[5.85],COC1Cc2ncc3cc4OCOc4cc3c2C=C1,"[0, 1]"
C12200,KEGG,"{u'e-': 214, u'H': 23, u'C': 24, u'O': 5, u'N': 1}","InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3",0,"[23, 24]",[1.9],COc1c(OC)c2c(cc1)c1ccc3cc4OCOc4cc3c1N(C)C2CC(=O)C,"[0, 1]"
C12201,KEGG,"{u'e-': 204, u'H': 19, u'C': 23, u'O': 5, u'N': 1}","InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3",0,"[19, 20]",[1.85],CN1C(CC(=O)C)c2c(ccc3c2OCO3)c2ccc3cc4OCOc4cc3c12,"[0, 1]"
C12202,KEGG,"{u'e-': 200, u'H': 32, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1",1,"[31, 32]",[13.56],CC[C@H]1C[C@@H](C)C(=O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O,"[-1, 0]"
C12203,KEGG,"{u'e-': 500, u'C': 31, u'H': 40, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26?,30-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[10.18, 6.11, 5.54, 4.89, 3.79, 3.12, 1.9, 0.82]",COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)cc(O)c1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C12204,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+",2,"[8, 9, 10]","[12.75, 9.34]",COc1cc(C=CC=O)cc(O)c1O,"[-2, -1, 0]"
C12205,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+",2,"[10, 11, 12]","[13.1, 9.47]",COc1cc(C=CCO)cc(O)c1O,"[-2, -1, 0]"
C12206,KEGG,"{u'e-': 88, u'H': 10, u'C': 9, u'O': 3}","InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+",2,"[8, 9, 10]","[12.69, 9.27]",OCC=Cc1cc(O)c(O)cc1,"[-2, -1, 0]"
C12208,KEGG,"{u'e-': 178, u'H': 17, u'C': 16, u'O': 8}","InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",3,"[14, 15, 16, 17, 18]","[13.82, 13.04, 9.4, 3.36]",O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C12210,KEGG,"{u'e-': 292, u'C': 15, u'H': 20, u'O': 17, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1",5,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.95, 12.79, 12.23, 11.46, 7.59, 3.18, 1.73]",OC[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12211,KEGG,"{u'e-': 294, u'C': 15, u'H': 24, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1",5,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.54, 12.87, 12.31, 8.84, 7.56, 3.18, 1.73]",[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12212,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",4,"[10, 11, 12, 13, 14]","[13.9, 13.23, 11.37, 8.51]",[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O,"[-3, -2, -1, 0, 1]"
C12213,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m1/s1",4,"[9, 10, 11, 12, 13, 14, 15]","[13.96, 13.25, 11.37, 8.81, 6.25, 1.23]",[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C12214,KEGG,"{u'e-': 136, u'C': 6, u'H': 13, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1",3,"[10, 11, 12, 13, 14, 15]","[13.43, 10.7, 8.2, 6.25, 1.22]",[NH3+][C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])OC1(O)CO,"[-4, -3, -2, -1, 0, 1]"
C12215,KEGG,"{u'e-': 104, u'C': 4, u'H': 9, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)",2,"[7, 8, 9, 10, 11]","[12.97, 8.35, 6.37, 1.36]",OC(COP(=O)([O-])[O-])C(O)C=[NH2+],"[-3, -2, -1, 0, 1]"
C12216,KEGG,"{u'e-': 448, u'H': 69, u'C': 44, u'O': 10, u'N': 5}","InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+",3,"[66, 67, 68, 69, 70, 71, 72, 73]","[10.39, 8.93, 8.19, 5.16, 3.15, 1.5, 0.72]",CCCCCCCCCCCCCCC/C=C/C(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C12217,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/3CN.Fe/c3*1-2;,0,[0],[],[C]#N,[0]
C12218,KEGG,"{u'e-': 13, u'C': 1, u'N': 1}",InChI=1S/2CN.Fe/c2*1-2;,0,[0],[],[C]#N,[0]
C12219,KEGG,"{u'e-': 462, u'H': 42, u'C': 39, u'O': 18, u'N': 6}","InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1",4,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[10.12, 9.52, 7.59, 7.12, 6.64, 4.03, 3.5, 2.97]",C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2c(O)c(O)ccc2)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2c(O)c(O)ccc2)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1c(O)c(O)ccc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C12220,KEGG,"{u'e-': 214, u'H': 24, u'C': 20, u'O': 7, u'N': 2}","InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/t12-/m0/s1",5,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[13.16, 12.56, 9.82, 9.22, 7.68, 6.97, 4.0, 2.75]",OC[C@H](CCCCNC(=O)c1c(O)c(O)ccc1)NC(=O)c1c(O)c(O)ccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C12221,KEGG,"{u'e-': 214, u'H': 26, u'C': 20, u'O': 6, u'N': 3}","InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.16, 12.56, 10.13, 9.61, 9.12, 7.63, 6.86, 4.06]",[NH3+]C[C@H](CCCCNC(=O)c1c(O)c(O)ccc1)NC(=O)c1c(O)c(O)ccc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C12222,KEGG,"{u'e-': 180, u'H': 13, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3",0,[13],[],Cn1c(=O)c2c(ccc3c2OCO3)c2ccc3cc4OCOc4cc3c12,[0]
C12223,KEGG,"{u'e-': 224, u'H': 24, u'C': 24, u'O': 6, u'N': 1}","InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/t17-/m0/s1",0,"[24, 25, 26]","[3.97, 1.6]",COc1cc2ccc3c4c([C@H](CC(=O)[O-])N(C)c3c2cc1OC)c(OC)c(OC)cc4,"[-1, 0, 1]"
C12224,KEGG,"{u'e-': 200, u'H': 21, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3",0,[21],[],COc1cc2ccc3c4c(c(=O)n(C)c3c2cc1OC)c(OC)c(OC)cc4,[0]
C12225,KEGG,"{u'e-': 190, u'H': 17, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3",0,[17],[],COc1c(OC)c2c(cc1)c1ccc3cc4OCOc4cc3c1n(C)c2=O,[0]
C12226,KEGG,"{u'e-': 174, u'H': 15, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3",0,"[15, 16]",[4.61],COc1ccc2c(cnc3c2ccc2cc4c(OCO4)cc32)c1OC,"[0, 1]"
C12227,KEGG,"{u'e-': 182, u'H': 18, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1",0,[18],[],COc1ccc2c(c[n+](C)c3c2ccc2cc4c(OCO4)cc32)c1OC,[1]
C12228,KEGG,"{u'e-': 208, u'H': 24, u'C': 23, u'O': 5, u'N': 1}","InChI=1S/C23H24NO5/c1-24-12-16-21(19(27-4)11-20(28-5)23(16)29-6)14-8-7-13-9-17(25-2)18(26-3)10-15(13)22(14)24/h7-12H,1-6H3/q+1",0,[24],[],COc1cc(OC)c2c(c[n+](C)c3c2ccc2cc(OC)c(OC)cc32)c1OC,[1]
C12229,KEGG,"{u'e-': 198, u'H': 20, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1",0,[20],[],COc1cc(OC)c2c(c[n+](C)c3c2ccc2cc4c(OCO4)cc32)c1OC,[1]
C12230,KEGG,"{u'e-': 198, u'H': 20, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H20NO5/c1-23-10-15-20(18(26-4)9-19-22(15)28-11-27-19)13-6-5-12-7-16(24-2)17(25-3)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1",0,[20],[],COc1c(OC)cc2c(ccc3c2[n+](C)cc2c4OCOc4cc(OC)c32)c1,[1]
C12231,KEGG,"{u'e-': 112, u'H': 16, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3",2,"[14, 15, 16]","[10.2, 8.61]",COc1c(OC)c(O)c2C[NH2+]CCc2c1,"[-1, 0, 1]"
C12232,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1",2,"[18, 19, 20]","[9.85, 8.85]",C[NH+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(C1)c32,"[-1, 0, 1]"
C12233,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1",1,"[23, 24]",[8.92],COc1c2O[C@H]3C[C@@H](O)CC[C@@]43CC[NH+](C)Cc(cc1)c24,"[0, 1]"
C12234,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13+,16+/m1/s1",1,"[21, 22]",[9.57],COc1c2O[C@H]3C[C@H](O)CC[C@@]43CC[NH2+]Cc(cc1)c24,"[0, 1]"
C12235,KEGG,"{u'e-': 142, u'H': 17, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3",0,"[17, 18]",[2.14],COc1c(OC)cc2c(CN3CCc4c3c2ccc4)c1,"[0, 1]"
C12236,KEGG,"{u'e-': 148, u'H': 15, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3",0,[15],[],COc1c(OC)cc2c3cccc4c3n(CC4)c(=O)c2c1,[0]
C12237,KEGG,"{u'e-': 176, u'H': 22, u'C': 18, u'O': 5, u'N': 1}","InChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17+,18+/m0/s1",3,"[19, 20, 21, 22]","[13.73, 9.84, 8.2]",COc1c(O)cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](OC(=O)C)[C@H]3O)Cc2c1,"[-2, -1, 0, 1]"
C12238,KEGG,"{u'e-': 170, u'H': 24, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/t11-,16?,17?,18+/m1/s1",2,"[22, 23, 24]","[12.75, 7.67]",CO[C@H]1CC2[NH+]3CC[C@@]2(C=C1)c1cc(OC)c(OC)cc1C3O,"[-1, 0, 1]"
C12239,KEGG,"{u'e-': 168, u'H': 20, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/t12-,14-,15+,16+/m0/s1",3,"[17, 18, 19, 20]","[13.76, 8.96, 7.61]",COc1c(O)cc2[C@H]3[C@@H]4[NH+](C)CCC4=C[C@H](O)[C@H]3OC(=O)c2c1,"[-2, -1, 0, 1]"
C12240,KEGG,"{u'e-': 236, u'H': 28, u'C': 23, u'O': 8, u'N': 1}","InChI=1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/t11?,18-,20-,21+,22+/m0/s1",1,"[27, 28]",[7.88],COc1c(OC(=O)CC(C)O)cc2[C@H]3[C@@H]4[NH+](C)CCC4=C[C@H](OC(=O)C)[C@H]3OC(=O)c2c1,"[0, 1]"
C12241,KEGG,"{u'e-': 177, u'H': 25, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H24NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5-6,9-10,14,17-19H,7-8H2,1-4H3/t14-,17-,18-,19+/m1/s1",1,"[24, 25]",[8.24],CO[C@H]1O[C@@H]2C=C[C]3CC[NH+](C)[C@H]3[C@@H]2c2cc(OC)c(OC)cc12,"[0, 1]"
C12242,KEGG,"{u'e-': 186, u'H': 19, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1",0,"[19, 20]",[5.73],CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(OCO4)cc3[C@@H]12,"[0, 1]"
C12243,KEGG,"{u'e-': 138, u'H': 20, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/t10-,12?,16+/m1/s1",1,"[19, 20]",[9.82],C1Oc2c(O1)cc1C3CCC[C@@H]4CC[NH+](Cc1c2)[C@H]34,"[0, 1]"
C12244,KEGG,"{u'e-': 40, u'H': 10, u'C': 4, u'N': 1}","InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2",1,"[9, 10]",[10.17],[NH3+]CCC=C,"[0, 1]"
C12245,KEGG,"{u'e-': 104, u'H': 10, u'C': 8, u'O': 3, u'N': 3}","InChI=1S/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)",0,"[10, 11, 12]","[5.49, 1.41]",COC(=O)c1n[n-]c(=NCCC=C)o1,"[-1, 0, 1]"
C12246,KEGG,"{u'e-': 342, u'H': 45, u'C': 35, u'O': 10, u'N': 1}","InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1",1,"[44, 45, 46, 47, 48]","[13.86, 5.91, 5.09, 0.94]",C[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)C(C)C=C(CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O,"[-1, 0, 1, 2, 3]"
C12247,KEGG,"{u'e-': 350, u'H': 44, u'C': 35, u'O': 11, u'N': 1}","InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1",2,"[42, 43, 44, 45, 46, 47]","[13.98, 7.96, 5.96, 5.09, 0.76]",C[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c([O-])c3C2=O)C(=O)C(C)C=C(CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C12248,KEGG,"{u'e-': 104, u'H': 5, u'C': 5, u'O': 5, u'N': 4}","InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)",1,"[4, 5, 6, 7, 8, 9]","[11.46, 4.84, 3.84, 2.84, 2.14]",NC(=O)NC1=NC(=O)NC1(O)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C12249,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",4,"[15, 16, 17, 18, 19, 20]","[13.2, 12.2, 8.65, 7.87, 6.37]",OC[C@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C12250,KEGG,"{u'e-': 138, u'H': 11, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2",0,[11],[],O=c1n2CCc3c2c(ccc3)c2cc3c(OCO3)cc12,[0]
C12251,KEGG,"{u'I': 1, u'H': 7, u'C': 7, u'e-': 118, u'O': 2}","InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3",1,"[6, 7]",[8.91],COc1cccc(I)c1O,"[-1, 0]"
C12252,KEGG,"{u'e-': 194, u'C': 17, u'H': 18, u'O': 4, u'N': 1, u'Br': 1}","InChI=1S/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3",2,"[16, 17, 18]","[9.59, 8.75]",COc1c(O)cc(C(=O)N(C)CCc2ccc(O)cc2)c(Br)c1,"[-2, -1, 0]"
C12253,KEGG,"{u'e-': 138, u'H': 18, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/t10-,12-,15-/m0/s1",2,"[16, 17, 18]","[10.11, 9.24]",O[C@@H]1C[C@@H]2Oc3c(O)ccc4c3[C@]2(CC[NH2+]C4)C=C1,"[-1, 0, 1]"
C12254,KEGG,"{u'e-': 244, u'H': 26, u'C': 26, u'O': 6, u'N': 2}","InChI=1S/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3/t17-,22-,23+,26-/m0/s1",1,"[25, 26]",[9.5],CO[C@@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)C(=O)c4cc5c(OCO5)cc4[C@@]23C=C1,"[-1, 0]"
C12255,KEGG,"{u'e-': 162, u'H': 15, u'C': 14, u'O': 7, u'N': 1}","InChI=1S/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1",3,"[12, 13, 14, 15, 16]","[13.62, 12.7, 7.62, 2.52]",O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4c(OCO4)cc23)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C12256,KEGG,"{u'e-': 154, u'H': 15, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1",2,"[13, 14, 15, 16]","[13.45, 7.67, 2.59]",O[C@@H]1C[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4c(OCO4)cc23)[C@@H]1O,"[-2, -1, 0, 1]"
C12257,KEGG,"{u'e-': 196, u'H': 23, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1",0,"[23, 24]",[5.78],COc1c(OC)c2c(cc1)[C@H]1[C@@H](O)Cc3cc4c(OCO4)cc3[C@H]1N(C)C2,"[0, 1]"
C12258,KEGG,"{u'e-': 190, u'H': 14, u'C': 20, u'O': 7}","InChI=1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1",0,[14],[],COc1c(OC)c2c(cc1)[C@]1(OC2=O)C=Cc2cc3c(OCO3)cc2C1=O,[0]
C12259,KEGG,"{u'e-': 174, u'H': 25, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/t19-,20-/m0/s1",1,"[24, 25, 26]","[8.74, 3.44]",COc1c(OC)cc(cc1)[C@]12CC[NH+](C)[C@H]1c1c(CC2)nccc1,"[0, 1, 2]"
C12260,KEGG,"{u'e-': 176, u'H': 27, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1",1,"[26, 27, 28]","[10.25, 5.95]",C[NH2+]CC[C@@]1(CCc2c(C1)cccn2)c1cc(OC)c(OC)cc1,"[0, 1, 2]"
C12261,KEGG,"{u'e-': 156, u'H': 26, u'C': 14, u'Si': 1, u'O': 4}","InChI=1S/C14H26O4Si/c1-13(2,3)19(6,7)18-10-8-9(15)11-12(10)17-14(4,5)16-11/h10-12H,8H2,1-7H3/t10-,11-,12+/m1/s1",0,[26],[],CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2OC(C)(C)O[C@@H]12,[0]
C12262,KEGG,"{u'e-': 186, u'H': 25, u'C': 19, u'O': 5, u'N': 1}","InChI=1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1",0,[25],[],COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1cc(OC)c(OC)cc1,[0]
C12263,KEGG,"{u'e-': 118, u'H': 16, u'C': 13, u'O': 3}","InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+",0,[16],[],COc1c(OC)cc(/C=C/OCC=C)cc1,[0]
C12264,KEGG,"{u'e-': 116, u'H': 9, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/b3-2+",0,"[9, 10]",[3.74],CO/C=C/c1cc2c(OCO2)cc1C(=O)[O-],"[-1, 0]"
C12265,KEGG,{},,0,[0],[],,[0]
C12266,KEGG,{},,0,[0],[],,[0]
C12267,KEGG,{},,0,[0],[],,[0]
C12268,KEGG,{},,0,[0],[],,[0]
C12269,KEGG,"{u'e-': 78, u'H': 8, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1",1,"[7, 8, 9, 10]","[10.34, 5.0, 1.46]",C[NH2+][C@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C12270,KEGG,"{u'e-': 160, u'H': 13, u'C': 11, u'O': 8, u'N': 2}","InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)",0,"[13, 14, 15, 16, 17, 18, 19]","[5.86, 4.49, 3.95, 3.47, 2.91, 1.4]",CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C12271,KEGG,"{u'e-': 240, u'H': 41, u'C': 28, u'O': 3, u'N': 1}","InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-",2,"[39, 40, 41, 42, 43]","[12.74, 9.29, 6.34, 4.25]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1cc(O)c(O)cc1,"[-2, -1, 0, 1, 2]"
C12272,KEGG,"{u'e-': 230, u'H': 43, u'C': 26, u'O': 3, u'N': 1}","InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-",2,"[41, 42, 43, 44, 45]","[12.74, 9.29, 6.42, 4.33]",CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)cc1,"[-2, -1, 0, 1, 2]"
C12276,KEGG,"{u'e-': 118, u'H': 16, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1",1,"[15, 16, 17, 18, 19]","[13.87, 5.08, 4.41, 2.37]",CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],"[-2, -1, 0, 1, 2]"
C12277,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ca+2],"[2, 3, 4, 5, 6]"
C12278,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C12280,KEGG,"{u'e-': 196, u'H': 38, u'C': 21, u'O': 4}","InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-",0,[38],[],CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)C,[0]
C12282,KEGG,{},,0,[0],[],,[0]
C12283,KEGG,"{u'e-': 94, u'C': 7, u'H': 4, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",0,"[4, 5]",[4.83],[O-]C1=NS(=O)(=O)c2ccccc12,"[-1, 0]"
C12284,KEGG,"{u'e-': 94, u'C': 7, u'H': 4, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1",0,"[4, 5]",[4.83],O=C1[N-]S(=O)(=O)c2ccccc12,"[-1, 0]"
C12285,KEGG,"{u'e-': 206, u'H': 19, u'C': 12, u'O': 8, u'Cl': 3}","InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1",3,"[16, 17, 18, 19]","[13.57, 12.5, 11.91]",OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,"[-3, -2, -1, 0]"
C12286,KEGG,"{u'e-': 106, u'H': 20, u'C': 13, u'O': 1}","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+",0,[20],[],CC(=O)C=CC1C(=CCCC1(C)C)C,[0]
C12287,KEGG,"{u'e-': 106, u'H': 20, u'C': 13, u'O': 1}","InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",0,[20],[],CC(=O)C=CC1=C(C)CCCC1(C)C,[0]
C12288,KEGG,"{u'e-': 110, u'H': 18, u'C': 14, u'O': 1}","InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-",0,[18],[],CCCCCC(=Cc1ccccc1)C=O,[0]
C12289,KEGG,"{u'e-': 96, u'H': 20, u'C': 10, u'O': 2}","InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3",0,[20],[],CC(C)CCOC(=O)CC(C)C,[0]
C12290,KEGG,"{u'e-': 72, u'H': 14, u'C': 7, u'O': 2}","InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3",0,[14],[],CCOC(=O)CC(C)C,[0]
C12292,KEGG,"{u'e-': 96, u'H': 20, u'C': 10, u'O': 2}","InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3",0,[20],[],CCCCCCCC(=O)OCC,[0]
C12293,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3",0,[12],[],CC(C)CCOC=O,[0]
C12294,KEGG,"{u'e-': 100, u'H': 18, u'C': 11, u'O': 2}","InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+",0,[18],[],CC(=CCC/C(=C/COC=O)/C)C,[0]
C12295,KEGG,"{u'e-': 102, u'H': 20, u'C': 11, u'O': 2}","InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3",0,[20],[],CC(CCOC=O)CCC=C(C)C,[0]
C12296,KEGG,"{u'e-': 72, u'H': 14, u'C': 7, u'O': 2}","InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3",0,[14],[],CC(C)CCOC(=O)C,[0]
C12297,KEGG,"{u'e-': 78, u'H': 14, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3",0,[14],[],CC(=O)OC1CCCCC1,[0]
C12298,KEGG,"{u'e-': 110, u'H': 22, u'C': 12, u'O': 2}","InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3",0,[22],[],CC(CCOC(=O)C)CCC=C(C)C,[0]
C12299,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+",0,[12],[],CC(=O)OC/C=C/c1ccccc1,[0]
C12300,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3",0,[20],[],CC(=O)OC(C)(C)C1CCC(=CC1)C,[0]
C12301,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3",0,[20],[],CC(=C)C1CCC(C)(CC1)OC(=O)C,[0]
C12302,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3",0,[20],[],CC(=C1CCC(C)(CC1)OC(=O)C)C,[0]
C12303,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",0,[12],[],CC(=O)OCCc1ccccc1,[0]
C12304,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3",0,[12],[],CCCCOC(=O)C,[0]
C12305,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",1,"[7, 8]",[9.72],COC(=O)c1ccccc1O,"[-1, 0]"
C12306,KEGG,"{u'e-': 108, u'H': 20, u'C': 12, u'O': 2}","InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2",0,[20],[],C=CCOC(=O)CCC1CCCCC1,[0]
C12307,KEGG,"{u'e-': 88, u'H': 20, u'C': 10, u'O': 1}","InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",0,[20],[],CCCCCCCCCC=O,[0]
C12308,KEGG,"{u'e-': 186, u'H': 25, u'C': 20, u'O': 5}","InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1",0,"[25, 26]",[4.34],C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C12309,KEGG,{},,0,[0],[],,[0]
C12310,KEGG,"{u'e-': 340, u'H': 26, u'C': 38, u'O': 7, u'N': 4}","InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)",1,"[25, 26, 27, 28]","[9.85, 4.75, 4.15]",CC(OC(=O)c1c(C)cccc1O)c1c2nc3c(nc2ccc1)c(cc1c3C(C)c2c3n1c1cccc(C(=O)[O-])c1[nH]c3ccc2)C(=O)[O-],"[-3, -2, -1, 0]"
C12311,KEGG,"{u'e-': 210, u'H': 17, u'C': 23, u'O': 5, u'N': 2}","InChI=1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)",1,"[16, 17, 18]","[9.85, 3.67]",CC(OC(=O)c1c(C)cccc1O)c1c2nc3cccc(C(=O)[O-])c3nc2ccc1,"[-2, -1, 0]"
C12312,KEGG,"{u'e-': 70, u'H': 7, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)",0,"[7, 8, 9]","[4.92, 0.59]",O=C1Cc2ccccc2N1,"[0, 1, 2]"
C12313,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",1,"[11, 12]",[13.91],O[C@H]1CCCC[C@H]1O,"[-1, 0]"
C12314,KEGG,"{u'e-': 70, u'H': 10, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2",1,"[9, 10]",[12.71],OC1CCCCOC1=O,"[-1, 0]"
C12316,KEGG,"{u'e-': 158, u'H': 12, u'C': 15, u'O': 7}","InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1",5,"[7, 8, 9, 10, 11, 12]","[12.85, 12.16, 9.61, 9.0, 7.74]",O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C12317,KEGG,"{u'e-': 64, u'H': 9, u'C': 4, u'O': 3, u'N': 1}","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1",1,"[8, 9, 10]","[9.0, 2.21]",C[C@@H](O)[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C12318,KEGG,"{u'e-': 276, u'C': 16, u'H': 24, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-/m1/s1",3,"[21, 22, 23, 24, 25, 26]","[13.13, 8.08, 7.43, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12319,KEGG,"{u'e-': 284, u'C': 17, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1",3,"[23, 24, 25, 26, 27, 28]","[13.99, 8.26, 7.51, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12320,KEGG,"{u'e-': 284, u'C': 17, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,17-/m0/s1",3,"[23, 24, 25, 26, 27, 28]","[13.99, 8.26, 7.51, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12321,KEGG,"{u'e-': 286, u'C': 17, u'H': 28, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,14-,17-/m0/s1",3,"[25, 26, 27, 28, 29, 30]","[13.33, 9.9, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12322,KEGG,"{u'e-': 286, u'C': 17, u'H': 28, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,14+,17-/m0/s1",3,"[25, 26, 27, 28, 29, 30]","[13.33, 9.9, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12323,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1",2,"[7, 8, 9, 10]","[9.59, 8.75, 1.74]",[NH3+][C@H](C(=O)[O-])c1ccc(O)cc1,"[-2, -1, 0, 1]"
C12324,KEGG,"{u'e-': 478, u'C': 29, u'H': 38, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24?,28-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[9.47, 6.1, 5.51, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C12325,KEGG,"{u'e-': 94, u'H': 5, u'C': 8, u'O': 5}","InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)",2,"[3, 4, 5, 6]","[10.09, 8.63, 2.03]",Oc1cc(cc(O)c1)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C12326,KEGG,"{u'e-': 174, u'H': 21, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3",2,"[19, 20, 21, 22]","[10.17, 9.18, 6.21]",COc1c(O)cc2C3Cc4c(CN3CCc2c1)c(O)c(OC)cc4,"[-2, -1, 0, 1]"
C12327,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3",5,"[15, 16, 17, 18, 19, 20]","[13.16, 12.56, 9.75, 9.15, 7.88]",C[NH+]1CCc2cc(O)c(O)cc2C1Cc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1]"
C12328,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3",3,"[21, 22, 23, 24]","[10.37, 9.76, 7.89]",COc1c(O)cc(CC2[NH+](C)CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C12329,KEGG,"{u'e-': 168, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3",3,"[19, 20, 21, 22]","[10.41, 9.82, 8.86]",COc1c(O)cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1,"[-2, -1, 0, 1]"
C12330,KEGG,"{u'e-': 158, u'H': 17, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2",4,"[13, 14, 15, 16, 17, 18]","[13.04, 12.42, 9.51, 8.74, 5.98]",Oc1c(O)cc2C3Cc4c(CN3CCc2c1)c(O)c(O)cc4,"[-4, -3, -2, -1, 0, 1]"
C12331,KEGG,"{u'e-': 154, u'H': 14, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22)/p+1",4,"[10, 11, 12, 13, 14]","[12.21, 10.94, 8.79, 7.77]",Oc1ccc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1O,"[-3, -2, -1, 0, 1]"
C12332,KEGG,"{u'e-': 226, u'H': 31, u'C': 26, u'O': 4, u'N': 1}","InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1",3,"[28, 29, 30, 31, 32]","[10.26, 9.58, 7.84, 0.4]",CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(c[nH]c1=O)c1ccc(O)cc1,"[-3, -2, -1, 0, 1]"
C12333,KEGG,"{u'e-': 248, u'H': 36, u'C': 26, u'O': 6, u'N': 1}","InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1",1,"[35, 36, 37]","[8.88, 6.15]",CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=CC=CC(=O)c1c(O)c(cn([O-])c1=O)[C@@]1(O)CC[C@H](O)CC1,"[-2, -1, 0]"
C12334,KEGG,"{u'e-': 236, u'H': 33, u'C': 26, u'O': 5, u'N': 1}","InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1",2,"[31, 32, 33, 34]","[9.86, 9.25, 3.88]",CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)C1C(=O)NC(C(O)c2ccc(O)cc2)C1=O,"[-2, -1, 0, 1]"
C12335,KEGG,"{u'e-': 228, u'H': 33, u'C': 26, u'O': 4, u'N': 1}","InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1",2,"[31, 32, 33, 34, 35]","[9.94, 9.31, 4.01, 0.75]",CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)C1C(=O)NC(Cc2ccc(O)cc2)C1=O,"[-2, -1, 0, 1, 2]"
C12336,KEGG,"{u'e-': 202, u'H': 28, u'C': 24, u'O': 3, u'N': 1}","InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1",2,"[26, 27, 28]","[10.59, 7.85]",COc1cc(C)c(c2cccc(OC)c12)c1c(O)c2c(C[C@@H](C)[NH2+][C@@H]2C)cc1,"[-1, 0, 1]"
C12337,KEGG,"{u'e-': 194, u'H': 26, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1",3,"[23, 24, 25, 26]","[10.43, 9.27, 8.16]",COc1cc(C)c(c2cccc(O)c12)c1c2C[C@@H](C)[NH2+][C@H](C)c2c(O)cc1,"[-2, -1, 0, 1]"
C12338,KEGG,"{u'e-': 202, u'H': 26, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/t12-,13-/m1/s1",4,"[22, 23, 24, 25, 26]","[10.84, 9.84, 9.12, 8.11]",COc1cc(C)cc2c(ccc(O)c12)c1c(O)cc(O)c2c1C[C@@H](C)[NH2+][C@@H]2C,"[-3, -2, -1, 0, 1]"
C12339,KEGG,"{u'e-': 202, u'H': 26, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1",3,"[23, 24, 25, 26]","[10.6, 9.17, 7.76]",COc1cc(CO)c(c2cccc(O)c12)c1c(O)c2c(C[C@@H](C)[NH2+][C@@H]2C)cc1,"[-2, -1, 0, 1]"
C12340,KEGG,"{u'e-': 226, u'H': 32, u'C': 26, u'O': 4, u'N': 1}","InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1",2,"[30, 31, 32]","[8.83, 8.04]",COc1c2c(O)c(c(C)cc2ccc1)c1c(OC)cc2C[C@H](C)[NH+](C)[C@H](C)c2c1OC,"[-1, 0, 1]"
C12341,KEGG,"{u'e-': 202, u'H': 26, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1",4,"[22, 23, 24, 25, 26]","[13.93, 9.84, 8.99, 7.57]",COc1cc(C)cc2ccc(c(O)c12)c1c(O)c2c(cc1)[C@@H](O)[C@@H](C)[NH2+][C@@H]2C,"[-3, -2, -1, 0, 1]"
C12342,KEGG,"{u'e-': 234, u'H': 34, u'C': 27, u'O': 4, u'N': 1}","InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1",1,"[33, 34]",[8.38],COc1cc(C)cc2c(ccc(OC)c12)c1c(OC)cc2C[C@H](C)[NH+](C)[C@H](C)c2c1OC,"[0, 1]"
C12343,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1",1,"[11, 12]",[8.6],C[C@@H]1CC(=O)c2c(cccc2O)[C@@H]1O,"[-1, 0]"
C12344,KEGG,"{u'e-': 92, u'H': 10, u'C': 11, u'O': 2}","InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3",2,"[8, 9, 10]","[10.18, 9.02]",Cc1cc2cccc(O)c2c(O)c1,"[-2, -1, 0]"
C12345,KEGG,"{u'e-': 100, u'H': 11, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3",2,"[9, 10, 11, 12]","[10.34, 8.37, 6.97]",Cc1cc2cc(O)cc(=O)c2c(C)[nH]1,"[-2, -1, 0, 1]"
C12346,KEGG,"{u'e-': 92, u'H': 11, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3",2,"[9, 10, 11]","[8.87, 7.31]",Cc1cc2cccc(=O)c2c(C)[nH]1,"[-2, -1, 0]"
C12347,KEGG,"{u'e-': 192, u'H': 10, u'C': 5, u'O': 13, u'P': 3}","InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1",2,"[8, 9, 10, 11, 12, 13]","[12.36, 7.42, 3.3, 2.53, 0.9]",O[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1,"[-5, -4, -3, -2, -1, 0]"
C12348,KEGG,{},,0,[0],[],,[0]
C12349,KEGG,{},,0,[0],[],,[0]
C12350,KEGG,{},,0,[0],[],,[0]
C12351,KEGG,{},,0,[0],[],,[0]
C12352,KEGG,{},,0,[0],[],,[0]
C12353,KEGG,{},,0,[0],[],,[0]
C12354,KEGG,{},,0,[0],[],,[0]
C12355,KEGG,{},,0,[0],[],,[0]
C12356,KEGG,{},,0,[0],[],,[0]
C12357,KEGG,{},,0,[0],[],,[0]
C12358,KEGG,{},,0,[0],[],,[0]
C12359,KEGG,{},,0,[0],[],,[0]
C12360,KEGG,{},,0,[0],[],,[0]
C12361,KEGG,{},,0,[0],[],,[0]
C12362,KEGG,{},,0,[0],[],,[0]
C12363,KEGG,{},,0,[0],[],,[0]
C12364,KEGG,{},,0,[0],[],,[0]
C12365,KEGG,{},,0,[0],[],,[0]
C12366,KEGG,"{u'e-': 200, u'H': 15, u'C': 20, u'O': 8}","InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/b13-4+",5,"[10, 11, 12, 13, 14, 15, 16]","[10.21, 9.44, 8.76, 8.23, 7.6, 3.83]",CC(=O)c1c(O)c2c(O)c3c(O)cc(O)cc3cc2cc1CC(=O)CC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C12367,KEGG,"{u'e-': 190, u'H': 13, u'C': 20, u'O': 7}","InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)",4,"[9, 10, 11, 12, 13, 14]","[12.75, 9.6, 8.64, 7.82, 2.56]",Cc1c(C(=O)[O-])c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3,"[-5, -4, -3, -2, -1, 0]"
C12368,KEGG,"{u'e-': 196, u'H': 11, u'C': 20, u'O': 8}","InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)",4,"[7, 8, 9, 10, 11, 12]","[12.57, 9.03, 8.08, 7.24, 2.56]",Cc1c(C(=O)[O-])c(O)cc2cc3c(c(O)c12)C(=O)c1c(cc(O)cc1O)C3=O,"[-5, -4, -3, -2, -1, 0]"
C12369,KEGG,"{u'e-': 204, u'H': 13, u'C': 21, u'O': 8}","InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)",3,"[10, 11, 12, 13, 14]","[12.57, 8.41, 7.75, 2.56]",COc1cc2c(c(O)c1)C(=O)c1c(cc3cc(O)c(C(=O)[O-])c(C)c3c1O)C2=O,"[-4, -3, -2, -1, 0]"
C12370,KEGG,"{u'e-': 212, u'H': 15, u'C': 22, u'O': 8}","InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)",2,"[13, 14, 15, 16]","[8.4, 7.75, 3.5]",COc1cc2c(c(O)c1)C(=O)c1c(cc3cc(OC)c(C(=O)[O-])c(C)c3c1O)C2=O,"[-3, -2, -1, 0]"
C12371,KEGG,"{u'e-': 220, u'H': 18, u'C': 23, u'O': 8}","InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3",2,"[16, 17, 18]","[8.37, 7.7]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1OC)C(=O)c1c(c(O)cc(OC)c1)C3=O,"[-2, -1, 0]"
C12372,KEGG,"{u'e-': 186, u'H': 16, u'C': 19, u'O': 7}","InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3",3,"[13, 14, 15, 16]","[9.16, 8.48, 7.31]",CC1(O)CC(O)Cc2cc3c(c(O)c12)C(=O)c1c(cc(O)cc1O)C3=O,"[-3, -2, -1, 0]"
C12373,KEGG,"{u'e-': 198, u'H': 16, u'C': 21, u'O': 7}","InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3",4,"[12, 13, 14, 15, 16]","[9.82, 9.26, 8.51, 7.78]",COC(=O)c1c(C)c2c(O)c3c(Cc4cc(O)cc(O)c4C3=O)cc2cc1O,"[-4, -3, -2, -1, 0]"
C12374,KEGG,"{u'e-': 168, u'H': 14, u'C': 19, u'O': 5}","InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3",4,"[10, 11, 12, 13, 14]","[9.86, 9.31, 8.59, 7.81]",Cc1c2c(O)c3C(=O)c4c(O)cc(O)cc4Cc3cc2cc(O)c1,"[-4, -3, -2, -1, 0]"
C12375,KEGG,"{u'e-': 204, u'H': 14, u'C': 21, u'O': 8}","InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3",4,"[10, 11, 12, 13, 14]","[9.43, 8.83, 8.0, 7.22]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1O)C(=O)c1c(c(O)cc(O)c1)C3=O,"[-4, -3, -2, -1, 0]"
C12376,KEGG,"{u'e-': 174, u'H': 12, u'C': 19, u'O': 6}","InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3",4,"[8, 9, 10, 11, 12]","[9.62, 8.92, 8.07, 7.24]",Cc1c2c(O)c3C(=O)c4c(cc(O)cc4O)C(=O)c3cc2cc(O)c1,"[-4, -3, -2, -1, 0]"
C12377,KEGG,"{u'e-': 182, u'H': 14, u'C': 20, u'O': 6}","InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3",3,"[11, 12, 13, 14]","[9.53, 8.38, 7.74]",COc1cc2c(c(O)c1)C(=O)c1c(O)c3c(C)cc(O)cc3cc1C2=O,"[-3, -2, -1, 0]"
C12378,KEGG,"{u'e-': 212, u'H': 16, u'C': 22, u'O': 8}","InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3",3,"[13, 14, 15, 16]","[9.28, 8.32, 7.69]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1O)C(=O)c1c(c(O)cc(OC)c1)C3=O,"[-3, -2, -1, 0]"
C12379,KEGG,"{u'e-': 238, u'H': 18, u'C': 22, u'O': 11}","InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1",6,"[12, 13, 14, 15, 16, 17, 18]","[12.96, 12.4, 11.24, 9.93, 9.14, 7.71]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1O)C(=O)[C@@]1(O)[C@H](O)C(=CC(=O)[C@@]1(O)C3=O)OC,"[-6, -5, -4, -3, -2, -1, 0]"
C12380,KEGG,"{u'e-': 254, u'H': 22, u'C': 24, u'O': 11}","InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1",4,"[18, 19, 20, 21, 22]","[12.49, 11.94, 10.32, 7.72]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1OC)C(=O)[C@@]1(O)[C@H](O)C(=CC(=O)[C@@]1(OC)C3=O)OC,"[-4, -3, -2, -1, 0]"
C12381,KEGG,"{u'e-': 348, u'H': 36, u'C': 32, u'O': 15}","InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1",4,"[32, 33, 34, 35, 36]","[12.49, 11.94, 10.32, 7.7]",CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(C)c2C(=O)OC)C(=O)[C@]2(OC)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C4=O)[C@H](OC)[C@@H]1OC,"[-4, -3, -2, -1, 0]"
C12382,KEGG,"{u'e-': 208, u'H': 15, u'C': 20, u'O': 9}","InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/m0/s1",4,"[11, 12, 13, 14, 15, 16]","[11.44, 10.04, 8.75, 7.73, 1.95]",CC(=O)[C-]1C(=O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O,"[-5, -4, -3, -2, -1, 0]"
C12383,KEGG,"{u'e-': 216, u'H': 17, u'C': 21, u'O': 9}","InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/t11-,18-,21+/m0/s1",4,"[13, 14, 15, 16, 17, 18]","[11.44, 10.04, 8.75, 7.73, 1.95]",CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)[C-](C(=O)C)C1=O,"[-5, -4, -3, -2, -1, 0]"
C12384,KEGG,"{u'e-': 286, u'H': 27, u'C': 27, u'O': 12}","InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/t10-,14+,16-,17?,21-,24+,27?/m1/s1",4,"[23, 24, 25, 26, 27, 28]","[13.15, 10.06, 8.75, 7.73, 2.03]",CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-5, -4, -3, -2, -1, 0]"
C12385,KEGG,"{u'e-': 356, u'H': 37, u'C': 33, u'O': 15}","InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22?,26+,27-,30+,33?/m1/s1",5,"[32, 33, 34, 35, 36, 37, 38]","[13.47, 12.88, 10.06, 8.75, 7.73, 2.0]",CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C12386,KEGG,"{u'e-': 434, u'H': 49, u'C': 40, u'O': 18}","InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26?,27+,31+,32-,35+,36-,39+,40?/m1/s1",6,"[43, 44, 45, 46, 47, 48, 49, 50]","[13.6, 13.14, 12.65, 10.06, 8.75, 7.73, 2.0]",CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12387,KEGG,"{u'e-': 442, u'H': 51, u'C': 41, u'O': 18}","InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26?,27+,32+,33-,36+,37-,40+,41?/m1/s1",6,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.6, 13.14, 12.65, 10.36, 9.07, 7.84, 2.01]",CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12388,KEGG,"{u'e-': 582, u'H': 71, u'C': 53, u'O': 24}","InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36?,37+,42-,43-,44+,45-,48+,49-,52+,53?/m1/s1",7,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[13.89, 13.49, 13.18, 12.88, 12.48, 9.23, 7.82, 2.01]",CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C12389,KEGG,"{u'e-': 580, u'H': 76, u'C': 52, u'O': 24}","InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36?,37+,41+,42-,43-,44-,45+,49+,50?,51-,52+/m1/s1",8,"[68, 69, 70, 71, 72, 73, 74, 75, 76]","[13.9, 13.51, 13.21, 12.94, 12.61, 12.12, 9.23, 7.84]",CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C12390,KEGG,"{u'e-': 166, u'H': 12, u'C': 19, u'O': 5}","InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3",3,"[9, 10, 11, 12]","[9.27, 8.37, 7.72]",Cc1cc(O)c2c(c1)cc(O)c1c2C(=O)c2c(c(O)ccc2)C1=O,"[-3, -2, -1, 0]"
C12391,KEGG,"{u'e-': 158, u'H': 8, u'C': 18, u'O': 5}","InChI=1S/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,19-20H,1H3",0,"[8, 9, 10, 11, 12]","[6.38, 5.4, 3.41, 3.28]",Cc1cc2c(c3=c(c2=O)c([O-])c2c(=O)cccc2c3=O)c([O-])c1,"[-2, -1, 0, 1, 2]"
C12392,KEGG,"{u'e-': 160, u'H': 14, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3",4,"[10, 11, 12, 13, 14]","[13.63, 8.66, 8.11, 7.48]",Cc1cc2c(C3=C(C2[NH3+])C(=O)c2c(cccc2O)C3=O)c(O)c1,"[-3, -2, -1, 0, 1]"
C12393,KEGG,"{u'e-': 172, u'H': 19, u'C': 18, u'O': 4, u'N': 2}","InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,21-22H,1H3",3,"[16, 17, 18, 19]","[9.01, 8.19, 7.52]",CC1CC(O)C2C3C(C([N+]#N)C2C1)C(=O)c1c(cccc1O)C3=O,"[-2, -1, 0, 1]"
C12394,KEGG,"{u'e-': 240, u'H': 23, u'C': 22, u'O': 9, u'N': 2}","InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1",4,"[19, 20, 21, 22, 23]","[13.58, 12.76, 8.99, 8.06]",CC(=O)O[C@@H]1[C@@H](O)C2C([C@@H](OC(=O)C)[C@@]1(C)O)C([N+]#N)C1C2C(=O)c2c(c(O)ccc2)C1=O,"[-3, -2, -1, 0, 1]"
C12395,KEGG,"{u'e-': 290, u'H': 31, u'C': 30, u'O': 9, u'N': 1}","InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1",2,"[29, 30, 31]","[13.15, 8.18]",CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1c(c(O)cc(C)c1)C1=C2C(=O)c2c(cccc2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)C1=O,"[-2, -1, 0]"
C12396,KEGG,"{u'e-': 168, u'H': 14, u'C': 19, u'O': 5}","InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3",1,"[13, 14]",[7.82],CC1(O)CC(=O)c2c(C1)ccc1c2C(=O)c2c(c(O)ccc2)C1=O,"[-1, 0]"
C12397,KEGG,"{u'e-': 158, u'H': 12, u'C': 19, u'O': 4}","InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3",2,"[10, 11, 12]","[8.92, 8.13]",Cc1cc2ccc3C(=O)c4c(cccc4O)C(=O)c3c2c(O)c1,"[-2, -1, 0]"
C12398,KEGG,"{u'e-': 166, u'H': 14, u'C': 20, u'O': 4}","InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3",1,"[13, 14]",[8.83],COc1cccc2c1C(=O)c1ccc3cc(C)cc(O)c3c1C2=O,"[-1, 0]"
C12399,KEGG,"{u'e-': 166, u'H': 12, u'C': 19, u'O': 5}","InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2",2,"[10, 11, 12]","[8.46, 7.84]",OCc1cc2ccc3C(=O)c4c(cccc4O)C(=O)c3c2c(O)c1,"[-2, -1, 0]"
C12400,KEGG,"{u'e-': 174, u'H': 14, u'C': 20, u'O': 5}","InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3",1,"[13, 14]",[8.07],COc1cccc2c1C(=O)c1ccc3cc(CO)cc(O)c3c1C2=O,"[-1, 0]"
C12401,KEGG,"{u'e-': 192, u'H': 16, u'C': 20, u'O': 7}","InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1",2,"[14, 15, 16]","[12.97, 8.0]",COc1cccc2c1C(=O)C1=C(C2=O)c2c(cc(CO)cc2O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C12402,KEGG,"{u'e-': 176, u'H': 13, u'C': 19, u'O': 6}","InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1",1,"[12, 13, 14]","[7.86, 6.52]",C[C@]1(O)CC(=O)c2c3C(=O)c4c(c(O)ccc4)C(=O)c3c([O-])cc2C1,"[-2, -1, 0]"
C12403,KEGG,"{u'e-': 246, u'H': 23, u'C': 25, u'O': 9}","InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/m1/s1",2,"[21, 22, 23, 24]","[13.15, 7.47, 6.48]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1c(O)c2c(cc1)C(=O)c1c3C(=O)C[C@](C)(O)Cc3cc([O-])c1C2=O,"[-3, -2, -1, 0]"
C12404,KEGG,"{u'e-': 238, u'H': 24, u'C': 25, u'O': 8}","InChI=1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1",2,"[22, 23, 24]","[13.12, 7.4]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1c(O)c2c(cc1)C(=O)c1c(ccc3c1C(=O)C[C@](C)(O)C3)C2=O,"[-2, -1, 0]"
C12405,KEGG,"{u'e-': 300, u'H': 34, u'C': 31, u'O': 10}","InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1",3,"[31, 32, 33, 34]","[13.9, 13.12, 7.4]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1c(O)c2c(cc1)C(=O)c1c(ccc3c1C(=O)C[C@](C)(O)C3)C2=O,"[-3, -2, -1, 0]"
C12406,KEGG,"{u'e-': 370, u'H': 44, u'C': 37, u'O': 13}","InChI=1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24?,25+,26+,27-,28?,32+,33+,37+/m0/s1",3,"[41, 42, 43, 44]","[13.41, 12.86, 7.4]",C[C@@H]1O[C@H](CCC1OC1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1c(O)c2c(cc1)C(=O)c1c(ccc3c1C(=O)C[C@](C)(O)C3)C2=O,"[-3, -2, -1, 0]"
C12407,KEGG,"{u'e-': 246, u'H': 23, u'C': 25, u'O': 9}","InChI=1S/C25H24O9/c1-9-21(29)15(27)6-17(34-9)10-3-4-11-20(22(10)30)24(32)12-5-14(26)13-7-25(2,33)8-16(28)18(13)19(12)23(11)31/h3-5,9,15,17,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,15-,17-,21-,25-/m1/s1",2,"[21, 22, 23, 24]","[13.13, 7.48, 6.55]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1c(O)c2c(cc1)C(=O)c1c3C(=O)C[C@](C)(O)Cc3c([O-])cc1C2=O,"[-3, -2, -1, 0]"
C12408,KEGG,"{u'e-': 318, u'H': 36, u'C': 31, u'O': 12}","InChI=1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1",3,"[33, 34, 35, 36]","[13.28, 12.68, 7.79]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2c(c(O)c(cc2)[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C1=O,"[-3, -2, -1, 0]"
C12409,KEGG,"{u'e-': 378, u'H': 43, u'C': 37, u'O': 14}","InChI=1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/t14-,15+,16+,22+,24?,25+,26+,27-,28?,32+,33+,37+/m0/s1",3,"[40, 41, 42, 43, 44]","[13.42, 12.86, 7.48, 6.55]",C[C@@H]1O[C@H](CCC1OC1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1c(O)c2c(cc1)C(=O)c1c3C(=O)C[C@](C)(O)Cc3c([O-])cc1C2=O,"[-4, -3, -2, -1, 0]"
C12410,KEGG,"{u'e-': 266, u'H': 28, u'C': 25, u'O': 11}","InChI=1S/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1",4,"[24, 25, 26, 27, 28]","[13.65, 13.02, 11.21, 7.78]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1c(O)c2c(cc1)C(=O)C1=C([C@H](O)C[C@]3(O)C[C@@](C)(O)CC(=O)[C@]13O)C2=O,"[-4, -3, -2, -1, 0]"
C12411,KEGG,"{u'e-': 460, u'H': 58, u'C': 43, u'O': 18}","InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26?,27+,28+,30-,31-,32?,36+,37+,41-,42-,43-/m0/s1",4,"[54, 55, 56, 57, 58]","[13.53, 13.13, 12.68, 7.78]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2c(c(O)c(cc2)[C@H]2C[C@@H](O[C@H]3CCC(OC4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@H](O)[C@@H](C)O2)C1=O,"[-4, -3, -2, -1, 0]"
C12412,KEGG,"{u'e-': 256, u'H': 26, u'C': 25, u'O': 10}","InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1",4,"[22, 23, 24, 25, 26]","[13.61, 12.99, 11.15, 7.79]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1c(O)c2c(cc1)C(=O)C1=C(C=C[C@]3(O)C[C@@](C)(O)CC(=O)[C@]13O)C2=O,"[-4, -3, -2, -1, 0]"
C12413,KEGG,"{u'e-': 450, u'H': 56, u'C': 43, u'O': 17}","InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27?,28+,29+,31-,32-,33?,36+,37+,41-,42-,43-/m0/s1",4,"[52, 53, 54, 55, 56]","[13.49, 13.05, 12.56, 7.79]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2c(c(O)c(cc2)[C@H]2C[C@@H](O[C@H]3CCC(OC4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@H](O)[C@@H](C)O2)C1=O,"[-4, -3, -2, -1, 0]"
C12414,KEGG,"{u'e-': 380, u'H': 46, u'C': 37, u'O': 14}","InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1",4,"[42, 43, 44, 45, 46]","[13.9, 13.27, 12.68, 7.79]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1c(O)c2c(cc1)C(=O)C1=C(C=C[C@]3(O)C[C@@](C)(O)CC(=O)[C@]13O[C@H]1CC[C@H](O)[C@H](C)O1)C2=O,"[-4, -3, -2, -1, 0]"
C12415,KEGG,"{u'e-': 206, u'H': 16, u'C': 21, u'O': 8}","InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3",3,"[13, 14, 15, 16]","[9.08, 8.01, 7.39]",COC(=O)Cc1cc2c(c(O)c1C(=O)CC(=O)C)C(=O)c1c(cccc1O)C2=O,"[-3, -2, -1, 0]"
C12416,KEGG,"{u'e-': 198, u'H': 13, u'C': 20, u'O': 8}","InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)",3,"[10, 11, 12, 13, 14]","[9.11, 8.03, 7.41, 2.97]",CC(=O)CC(=O)c1c(O)c2c(cc1CC(=O)[O-])C(=O)c1c(c(O)ccc1)C2=O,"[-4, -3, -2, -1, 0]"
C12417,KEGG,"{u'e-': 206, u'H': 16, u'C': 21, u'O': 8}","InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16?,21-/m1/s1",3,"[13, 14, 15, 16]","[13.42, 7.98, 7.25]",COC(=O)C1c2cc3c(c(O)c2C(=O)C[C@@]1(C)O)C(=O)c1c(cccc1O)C3=O,"[-3, -2, -1, 0]"
C12418,KEGG,"{u'e-': 208, u'H': 18, u'C': 21, u'O': 8}","InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3",2,"[16, 17, 18]","[8.15, 7.5]",COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)O)C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C12419,KEGG,"{u'e-': 208, u'H': 18, u'C': 21, u'O': 8}","InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1",3,"[15, 16, 17, 18]","[13.94, 8.68, 8.0]",COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O)C(=O)c1c(cccc1O)C3=O,"[-3, -2, -1, 0]"
C12420,KEGG,"{u'e-': 200, u'H': 17, u'C': 21, u'O': 7}","InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)",3,"[14, 15, 16, 17, 18]","[9.58, 8.56, 7.93, 3.39]",CCC(=O)CC(=O)c1c(CC(=O)[O-])cc2Cc3c(c(O)ccc3)C(=O)c2c1O,"[-4, -3, -2, -1, 0]"
C12421,KEGG,"{u'e-': 206, u'H': 15, u'C': 21, u'O': 8}","InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)",3,"[12, 13, 14, 15, 16]","[9.15, 8.05, 7.43, 3.05]",CCC(=O)CC(=O)c1c(O)c2c(cc1CC(=O)[O-])C(=O)c1c(c(O)ccc1)C2=O,"[-4, -3, -2, -1, 0]"
C12422,KEGG,"{u'e-': 214, u'H': 18, u'C': 22, u'O': 8}","InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3",3,"[15, 16, 17, 18]","[9.12, 8.03, 7.41]",CCC(=O)CC(=O)c1c(O)c2c(cc1CC(=O)OC)C(=O)c1c(c(O)ccc1)C2=O,"[-3, -2, -1, 0]"
C12423,KEGG,"{u'e-': 214, u'H': 18, u'C': 22, u'O': 8}","InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1",4,"[14, 15, 16, 17, 18]","[13.8, 13.26, 7.98, 7.25]",CC[C@@]1(O)CC(=O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-4, -3, -2, -1, 0]"
C12424,KEGG,"{u'e-': 216, u'H': 20, u'C': 22, u'O': 8}","InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1",3,"[17, 18, 19, 20]","[13.82, 8.68, 8.0]",CC[C@@]1(O)C[C@H](O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0]"
C12425,KEGG,"{u'e-': 224, u'H': 20, u'C': 22, u'O': 9}","InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1",4,"[16, 17, 18, 19, 20]","[13.88, 10.31, 8.52, 7.9]",CC[C@@]1(O)C[C@H](O)c2c([C@H]1C(=O)OC)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-4, -3, -2, -1, 0]"
C12426,KEGG,"{u'e-': 294, u'H': 32, u'C': 28, u'O': 11, u'N': 1}","InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14?,15?,21-,22+,28+/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.49, 9.95, 9.32, 8.37, 7.74]",CC[C@@]1(O)CC(OC2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c([C@H]1C(=O)OC)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-4, -3, -2, -1, 0, 1]"
C12427,KEGG,"{u'e-': 286, u'H': 29, u'C': 27, u'O': 11, u'N': 1}","InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.54, 10.0, 9.35, 8.4, 7.78, 2.8]",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c([C@H]1C(=O)[O-])c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-5, -4, -3, -2, -1, 0, 1]"
C12428,KEGG,"{u'e-': 264, u'H': 30, u'C': 26, u'O': 9, u'N': 1}","InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.57, 10.22, 9.42, 8.5, 7.89]",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(C1)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-4, -3, -2, -1, 0, 1]"
C12429,KEGG,"{u'e-': 272, u'H': 32, u'C': 27, u'O': 9, u'N': 1}","InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1",4,"[28, 29, 30, 31, 32]","[13.57, 10.2, 9.39, 8.21]",CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(C1)c(O)c1C(=O)c3c(C(=O)c1c2O)c(OC)ccc3,"[-3, -2, -1, 0, 1]"
C12430,KEGG,"{u'e-': 280, u'H': 32, u'C': 27, u'O': 10, u'N': 1}","InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11+,14-,16-,17-,22+,27-/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.86, 13.26, 10.19, 9.39, 8.2]",COc1cccc2c1C(=O)c1c(O)c3c(C[C@](O)(C[C@@H]3O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)[C@@H](C)O)c(O)c1C2=O,"[-4, -3, -2, -1, 0, 1]"
C12431,KEGG,"{u'e-': 272, u'H': 30, u'C': 26, u'O': 10, u'N': 1}","InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10+,13-,15-,16-,21+,26-/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.86, 13.26, 10.22, 9.42, 8.5, 7.89]",C[C@@H](O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(C1)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-5, -4, -3, -2, -1, 0, 1]"
C12432,KEGG,"{u'e-': 270, u'H': 28, u'C': 26, u'O': 10, u'N': 1}","InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1",6,"[22, 23, 24, 25, 26, 27, 28]","[13.68, 12.78, 9.96, 9.22, 8.38, 7.78]",C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c1c(O)c1C(=O)c3c(cccc3O)C(=O)c1c2O)C(=O)C,"[-5, -4, -3, -2, -1, 0, 1]"
C12433,KEGG,"{u'e-': 280, u'H': 32, u'C': 27, u'O': 10, u'N': 1}","InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.86, 13.26, 10.19, 9.39, 8.2]",COc1cccc2c1C(=O)c1c(O)c3c(C[C@](O)(C[C@@H]3O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)[C@H](C)O)c(O)c1C2=O,"[-4, -3, -2, -1, 0, 1]"
C12434,KEGG,"{u'e-': 150, u'H': 13, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1",1,"[12, 13, 14]","[8.65, 3.73]",CC1=C2C(=Cc3c(c(O)ccc3)C2=O)C[C@@H](CC(=O)[O-])O1,"[-2, -1, 0]"
C12435,KEGG,"{u'e-': 152, u'H': 15, u'C': 16, u'O': 5}","InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/s1",1,"[14, 15, 16]","[8.68, 3.78]",C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(C2)cccc1O,"[-2, -1, 0]"
C12436,KEGG,"{u'e-': 158, u'H': 13, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1",1,"[12, 13, 14]","[8.23, 3.48]",C[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C12437,KEGG,"{u'e-': 242, u'H': 28, u'C': 24, u'O': 8, u'N': 1}","InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/t9-,10-,13-,14-,15-,20-,24+/m1/s1",3,"[25, 26, 27, 28]","[13.61, 8.07, 7.37]",C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1c(O)c2c(cc1)C(=O)C1=C([C@@H](C)O[C@@H]3CC(=O)O[C@H]13)C2=O,"[-2, -1, 0, 1]"
C12439,KEGG,{},,0,[0],[],,[0]
C12440,KEGG,"{u'e-': 78, u'H': 16, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m0/s1",1,"[15, 16]",[10.5],OC[C@@H]1CC[NH+]2CCC[C@@H]12,"[0, 1]"
C12441,KEGG,{},,0,[0],[],,[0]
C12442,KEGG,{},,0,[0],[],,[0]
C12443,KEGG,"{u'e-': 278, u'C': 16, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1",3,"[23, 24, 25, 26, 27, 28]","[13.46, 9.66, 7.61, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C12444,KEGG,"{u'e-': 286, u'C': 17, u'H': 26, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10+,11-,12-,13-,14-,17+/m1/s1",3,"[23, 24, 25, 26, 27, 28]","[13.96, 12.96, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C12446,KEGG,"{u'e-': 278, u'C': 16, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-,14+/m1/s1",2,"[22, 23, 24, 25, 26]","[13.09, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C12447,KEGG,"{u'e-': 270, u'C': 16, u'H': 24, u'O': 13, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,10-,11-,12+,13+,14+/m0/s1",2,"[22, 23, 24, 25, 26]","[13.78, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](CC[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C12448,KEGG,"{u'e-': 108, u'H': 18, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1",1,"[17, 18]",[9.04],COC(=O)[C@@H]1C2CCC(C[C@@H]1O)[NH+]2C,"[0, 1]"
C12449,KEGG,"{u'e-': 100, u'H': 15, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1",1,"[14, 15, 16]","[9.69, 3.48]",C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)[O-],"[-1, 0, 1]"
C12450,KEGG,"{u'e-': 490, u'C': 30, u'H': 46, u'O': 18, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1",1,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[8.92, 6.11, 5.53, 4.88, 3.79, 3.12, 1.9, 0.82]",C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C12451,KEGG,"{u'e-': 186, u'H': 15, u'C': 19, u'O': 7}","InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1",2,"[13, 14, 15, 16]","[8.45, 7.81, 3.24]",C[C@](O)(CC(=O)[O-])Cc1c(O)c2c(cc1)C(=O)c1c(cccc1O)C2=O,"[-3, -2, -1, 0]"
C12452,KEGG,"{u'e-': 100, u'H': 18, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3",1,"[17, 18]",[9.39],C[NH+]1C2CCC1CC(C2)OC(=O)C,"[0, 1]"
C12453,KEGG,"{u'e-': 100, u'H': 18, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3",1,"[17, 18]",[9.39],C[NH+]1C2CCC1CC(C2)OC(=O)C,"[0, 1]"
C12454,KEGG,"{u'e-': 128, u'H': 18, u'C': 15, u'N': 3}","InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2",1,"[17, 18, 19, 20]","[9.26, 5.41, 3.15]",C1CC(CC([NH2+]1)c1cnccc1)c1cnccc1,"[0, 1, 2, 3]"
C12455,KEGG,"{u'e-': 56, u'H': 12, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2",1,"[11, 12]",[10.01],[NH3+]CCCCC=O,"[0, 1]"
C12456,KEGG,"{u'e-': 132, u'H': 15, u'C': 14, u'O': 4}","InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)",1,"[14, 15, 16]","[9.3, 2.93]",CC(=CCc1c(O)ccc(CC(=O)C(=O)[O-])c1)C,"[-2, -1, 0]"
C12457,KEGG,"{u'e-': 126, u'H': 15, u'C': 13, u'O': 4}","InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)",2,"[13, 14, 15, 16]","[13.69, 9.27, 3.74]",CC(=CCc1c(O)ccc(c1)C(O)C(=O)[O-])C,"[-3, -2, -1, 0]"
C12458,KEGG,"{u'e-': 110, u'H': 13, u'C': 12, u'O': 3}","InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)",1,"[12, 13, 14]","[9.48, 4.35]",CC(=CCc1c(O)ccc(c1)C(=O)[O-])C,"[-2, -1, 0]"
C12459,KEGG,"{u'e-': 102, u'H': 14, u'C': 12, u'O': 2}","InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3",1,"[13, 14]",[7.13],CC(=CCc1c(O)ccc(C=O)c1)C,"[-1, 0]"
C12460,KEGG,{},,0,[0],[],,[0]
C12461,KEGG,{},,0,[0],[],,[0]
C12462,KEGG,{},,0,[0],[],,[0]
C12463,KEGG,{},,0,[0],[],,[0]
C12464,KEGG,{},,0,[0],[],,[0]
C12465,KEGG,{},,0,[0],[],,[0]
C12466,KEGG,"{u'e-': 108, u'H': 8, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3",1,"[7, 8, 9]","[8.38, 5.95]",Cc1c(O)ccc2c1oc(=O)c(N)c2[O-],"[-2, -1, 0]"
C12467,KEGG,{},,0,[0],[],,[0]
C12468,KEGG,"{u'e-': 100, u'H': 6, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2",1,"[5, 6, 7]","[7.97, 5.76]",Nc1c([O-])c2c(oc1=O)cc(O)cc2,"[-2, -1, 0]"
C12469,KEGG,"{u'e-': 116, u'C': 9, u'Cl': 1, u'H': 4, u'O': 4, u'N': 1}","InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2",0,"[4, 5, 6]","[6.58, 5.14]",Nc1c([O-])c2c(oc1=O)c(Cl)c([O-])cc2,"[-2, -1, 0]"
C12470,KEGG,{},,0,[0],[],,[0]
C12471,KEGG,"{u'e-': 216, u'C': 21, u'Cl': 1, u'H': 16, u'O': 6, u'N': 1}","InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)",1,"[15, 16, 17, 18]","[8.25, 6.55, 5.1]",CC(=CCc1c(O)ccc(c1)C(=O)Nc1c([O-])c2c(oc1=O)c(Cl)c([O-])cc2)C,"[-3, -2, -1, 0]"
C12472,KEGG,"{u'e-': 302, u'C': 28, u'Cl': 1, u'H': 29, u'O': 10, u'N': 1}","InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/t21-,22+,24+,27+/m0/s1",3,"[26, 27, 28, 29, 30]","[13.15, 12.19, 8.24, 5.15]",CC(=CCc1c(O)ccc(c1)C(=O)Nc1c([O-])c2c(oc1=O)c(Cl)c(O[C@@H]1OC(C)(C)[C@H](O)[C@@H](O)[C@H]1O)cc2)C,"[-4, -3, -2, -1, 0]"
C12473,KEGG,"{u'e-': 310, u'C': 29, u'Cl': 1, u'H': 31, u'O': 10, u'N': 1}","InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/t22-,23+,25+,28+/m0/s1",3,"[28, 29, 30, 31, 32]","[13.82, 12.26, 8.24, 5.15]",CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(Cl)c3c(cc2)c([O-])c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C,"[-4, -3, -2, -1, 0]"
C12474,KEGG,"{u'e-': 208, u'H': 20, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)",2,"[18, 19, 20, 21]","[8.61, 8.0, 5.6]",CC(=CCc1c(O)ccc(c1)C(=O)Nc1c([O-])c2c(oc1=O)c(C)c(O)cc2)C,"[-3, -2, -1, 0]"
C12475,KEGG,"{u'e-': 294, u'H': 32, u'C': 29, u'O': 10, u'N': 1}","InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1",3,"[29, 30, 31, 32, 33]","[13.15, 12.19, 8.24, 5.51]",CC(=CCc1c(O)ccc(c1)C(=O)Nc1c([O-])c2c(oc1=O)c(C)c(O[C@@H]1OC(C)(C)[C@H](O)[C@@H](O)[C@H]1O)cc2)C,"[-4, -3, -2, -1, 0]"
C12476,KEGG,"{u'e-': 302, u'H': 34, u'C': 30, u'O': 10, u'N': 1}","InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1",3,"[31, 32, 33, 34, 35]","[13.82, 12.26, 8.24, 5.51]",CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c([O-])c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C,"[-4, -3, -2, -1, 0]"
C12477,KEGG,"{u'e-': 88, u'H': 5, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)",0,"[5, 6, 7]","[3.71, 3.08]",Cc1c([nH]cc1C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C12478,KEGG,"{u'e-': 186, u'H': 12, u'C': 17, u'O': 7, u'N': 2}","InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)",2,"[10, 11, 12, 13, 14]","[10.21, 8.1, 5.08, 3.33]",Cc1c([nH]cc1C(=O)[O-])C(=Nc1c([O-])c2c(oc1=O)c(C)c(O)cc2)O,"[-4, -3, -2, -1, 0]"
C12479,KEGG,"{u'e-': 284, u'H': 20, u'C': 27, u'O': 10, u'N': 3}","InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)",4,"[16, 17, 18, 19, 20, 21, 22]","[10.14, 8.85, 8.13, 7.46, 5.31, 4.69]",Cc1c([nH]cc1C(=[NH+]c1c([O-])c2c(oc1=O)c(C)c(O)cc2)O)C(=Nc1c([O-])c2c(oc1=O)c(C)c(O)cc2)O,"[-5, -4, -3, -2, -1, 0, 1]"
C12480,KEGG,"{u'e-': 472, u'H': 48, u'C': 43, u'O': 18, u'N': 3}","InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1",5,"[43, 44, 45, 46, 47, 48, 49, 50]","[13.9, 12.6, 12.01, 9.52, 7.67, 5.21, 4.6]",CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c([O-])c(N=C(O)c2c(C)c(c[nH]2)C(=[NH+]c2c([O-])c4c(oc2=O)c(C)c(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](O)[C@H]2O)cc4)O)c(=O)o3)OC1(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12481,KEGG,"{u'e-': 294, u'C': 17, u'H': 26, u'O': 15, u'N': 2, u'P': 2}","InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/t8-,9+,10+,11-,12+,13+,15+/m0/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.98, 13.11, 12.19, 7.62, 3.18, 1.73]",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C12482,KEGG,{},,0,[0],[],,[0]
C12483,KEGG,{},,0,[0],[],,[0]
C12484,KEGG,{},,0,[0],[],,[0]
C12486,KEGG,"{u'e-': 32, u'H': 3, u'B': 1, u'O': 3}",InChI=1S/BH3O3/c2-1(3)4/h2-4H,2,"[1, 2, 3]","[12.11, 8.7]",OB(O)O,"[-2, -1, 0]"
C12490,KEGG,"{u'e-': 172, u'H': 28, u'C': 23, u'N': 1}","InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H",1,"[27, 28]",[9.23],C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12,"[0, 1]"
C12491,KEGG,"{u'e-': 130, u'C': 10, u'Cl': 2, u'H': 6, u'O': 2, u'N': 2}","InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H",0,[6],[],Clc1c[nH]cc1c1c(c(Cl)ccc1)N(=O)=O,[0]
C12505,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C12508,KEGG,"{u'e-': 172, u'H': 26, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H27NO3/c1-13(2)15-9-6-10-16(12-15)18(21)20-17(19(22)23)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17+/m0/s1",0,"[26, 27, 28, 29]","[5.99, 4.35, 1.54]",CC(C)[C@H]1CCC[C@@H](C1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1, 2]"
C12512,KEGG,"{u'e-': 222, u'H': 30, u'C': 24, u'O': 6}","InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1",0,[30],[],COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]42CCC(=O)O4)[C@H]13,[0]
C12518,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2",0,[8],[],O=CCCCC=O,[0]
C12525,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C12531,KEGG,"{u'e-': 186, u'C': 21, u'H': 21, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3",0,"[21, 22]",[1.23],CCOC(=O)c1cnc(cc1)C#Cc1cc2c(SCCC2(C)C)cc1,"[0, 1]"
C12535,KEGG,"{u'e-': 86, u'H': 15, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7?",1,"[14, 15, 16]","[10.22, 4.56]",[NH3+]C[C@H]1CCC(CC1)C(=O)[O-],"[-1, 0, 1]"
C12537,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",0,[12],[],O=C(OCc1ccccc1)c1ccccc1,[0]
C12538,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/ClH.H3N/h1H;1H3,0,[0],[],[Cl-],[-1]
C12539,KEGG,"{u'e-': 226, u'H': 42, u'C': 27, u'O': 2, u'N': 1}","InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1",0,[42],[],CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,[1]
C12540,KEGG,"{u'e-': 146, u'C': 11, u'H': 12, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)",1,"[11, 12, 13, 14]","[7.15, 2.64, 1.76]",COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1,"[-1, 0, 1, 2]"
C12552,KEGG,"{u'e-': 254, u'H': 41, u'C': 28, u'O': 3, u'N': 3}","InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3",0,"[41, 42]",[5.78],CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,"[0, 1]"
C12554,KEGG,"{u'e-': 32, u'H': 3, u'C': 2, u'O': 2}","InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1",0,"[3, 4]",[4.54],CC(=O)[O-],"[-1, 0]"
C12557,KEGG,"{u'e-': 252, u'C': 19, u'H': 24, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1",2,"[22, 23, 24, 25, 26, 27]","[11.82, 9.16, 6.82, 3.7, 2.88]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]1(C)CCCC1)c1csc(N)n1,"[-2, -1, 0, 1, 2, 3]"
C12560,KEGG,"{u'e-': 360, u'H': 51, u'C': 38, u'O': 5, u'N': 6}","InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1",2,"[49, 50, 51, 52, 53, 54, 55]","[12.55, 9.18, 4.79, 4.12, 2.66, 1.63]",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c1nc2ccccc2cc1,"[-1, 0, 1, 2, 3, 4, 5]"
C12564,KEGG,"{u'e-': 236, u'C': 23, u'Cl': 2, u'H': 28, u'O': 2, u'N': 3}","InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)",1,"[27, 28, 29, 30]","[7.47, 5.25, 0.86]",Clc1c(Cl)c(ccc1)N1CC[NH+](CCCCOc2cc3c(CCC(=O)N3)cc2)CC1,"[0, 1, 2, 3]"
C12567,KEGG,"{u'e-': 10, u'Mg': 1}",InChI=1S/Mg.O/q+2;-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Mg+2],"[2, 3, 4, 5, 6]"
C12568,KEGG,"{u'e-': 18, u'K': 1}",InChI=1S/K.H2O/h;1H2/q+1;/p-1,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[K+],"[1, 2, 3, 4, 5]"
C12569,KEGG,"{u'e-': 10, u'Na': 1}",InChI=1S/Na.H2O/h;1H2/q+1;/p-1,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Na+],"[1, 2, 3, 4, 5]"
C12570,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/O.Zn/q-2;+2,0,[2],[],O,[0]
C12574,KEGG,"{u'e-': 130, u'H': 21, u'C': 16, u'N': 2}","InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-",1,"[20, 21, 22]","[9.48, 3.57]",C[NH+](C)CCC(c1ccccc1)c1ccccn1,"[0, 1, 2]"
C12580,KEGG,"{u'e-': 178, u'H': 26, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1",0,"[26, 27]",[5.23],C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C-](C[C@]35C)C#N)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C12590,KEGG,"{u'e-': 110, u'H': 14, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)",0,"[14, 15, 16, 17]","[5.71, 4.63, 3.39]",CCC(C(=O)NC(=O)N)c1ccccc1,"[0, 1, 2, 3]"
C12599,KEGG,"{u'e-': 128, u'C': 8, u'F': 1, u'H': 10, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",0,"[10, 11, 12]","[5.47, 0.16]",Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1,"[0, 1, 2]"
C12600,KEGG,"{u'e-': 184, u'H': 14, u'C': 19, u'S': 1, u'O': 5}","InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",2,"[12, 13, 14]","[9.76, 9.16]",Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1,"[-2, -1, 0]"
C12603,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C12609,KEGG,"{u'e-': 324, u'H': 35, u'C': 31, u'O': 11, u'N': 2}","InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1",3,"[32, 33, 34, 35, 36]","[12.38, 11.11, 8.24, 5.51]",CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2c(C)c3c(cc2)c([O-])c(NC(=O)c2cc(CC=C(C)C)c(O)cc2)c(=O)o3)OC1(C)C,"[-4, -3, -2, -1, 0]"
C12616,KEGG,"{u'e-': 146, u'C': 11, u'H': 13, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",1,"[12, 13, 14, 15]","[7.6, 1.83, 0.58]",COc1[nH+]cc[nH]c1=NS(=O)(=O)c1ccc(N)cc1,"[0, 1, 2, 3]"
C12621,KEGG,"{u'e-': 86, u'H': 7, u'C': 9, u'O': 3}","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",1,"[6, 7, 8]","[9.43, 4.01]",Oc1cccc(C=CC(=O)[O-])c1,"[-2, -1, 0]"
C12622,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1",1,"[8, 9, 10]","[13.31, 4.45]",O[C@H]1C=CC=C(C=CC(=O)[O-])[C@H]1O,"[-2, -1, 0]"
C12623,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+",2,"[5, 6, 7, 8]","[12.65, 9.26, 3.67]",Oc1cccc(C=CC(=O)[O-])c1O,"[-3, -2, -1, 0]"
C12624,KEGG,"{u'e-': 110, u'H': 6, u'C': 9, u'O': 6}","InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1+,5-4+,7-3-",1,"[5, 6, 7, 8]","[11.6, 3.77, 2.97]",[O-]C(=O)C=CC(=O)C=CCC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C12625,KEGG,"{u'e-': 278, u'H': 23, u'C': 25, u'O': 13}","InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1",3,"[20, 21, 22, 23, 24]","[13.21, 12.2, 7.28, 3.37]",COc1ccc(cc1)c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c2c1O,"[-4, -3, -2, -1, 0]"
C12626,KEGG,"{u'e-': 234, u'H': 19, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",4,"[15, 16, 17, 18, 19, 20]","[13.2, 12.2, 8.65, 7.87, 6.37]",OC[C@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C12627,KEGG,"{u'e-': 304, u'H': 30, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.31, 12.72, 12.1, 8.74, 7.3]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(=O)c3c(O)cc(oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C12628,KEGG,"{u'e-': 304, u'H': 29, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26?,27?/m0/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.34, 12.75, 12.11, 8.82, 8.0, 6.17]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12629,KEGG,"{u'e-': 312, u'H': 32, u'C': 28, u'O': 14}","InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27?,28?/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.32, 12.74, 12.11, 8.74, 7.29]",COc1cc(=O)c2c(O)cc(oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C12630,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.35, 12.8, 12.33, 11.83, 8.72, 7.3]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12631,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H",4,"[8, 9, 10, 11, 12]","[11.77, 9.77, 9.17, 7.79]",OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C12632,KEGG,"{u'e-': 332, u'H': 24, u'C': 27, u'O': 18}","InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23?,26?,27+/m0/s1",4,"[20, 21, 22, 23, 24, 25, 26]","[12.58, 11.95, 8.72, 7.3, 3.22, 2.6]",O[C@@H]1[C@@H](O)C(OC2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc(O)c3c(=O)cc(oc3c2)c2cc(O)c(O)cc2)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C12633,KEGG,"{u'e-': 172, u'H': 11, u'C': 16, u'O': 8}","InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3",4,"[7, 8, 9, 10, 11, 12]","[13.18, 10.17, 8.88, 7.89, 6.38]",COc1cc(cc(O)c1O)c1c(O)c(O)c2c([O-])cc(=O)cc2o1,"[-5, -4, -3, -2, -1, 0]"
C12634,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25?,26?,27+/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.29, 12.71, 12.09, 8.65, 7.87, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12635,KEGG,"{u'e-': 406, u'H': 39, u'C': 33, u'O': 21}","InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29?,30?,31?,32+,33?/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.79, 13.13, 12.65, 12.08, 8.64, 7.87, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)OC2OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12636,KEGG,"{u'e-': 482, u'H': 45, u'C': 42, u'O': 23}","InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38?,39?,40?,41+,42?/m1/s1",6,"[39, 40, 41, 42, 43, 44, 45, 46]","[13.25, 12.76, 12.13, 9.47, 8.59, 7.86, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)C(OC2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12637,KEGG,"{u'e-': 312, u'H': 27, u'C': 26, u'O': 16}","InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24?,25?,26+/m1/s1",6,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.75, 12.88, 12.34, 11.81, 8.66, 7.87, 6.37]",OC[C@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)C(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12638,KEGG,"{u'e-': 286, u'H': 20, u'C': 24, u'O': 15}","InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1",5,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.24, 12.42, 11.84, 8.66, 7.87, 6.37, 3.49]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12639,KEGG,"{u'e-': 242, u'H': 20, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1",6,"[14, 15, 16, 17, 18, 19, 20]","[13.34, 12.76, 12.11, 9.97, 8.46, 7.08]",OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(oc3c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12640,KEGG,"{u'e-': 396, u'H': 36, u'C': 36, u'O': 18}","InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.65, 12.79, 12.33, 11.86, 9.29, 8.66]",OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C([O-])C=Cc4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]2O)C(=C2C=CC(=O)C=C2)O3)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C12641,KEGG,"{u'e-': 440, u'H': 37, u'C': 39, u'O': 21}","InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1",6,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.93, 12.84, 12.37, 11.89, 9.29, 8.66, 3.38]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C([O-])C=Cc4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]2O)C(=C2C=CC(=O)C=C2)O3)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12642,KEGG,"{u'e-': 270, u'H': 21, u'C': 24, u'O': 13}","InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.21, 12.2, 8.45, 7.54, 6.4, 3.3]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2ccc(O)cc2)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C12643,KEGG,"{u'e-': 278, u'H': 21, u'C': 24, u'O': 14}","InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1",5,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.22, 12.29, 11.52, 8.14, 7.46, 6.39, 3.29]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12644,KEGG,"{u'e-': 304, u'H': 30, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.93, 13.19, 12.49, 11.94, 8.45, 7.54, 6.4]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12645,KEGG,"{u'e-': 390, u'H': 40, u'C': 33, u'O': 19}","InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1",6,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.92, 13.48, 12.7, 12.26, 11.79, 8.37, 6.66]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12646,KEGG,"{u'e-': 398, u'H': 40, u'C': 33, u'O': 20}","InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1",6,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.64, 12.77, 12.35, 11.95, 11.41, 7.99, 6.65]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C12647,KEGG,"{u'e-': 484, u'H': 38, u'C': 42, u'O': 24}","InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1",5,"[33, 34, 35, 36, 37, 38, 39, 40]","[12.89, 12.4, 11.92, 9.29, 8.66, 3.59, 2.99]",O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2cc(O)c(O)cc2)O[C@@H](OC2=Cc3c(OC2=C2C=CC(=O)C=C2)cc(O)cc3O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](OC(=O)CC(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12649,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2",1,"[4, 5, 6, 7, 8]","[13.92, 5.39, 4.67, 3.05]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C12650,KEGG,"{u'e-': 190, u'C': 15, u'F': 1, u'H': 22, u'O': 6, u'N': 3}","InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",1,"[21, 22, 23]","[12.59, 3.29]",CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,"[-1, 0, 1]"
C12656,KEGG,"{u'e-': 232, u'H': 31, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1",1,"[30, 31]",[12.47],C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C,"[-1, 0]"
C12661,KEGG,"{u'e-': 298, u'C': 22, u'H': 42, u'O': 8, u'N': 4, u'S': 2}","InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.48, 6.01, 5.51, 5.03, 4.11, 3.58, 2.51, 1.93]",CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C12662,KEGG,"{u'e-': 448, u'H': 70, u'C': 42, u'O': 15, u'N': 1}","InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,"[67, 68, 69, 70]","[13.82, 12.71, 7.9]",CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(=O)C,"[-2, -1, 0, 1]"
C12666,KEGG,"{u'e-': 246, u'H': 31, u'C': 25, u'O': 8}","InChI=1S/C25H32O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);/q;-1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1",1,"[30, 31, 32]","[12.61, 3.66]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],"[-2, -1, 0]"
C12667,KEGG,"{u'e-': 328, u'H': 29, u'C': 27, u'O': 17}","InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25?,26?,27+/m1/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.75, 12.88, 12.34, 11.81, 8.66, 7.87, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12668,KEGG,"{u'e-': 414, u'H': 39, u'C': 33, u'O': 22}","InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29?,30?,31?,32+,33?/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.27, 12.81, 12.33, 11.81, 8.66, 7.87, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)OC2OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C12673,KEGG,"{u'e-': 104, u'C': 8, u'F': 1, u'H': 9, u'O': 3, u'N': 2}","InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",0,"[9, 10]",[6.01],Fc1cn(C2CCCO2)c(=O)[nH]c1=O,"[0, 1]"
C12675,KEGG,"{u'e-': 200, u'C': 14, u'Cl': 1, u'H': 14, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)",3,"[11, 12, 13, 14]","[10.82, 9.77, 9.06]",NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl,"[-3, -2, -1, 0]"
C12677,KEGG,"{u'e-': 134, u'H': 16, u'C': 15, u'O': 1, u'N': 3}","InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)",1,"[15, 16, 17]","[12.12, 3.02]",CCOc1cc2c(N)c3ccc(N)cc3[nH+]c2cc1,"[0, 1, 2]"
C12679,KEGG,"{u'e-': 176, u'H': 18, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1",0,[18],[],COc1ccc2cc3c4cc5c(OCO5)cc4CC[n+]3cc2c1OC,[1]
C12685,KEGG,"{u'e-': 202, u'C': 14, u'Cl': 1, u'H': 16, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)",3,"[13, 14, 15, 16]","[10.83, 9.77, 9.06]",NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl,"[-3, -2, -1, 0]"
C12691,KEGG,"{u'e-': 176, u'C': 13, u'H': 11, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1",2,"[9, 10, 11, 12, 13]","[12.55, 12.23, 3.83, 3.11]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H]([N-]C(=O)CC#N)C2=O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C12695,KEGG,"{u'e-': 270, u'H': 34, u'C': 27, u'O': 7, u'F': 2}","InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1",1,"[33, 34]",[13.55],CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(=O)C,"[-1, 0]"
C12712,KEGG,"{u'e-': 260, u'C': 26, u'H': 25, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1",0,"[25, 26, 27, 28]","[3.71, 3.05, 0.21]",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3cc4c(CCC4)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C12717,KEGG,"{u'e-': 172, u'H': 21, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H",0,"[21, 22]",[6.33],COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(o2)c1ccccc1,"[0, 1]"
C12724,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O)C)C#C)[C@@H]3CCC2=C1,[0]
C12729,KEGG,"{u'e-': 216, u'H': 29, u'C': 23, u'O': 4, u'Cl': 1}","InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1",0,[29],[],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C12739,KEGG,"{u'e-': 128, u'C': 9, u'F': 1, u'H': 11, u'O': 5, u'N': 2}","InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1",1,"[10, 11, 12]","[12.59, 5.95]",C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O,"[-1, 0, 1]"
C12750,KEGG,"{u'e-': 374, u'C': 32, u'H': 46, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+",3,"[43, 44, 45, 46, 47, 48, 49]","[12.71, 12.11, 7.02, 6.42, 3.75, 3.15]",CC(C)C(=O)OCC/C(=C(/C)\N(Cc1cnc(C)nc1N)C=O)/SS/C(=C(\C)/N(Cc1cnc(C)nc1N)C=O)/CCOC(=O)C(C)C,"[-3, -2, -1, 0, 1, 2, 3]"
C12753,KEGG,"{u'e-': 440, u'H': 68, u'C': 41, u'O': 15, u'N': 1}","InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33?,34?,35-,36-,37+,40?,41+/m0/s1",1,"[67, 68]",[7.87],CO[C@H]1C[C@H](O[C@H]2[C@H](C)C(OC3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)C(OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C,"[0, 1]"
C12755,KEGG,"{u'e-': 172, u'H': 23, u'C': 20, u'S': 1, u'N': 2}","InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2",1,"[22, 23]",[8.61],C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12,"[0, 1]"
C12766,KEGG,"{u'e-': 182, u'C': 15, u'H': 23, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1",1,"[22, 23, 24, 25]","[9.61, 3.81, 3.08]",CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCCC3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C12767,KEGG,"{u'e-': 166, u'H': 18, u'C': 17, u'S': 2, u'N': 2}","InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2",0,"[18, 19]",[4.24],S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,"[0, 1]"
C12768,KEGG,"{u'e-': 170, u'C': 17, u'H': 22, u'O': 1, u'N': 1, u'S': 2}","InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1",0,[22],[],COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,[1]
C12786,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1",0,"[33, 34]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C12796,KEGG,"{u'e-': 468, u'H': 76, u'C': 43, u'O': 16, u'N': 1}","InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",4,"[72, 73, 74, 75, 76]","[13.92, 13.22, 12.66, 7.87]",CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C,"[-3, -2, -1, 0, 1]"
C12798,KEGG,"{u'e-': 122, u'C': 12, u'Cl': 1, u'H': 19, u'O': 1, u'N': 1}","InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H",2,"[17, 18, 19]","[13.9, 9.55]",CC(C)(C)[NH2+]CC(O)c1ccccc1Cl,"[-1, 0, 1]"
C12811,KEGG,"{u'e-': 166, u'H': 32, u'C': 21, u'O': 1}","InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C,[0]
C12814,KEGG,"{u'e-': 166, u'H': 28, u'C': 22, u'N': 1}","InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1",0,[28],[],CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,[1]
C12816,KEGG,"{u'e-': 286, u'H': 42, u'C': 30, u'O': 8}","InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1",2,"[40, 41, 42, 43]","[13.27, 12.22, 0.3]",C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)c2coc(=O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C12819,KEGG,"{u'e-': 114, u'H': 14, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",1,"[13, 14, 15, 16]","[11.59, 4.48, 1.74]",CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C12829,KEGG,"{u'e-': 112, u'C': 6, u'H': 11, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)",0,"[11, 12, 13, 14]","[4.54, 3.56, 2.67]",CC(C)C(Br)C(=O)NC(=O)N,"[0, 1, 2, 3]"
C12831,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'O': 2, u'Cl': 3}","InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H",1,"[1, 2, 3]","[9.97, 6.69]",Oc1c(Cl)cc(Cl)c(Cl)c1[O-],"[-2, -1, 0]"
C12832,KEGG,"{u'e-': 108, u'H': 5, u'C': 6, u'O': 2, u'Cl': 3}","InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1",2,"[3, 4, 5]","[13.77, 12.34]",O[C@H]1[C@@H](O)C(=C(Cl)C=C1Cl)Cl,"[-2, -1, 0]"
C12833,KEGG,"{u'e-': 122, u'H': 1, u'C': 6, u'O': 4, u'Cl': 3}","InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-",0,"[1, 2, 3]","[3.32, 2.57]",[O-]C(=O)/C(=C\C(=C(\Cl)/C(=O)[O-])\Cl)/Cl,"[-2, -1, 0]"
C12834,KEGG,"{u'e-': 104, u'H': 1, u'C': 6, u'O': 4, u'Cl': 2}","InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/b4-3+",0,"[1, 2]",[2.02],[O-]C(=O)/C(=C/1\OC(=O)C(=C1)Cl)/Cl,"[-1, 0]"
C12835,KEGG,"{u'e-': 114, u'H': 2, u'C': 6, u'O': 5, u'Cl': 2}","InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+",1,"[1, 2, 3, 4]","[12.08, 3.13, 1.91]",[O-]C(=O)C(Cl)C(=O)C=C(Cl)C(=O)[O-],"[-3, -2, -1, 0]"
C12836,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 5, u'Cl': 1}","InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)",1,"[4, 5, 6, 7]","[12.33, 3.93, 3.1]",[O-]C(=O)CCC(=O)C(Cl)C(=O)[O-],"[-3, -2, -1, 0]"
C12837,KEGG,"{u'e-': 76, u'H': 7, u'C': 6, u'O': 2, u'Cl': 1}","InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1",1,"[6, 7]",[12.7],O[C@@H]1C=CC=C(Cl)[C@@H]1O,"[-1, 0]"
C12838,KEGG,"{u'e-': 72, u'H': 3, u'C': 6, u'O': 4}","InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-",0,"[3, 4]",[3.06],[O-]C(=O)/C=C/1\OC(=O)C=C1,"[-1, 0]"
C12839,KEGG,"{u'e-': 48, u'H': 11, u'C': 4, u'N': 2}","InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2",1,"[10, 11, 12]","[9.56, 5.18]",C1C[NH2+]CCN1,"[0, 1, 2]"
C12842,KEGG,"{u'e-': 134, u'H': 15, u'C': 11, u'O': 4, u'N': 3}","InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)",0,"[15, 16, 17, 18, 19, 20]","[4.16, 3.52, 2.67, 2.0, 1.15]",CNC(=O)OCc1cccc(COC(=O)NC)n1,"[0, 1, 2, 3, 4, 5]"
C12849,KEGG,"{u'e-': 90, u'H': 5, u'C': 6, u'S': 1, u'O': 4}","InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",1,"[4, 5]",[8.87],Oc1ccc(cc1)S(=O)(=O)[O-],"[-2, -1]"
C12853,KEGG,"{u'e-': 184, u'C': 12, u'Cl': 2, u'H': 15, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1",1,"[14, 15, 16, 17]","[13.63, 2.08, 0.03]",CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl,"[-1, 0, 1, 2]"
C12859,KEGG,"{u'e-': 194, u'H': 32, u'C': 23, u'O': 3}","InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1",1,"[31, 32]",[10.33],CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C,"[-1, 0]"
C12862,KEGG,"{u'e-': 40, u'H': 3, u'C': 2, u'O': 3}","InChI=1S/C2H3O3.2H2N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H2;/q3*-1;+4/p-1",0,"[3, 4]",[3.53],OCC(=O)[O-],"[-1, 0]"
C12864,KEGG,"{u'e-': 188, u'H': 24, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)",0,"[24, 25]",[3.69],CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(cc1)C(=O)[O-])c2,"[-1, 0]"
C12865,KEGG,"{u'e-': 112, u'H': 11, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2",0,"[11, 12]",[3.24],O=C(OCc1ccccc1)c1cnccc1,"[0, 1]"
C12869,KEGG,"{u'e-': 176, u'C': 16, u'H': 26, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1",1,"[25, 26]",[13.61],CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,"[0, 1]"
C12871,KEGG,"{u'e-': 338, u'H': 48, u'C': 37, u'O': 5, u'N': 4}","InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1",0,"[48, 49, 50, 51, 52]","[5.31, 4.38, 3.19, 2.29]",CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1,"[0, 1, 2, 3, 4]"
C12876,KEGG,"{u'e-': 86, u'C': 5, u'H': 8, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)",1,"[7, 8, 9, 10, 11]","[9.76, 5.0, 3.84, 1.32]",CC(S)C(=O)NCC(=O)[O-],"[-2, -1, 0, 1, 2]"
C12886,KEGG,"{u'e-': 176, u'H': 28, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H",1,"[27, 28]",[8.53],CC[NH+](CC)CCOc1ccccc1C(=O)CCc1ccccc1,"[0, 1]"
C12888,KEGG,"{u'e-': 248, u'H': 33, u'C': 25, u'O': 8}","InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",1,"[32, 33, 34]","[12.61, 3.66]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],"[-2, -1, 0]"
C12889,KEGG,"{u'e-': 104, u'H': 20, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)",1,"[19, 20, 21, 22]","[13.78, 5.58, 1.23]",CCCCCCCCCC(=NO)[O-],"[-2, -1, 0, 1]"
C12891,KEGG,"{u'e-': 480, u'H': 78, u'C': 45, u'O': 15, u'N': 2}","InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33?,34-,36?,37?,38-,39-,40-,41?,42+,43+,44?,45-/m1/s1",4,"[74, 75, 76, 77, 78]","[13.19, 12.55, 9.28, 7.88]",CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/C(OC2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(=O)C,"[-2, -1, 0, 1, 2]"
C12893,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C12896,KEGG,"{u'e-': 242, u'H': 40, u'C': 28, u'O': 1, u'N': 4}","InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1-",2,"[38, 39, 40, 41]","[13.08, 9.44, 5.61]",NC(=O)C1(CC[NH+](CCCN2c3ccccc3CCc3ccccc23)CC1)[NH+]1CCCCC1,"[0, 1, 2, 3]"
C12905,KEGG,"{u'e-': 158, u'H': 25, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1",0,[25],[],CCCC[C@@H](O)/C=C(\C)/C=C/C=CC(=O)N1CCCC1=O,[0]
C12915,KEGG,"{u'e-': 206, u'C': 21, u'Cl': 1, u'H': 27, u'O': 2, u'N': 3}","InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1",2,"[25, 26, 27, 28, 29]","[8.7, 7.75, 2.58, 1.29]",CNc1c(Cl)cc(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@@H]2C)c(OC)c1,"[-1, 0, 1, 2, 3]"
C12919,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1",0,[44],[],CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C,[0]
C12933,KEGG,"{u'e-': 280, u'H': 33, u'C': 27, u'O': 8, u'N': 3}","InChI=1S/2C27H33N3O8.2HNO3.3H2O/c2*1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2*2-1(3)4;;;/h2*6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);2*(H,2,3,4);3*1H2/t2*14-,15-,20-,26+,27-;;;;;/m00...../s1",4,"[29, 30, 31, 32, 33, 34, 35, 36, 37]","[12.5, 8.73, 8.01, 7.45, 5.51, 3.65, 1.99, 0.38]",CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)C1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C12935,KEGG,"{u'e-': 90, u'H': 7, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2",0,"[7, 8, 9]","[6.17, 1.13]",OCC(CO)OP(=O)([O-])[O-],"[-2, -1, 0]"
C12937,KEGG,"{u'e-': 258, u'C': 28, u'Cl': 1, u'H': 39, u'O': 1, u'N': 4}","InChI=1S/C28H37ClN4O.2ClH/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H",2,"[37, 38, 39, 40]","[13.08, 9.42, 5.61]",NC(=O)C1(CC[NH+](CCCN2c3ccccc3CCc3c2ccc(Cl)c3)CC1)[NH+]1CCCCC1,"[0, 1, 2, 3]"
C12942,KEGG,{},,0,[0],[],,[0]
C12946,KEGG,"{u'e-': 172, u'H': 28, u'C': 16, u'O': 5, u'N': 1}","InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)",0,"[28, 29, 30, 31]","[6.5, 4.37, 3.68]",CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)[O-],"[-1, 0, 1, 2]"
C12948,KEGG,"{u'e-': 216, u'C': 21, u'H': 28, u'O': 3, u'N': 1, u'S': 2}","InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H",2,"[26, 27, 28]","[10.4, 9.36]",C[NH+]1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c1cccs1)c1cccs1,"[-1, 0, 1]"
C12954,KEGG,"{u'e-': 324, u'H': 45, u'C': 31, u'O': 10, u'N': 2}","InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H",1,"[44, 45, 46]","[9.54, 5.47]",COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,"[0, 1, 2]"
C12958,KEGG,"{u'e-': 118, u'H': 16, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3",0,[16],[],CN(C)C(=O)CN(C(=O)C)c1ccccc1,[0]
C12959,KEGG,"{u'e-': 160, u'H': 27, u'C': 20, u'N': 2}","InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1",1,"[26, 27]",[9.2],C[NH+](C)CCCN1c2ccccc2C(C)(C)c2ccccc12,"[0, 1]"
C12961,KEGG,"{u'e-': 304, u'C': 29, u'F': 1, u'H': 32, u'O': 9, u'S': 1}","InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1",2,"[30, 31, 32]","[13.67, 12.44]",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cc(ccc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C12962,KEGG,"{u'e-': 200, u'H': 25, u'C': 24, u'O': 3, u'N': 1}","InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3",1,"[24, 25]",[10.62],CC(=CC1C(C(=O)OC(C#N)c2cc(Oc3ccccc3)ccc2)C1(C)C)C,"[-1, 0]"
C12967,KEGG,"{u'e-': 394, u'H': 76, u'C': 49, u'O': 3}","InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1",0,[76],[],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)C=C(C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)c2C,[0]
C12978,KEGG,"{u'e-': 218, u'H': 48, u'C': 27, u'O': 1}","InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C12979,KEGG,"{u'e-': 192, u'C': 16, u'H': 19, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",2,"[17, 18, 19, 20, 21]","[12.77, 8.77, 3.7, 2.85]",COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])C1=CCC=CC1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C12981,KEGG,"{u'e-': 294, u'H': 53, u'C': 35, u'O': 3, u'N': 1}","InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1",0,"[53, 54]",[3.21],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)c1cnccc1)c2C,"[0, 1]"
C12986,KEGG,"{u'e-': 108, u'H': 11, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1",0,"[11, 12, 13, 14, 15]","[6.01, 4.37, 3.57, 1.2]",CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C12987,KEGG,"{u'e-': 148, u'C': 8, u'H': 11, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1",0,"[11, 12, 13, 14, 15, 16]","[6.59, 5.7, 3.7, 1.48, 0.87]",CC(=O)N[C@@H](CCCC(=O)OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C12988,KEGG,"{u'e-': 100, u'H': 12, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1",0,"[12, 13, 14, 15]","[6.04, 3.88, 1.36]",CC(=O)N[C@@H](CCCC=O)C(=O)[O-],"[-1, 0, 1, 2]"
C12989,KEGG,"{u'e-': 102, u'H': 17, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H17NO3/c1-7(11)6-8(9(12)13)4-2-3-5-10/h8H,2-6,10H2,1H3,(H,12,13)/t8-/m1/s1",1,"[16, 17, 18]","[10.01, 4.39]",CC(=O)C[C@@H](CCCC[NH3+])C(=O)[O-],"[-1, 0, 1]"
C12995,KEGG,"{u'e-': 130, u'H': 30, u'C': 14, u'O': 2}","InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",0,[30],[],CCCCCCCCCCCCOCCO,[0]
C13008,KEGG,"{u'e-': 92, u'H': 10, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",1,"[9, 10]",[13.45],CC1=NN(C(=O)C1)c1ccccc1,"[-1, 0]"
C13014,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",0,"[9, 10]",[4.75],[O-]C(=O)Cc1cccc2ccccc12,"[-1, 0]"
C13016,KEGG,"{u'e-': 240, u'C': 12, u'H': 12, u'O': 10, u'N': 6, u'S': 2}","InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1",2,"[10, 11, 12, 13, 14, 15]","[11.66, 8.25, 6.82, 3.42, 2.71]",NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C13024,KEGG,"{u'e-': 348, u'C': 28, u'H': 24, u'O': 10, u'N': 6, u'S': 2}","InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-1/t19-,20-,26-;/m1./s1",3,"[21, 22, 23, 24, 25, 26, 27, 28]","[12.87, 11.92, 8.47, 3.77, 3.19, 2.54, 1.63]",[O-]C(=O)c1nc(c[nH]1)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]1ccc(CCS(=O)(=O)[O-])cc1)c1ccccc1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13031,KEGG,"{u'e-': 274, u'C': 23, u'Cl': 2, u'H': 30, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1",0,"[30, 31, 32]","[6.88, 1.86]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC(=O)N(CCCl)CCCl)c4)[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],"[-2, -1, 0]"
C13034,KEGG,"{u'e-': 98, u'C': 3, u'H': 6, u'O': 4, u'N': 1, u'Br': 1}","InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2",2,"[4, 5, 6]","[13.65, 12.94]",OCC(Br)(CO)N(=O)=O,"[-2, -1, 0]"
C13037,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C,[0]
C13038,KEGG,"{u'e-': 144, u'C': 14, u'F': 3, u'H': 9, u'O': 2, u'N': 1}","InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",0,"[9, 10]",[3.88],[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,"[-1, 0]"
C13044,KEGG,"{u'e-': 260, u'H': 50, u'C': 27, u'O': 6}","InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",0,[50],[],CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,[0]
C13048,KEGG,"{u'e-': 136, u'C': 10, u'H': 14, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",0,[14],[],CCOP(=O)(CC)Oc1ccc(cc1)N(=O)=O,[0]
C13050,KEGG,"{u'e-': 280, u'C': 15, u'H': 19, u'O': 13, u'N': 5, u'P': 2}","InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",3,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.73, 12.78, 12.2, 3.45, 2.83, 1.83, 0.05]",O[C@@H]1[C@H]2COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(ncn4[C@H](O2)[C@@H]1O)c3=N,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13051,KEGG,"{u'e-': 384, u'C': 21, u'H': 23, u'O': 18, u'N': 6, u'P': 3}","InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1",0,"[23, 24, 25, 26, 27, 28, 29]","[5.79, 4.92, 3.38, 2.69, 1.83, 0.65]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]4cccc(c4)C(=O)[O-])[C@@H](O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-4, -3, -2, -1, 0, 1, 2]"
C13055,KEGG,"{u'e-': 242, u'H': 24, u'C': 22, u'O': 9, u'N': 2}","InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1",5,"[19, 20, 21, 22, 23, 24, 25]","[13.62, 12.39, 8.67, 7.85, 7.11, 1.56]",CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C13058,KEGG,"{u'e-': 70, u'H': 6, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1",1,"[5, 6, 7, 8]","[9.61, 5.11, 1.7]",[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C13061,KEGG,"{u'e-': 154, u'C': 12, u'H': 12, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",0,"[12, 13, 14, 15, 16]","[6.04, 4.53, 0.78, 0.15]",CC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1noc(C)c1,"[-1, 0, 1, 2, 3]"
C13072,KEGG,"{u'e-': 226, u'C': 18, u'H': 13, u'O': 8, u'N': 1, u'S': 2}","InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2",0,"[13, 14]",[4.08],[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS(=O)(=O)[O-])cc1)c1ccccn1,"[-2, -1]"
C13074,KEGG,{},,0,[0],[],,[0]
C13077,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1",0,[32],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]12C,[0]
C13085,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1",2,"[7, 8, 9, 10]","[13.07, 12.26, 3.24]",O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C13086,KEGG,"{u'e-': 166, u'H': 8, u'C': 6, u'Ge': 2, u'O': 7}","InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",0,"[8, 9, 10]","[3.51, 2.77]",[O-]C(=O)CC[Ge](=O)O[Ge](=O)CCC(=O)[O-],"[-2, -1, 0]"
C13089,KEGG,"{u'e-': 268, u'C': 20, u'H': 25, u'O': 7, u'N': 5, u'S': 2}","InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1",2,"[23, 24, 25, 26, 27]","[11.62, 9.16, 6.82, 3.22]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C)c1csc(N)n1,"[-2, -1, 0, 1, 2]"
C13101,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3",2,"[20, 21, 22]","[10.53, 9.93]",CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C13102,KEGG,"{u'e-': 34, u'H': 3, u'O': 3, u'N': 1}",InChI=1S/Bi.H2NO3.2NO3/c;3*2-1(3)4/h;1-2H;;/q+3;3*-1,0,[3],[],ON(O)O,[0]
C13103,KEGG,"{u'e-': 380, u'H': 60, u'C': 35, u'O': 13, u'N': 1}","InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27?,28-,29-,30-,31?,32+,33+,34?,35-/m1/s1",4,"[56, 57, 58, 59, 60]","[13.88, 13.12, 12.53, 7.9]",CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C,"[-3, -2, -1, 0, 1]"
C13104,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/2C7H7NO3.Al.Ca.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;;2*1H2/q;;+3;+2;;/p-5",1,"[5, 6, 7, 8]","[13.22, 3.68, 2.19]",Nc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C13106,KEGG,"{u'e-': 224, u'H': 28, u'C': 16, u'O': 8, u'N': 5}","InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3",1,"[27, 28, 29, 30, 31, 32, 33, 34, 35]","[9.57, 6.62, 6.02, 4.44, 3.95, 3.48, 2.98, 0.93]",CNC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C13109,KEGG,"{u'e-': 164, u'H': 26, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1",0,[26],[],C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1,[1]
C13110,KEGG,"{u'e-': 200, u'C': 18, u'H': 21, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1",0,"[21, 22, 23]","[3.81, 3.14]",CCC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-],"[-1, 0, 1]"
C13112,KEGG,"{u'e-': 118, u'H': 11, u'C': 9, u'O': 4, u'N': 3}","InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1",1,"[10, 11, 12]","[12.98, 2.38]",OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O,"[-1, 0, 1]"
C13127,KEGG,"{u'e-': 132, u'C': 10, u'H': 8, u'O': 1, u'N': 3, u'Br': 1}","InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)",0,[8],[],Nc1nc(=O)c(Br)c([nH]1)c1ccccc1,[0]
C13129,KEGG,"{u'e-': 312, u'C': 25, u'H': 31, u'O': 9, u'N': 4, u'S': 2}","InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1",1,"[30, 31, 32]","[8.63, 2.83]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C,"[0, 1, 2]"
C13138,KEGG,"{u'e-': 120, u'H': 17, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3",0,"[17, 18]",[3.24],CCCCOCCOC(=O)c1cnccc1,"[0, 1]"
C13140,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca.O/q+2;-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ca+2],"[2, 3, 4, 5, 6]"
C13142,KEGG,"{u'e-': 236, u'C': 17, u'H': 18, u'O': 6, u'N': 5, u'S': 2}","InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1",2,"[16, 17, 18, 19, 20, 21]","[11.82, 9.16, 6.82, 3.74, 3.01]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])[C@@H]1CCCO1)c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C13143,KEGG,"{u'e-': 270, u'C': 19, u'H': 16, u'O': 7, u'N': 5, u'S': 3}","InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1",2,"[14, 15, 16, 17, 18, 19]","[11.83, 9.16, 6.82, 3.47, 2.83]",CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSC(=O)c1ccco1)c1csc(N)n1,"[-3, -2, -1, 0, 1, 2]"
C13144,KEGG,"{u'e-': 120, u'H': 12, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;",0,"[12, 13, 14]","[6.75, 4.21]",[O-]C(=O)C=Cc1ccc(Cn2cc[nH+]c2)cc1,"[0, 1, 2]"
C13154,KEGG,"{u'e-': 218, u'H': 33, u'C': 24, u'O': 5}","InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1",0,"[33, 34]",[4.35],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O,"[-1, 0]"
C13156,KEGG,{},,0,[0],[],,[0]
C13167,KEGG,"{u'e-': 310, u'H': 44, u'C': 32, u'O': 5, u'N': 5}","InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31?,32+;/m1./s1",2,"[42, 43, 44, 45]","[9.75, 8.68, 4.84]",CC(C)C[C@@H]1N2C(=O)C(NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)[NH+](C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C,"[-1, 0, 1, 2]"
C13168,KEGG,"{u'e-': 326, u'H': 42, u'C': 35, u'O': 5, u'N': 5}","InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34?,35+;/m1./s1",2,"[40, 41, 42, 43]","[9.75, 8.68, 4.75]",CC(C)C1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)[NH+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"[-1, 0, 1, 2]"
C13173,KEGG,"{u'e-': 456, u'H': 77, u'C': 41, u'O': 15, u'N': 2}","InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",4,"[73, 74, 75, 76, 77, 78]","[13.36, 12.93, 12.45, 9.08, 2.29]",CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O,"[-3, -2, -1, 0, 1, 2]"
C13179,KEGG,"{u'e-': 192, u'C': 17, u'F': 3, u'H': 17, u'O': 3, u'N': 3}","InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)",0,"[17, 18, 19]","[6.06, 5.44]",CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(=O)[O-],"[-1, 0, 1]"
C13182,KEGG,"{u'e-': 218, u'H': 28, u'C': 23, u'O': 4, u'N': 3}","InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H/t16-,18?;",1,"[27, 28]",[12.22],NC(=[NH2+])NC[C@H]1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1,"[0, 1]"
C13183,KEGG,"{u'e-': 602, u'H': 70, u'C': 42, u'O': 35}","InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34?,35?,36-,37-,38-,39-,40?,41-,42?/m1/s1",8,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[13.97, 13.16, 12.82, 12.57, 12.36, 12.13, 11.88, 11.51]",OC[C@H]1OC2OC3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)OC(OC1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C13189,KEGG,"{u'e-': 36, u'Br': 1}",InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2,0,[0],[],[Br-],[-1]
C13192,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C13194,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C13197,KEGG,"{u'e-': 50, u'H': 1, u'O': 4, u'P': 1}","InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2",1,"[0, 1, 2, 3]","[12.9, 6.95, 1.8]",OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C13198,KEGG,"{u'e-': 36, u'Br': 1}",InChI=1S/BrH.K/h1H;/q;+1/p-1,0,[0],[],[Br-],[-1]
C13199,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C13202,KEGG,"{u'e-': 262, u'H': 52, u'C': 31, u'O': 3}","InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1",0,[52],[],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(OC(=O)C)c2C,[0]
C13229,KEGG,"{u'e-': 164, u'C': 13, u'H': 16, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1",0,[16],[],CN(CS(=O)(=O)[O-])c1c(C)n(C)n(c1=O)c1ccccc1,[-1]
C13235,KEGG,"{u'e-': 156, u'H': 23, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H",3,"[20, 21, 22, 23, 24]","[12.89, 10.0, 8.55, 1.55]",CCC([NH2+]C(C)C)C(O)c1c2ccc(=O)[nH]c2c(O)cc1,"[-2, -1, 0, 1, 2]"
C13240,KEGG,"{u'e-': 42, u'H': 10, u'C': 4, u'O': 1}","InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",0,[10],[],CCOCC,[0]
C13244,KEGG,"{u'e-': 100, u'H': 12, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",0,"[12, 13]",[0.37],Cn1n(c(=O)cc1C)c1ccccc1,"[0, 1]"
C13249,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3",1,"[4, 5, 6, 7, 8]","[13.92, 5.39, 4.67, 3.05]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C13254,KEGG,"{u'e-': 148, u'H': 21, u'C': 19, u'N': 2}","InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)",1,"[20, 21]",[7.49],C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1,"[0, 1]"
C13269,KEGG,"{u'e-': 260, u'C': 21, u'H': 27, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1",2,"[25, 26, 27, 28, 29, 30, 31, 32]","[9.91, 9.29, 6.51, 4.1, 3.56, 3.08, 2.53]",CNC(=O)C[C@@H]([NH3+])C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-])c1ccc(O)cc1,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C13273,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-",0,[34],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C,[0]
C13280,KEGG,"{u'e-': 110, u'H': 9, u'C': 8, u'O': 4, u'N': 3}","InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)",0,"[9, 10, 11, 12]","[6.89, 3.91, 2.44]",O=C(NCCON(=O)=O)c1cnccc1,"[0, 1, 2, 3]"
C13297,KEGG,"{u'e-': 184, u'H': 38, u'C': 23, u'O': 1}","InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+",0,[38],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C,[0]
C13299,KEGG,"{u'e-': 364, u'H': 58, u'C': 35, u'O': 12}","InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1",2,"[56, 57, 58]","[13.61, 12.89]",CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)/C(=C/C=C/C=C/C=C/C=C/[C@H](O)[C@@H](C)OC1=O)/C,"[-2, -1, 0]"
C13301,KEGG,"{u'e-': 662, u'H': 86, u'C': 60, u'O': 13, u'N': 16}","InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1",1,"[85, 86, 87, 88, 89, 90, 91, 92, 93]","[11.9, 4.8, 4.37, 4.05, 3.76, 3.46, 3.14, 2.71]",CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)[NH+]=C([O-])[C@H](CC(C)C)[NH+]=C([O-])[C@@H](COC(C)(C)C)[NH+]=C([O-])[C@H](Cc1ccc(O)cc1)[NH+]=C([O-])[C@H](CO)[NH+]=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=N1)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C13309,KEGG,"{u'e-': 240, u'H': 44, u'C': 30, u'O': 2}","InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+",1,"[43, 44]",[12.48],CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C,"[-1, 0]"
C13310,KEGG,"{u'e-': 150, u'C': 12, u'H': 14, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1",0,"[14, 15]",[4.16],C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)[O-])[C@H]1CCCO1,"[-1, 0]"
C13311,KEGG,"{u'e-': 106, u'H': 16, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1",0,"[16, 17, 18]","[5.92, 2.01]",O=C([C@H]1CCC(=O)N1)N1CCCCC1,"[0, 1, 2]"
C13326,KEGG,"{u'e-': 170, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1",0,"[24, 25]",[4.62],[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,"[-1, 0]"
C13334,KEGG,"{u'e-': 222, u'C': 25, u'F': 1, u'H': 23, u'O': 4, u'N': 1}","InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1",0,"[23, 24, 25]","[4.86, 4.13]",O[C@H](C[C@H](O)C=Cc1c(c2ccc(F)cc2)c2ccccc2nc1C1CC1)CC(=O)[O-],"[-1, 0, 1]"
C13342,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",1,"[9, 10]",[7.78],CCC(=O)c1ccc(O)cc1,"[-1, 0]"
C13355,KEGG,"{u'e-': 116, u'H': 13, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3",0,[13],[],COc1ccc(cc1)C(=O)N1CCCC1=O,[0]
C13358,KEGG,"{u'e-': 264, u'H': 40, u'C': 28, u'O': 7}","InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1",0,[40],[],CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC,[0]
C13373,KEGG,{},,0,[0],[],,[0]
C13376,KEGG,"{u'e-': 318, u'C': 25, u'H': 23, u'O': 7, u'N': 8, u'S': 2}","InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.52, 12.73, 9.5, 4.6, 3.51, 2.83, 0.04]",Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](NC(=O)c1c[nH]c(C)cc1=O)c1ccc(O)cc1)C2=O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C13377,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2,0,[0],[],[Cl-],[-1]
C13378,KEGG,"{u'e-': 252, u'C': 14, u'H': 21, u'O': 9, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)",2,"[19, 20, 21, 22, 23, 24, 25, 26, 27]","[12.43, 7.51, 6.67, 5.24, 3.63, 3.02, 1.8, 0.58]",CC1=C(CCOP(=O)([O-])OP(=O)(O)[O-])SC(C(O)C=O)N1Cc1cnc(C)[nH+]c1N,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C13383,KEGG,"{u'I': 3, u'H': 1, u'C': 1, u'e-': 166}",InChI=1S/CHI3/c2-1(3)4/h1H,0,[1],[],IC(I)I,[0]
C13391,KEGG,"{u'e-': 10, u'Al': 1}",InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3,1,"[-1, 0, 1, 2, 3]","[9.42, 4.58, 4.49, 4.07]",[Al+3],"[2, 3, 4, 5, 6]"
C13392,KEGG,"{u'e-': 68, u'H': 8, u'C': 10}",InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,0,[8],[],c1cc2cccccc2c1,[0]
C13400,KEGG,"{u'e-': 94, u'H': 7, u'C': 9, u'O': 4}","InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-5",0,"[7, 8]",[3.41],CC(=O)Oc1ccccc1C(=O)[O-],"[-1, 0]"
C13403,KEGG,"{u'e-': 102, u'H': 10, u'C': 8, u'O': 2, u'N': 4}","InChI=1S/C8H10N4O2.C7H6O2.Na.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;;/h4H,1-3H3;1-5H,(H,8,9);;1H2/q;;+1;/p-1",0,[10],[],Cn1cnc2c1c(=O)n(C)c(=O)n2C,[0]
C13409,KEGG,{},,0,[0],[],,[0]
C13410,KEGG,"{u'e-': 188, u'C': 15, u'F': 4, u'H': 12, u'Cl': 2, u'O': 2}","InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1",0,[12],[],CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,[0]
C13414,KEGG,"{u'e-': 148, u'H': 17, u'C': 15, u'S': 1, u'O': 3}","InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1",0,[17],[],CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-],[-1]
C13415,KEGG,"{u'e-': 82, u'H': 11, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3",0,[11],[],CCCCOC(=O)C(=C)C#N,[0]
C13416,KEGG,"{u'e-': 184, u'H': 19, u'C': 18, u'S': 1, u'O': 5}","InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1",0,[19],[],C[C@]12CC[C@H]3C(=CCc4c3ccc(OS(=O)(=O)[O-])c4)[C@@H]1CCC2=O,[-1]
C13422,KEGG,"{u'e-': 250, u'H': 40, u'C': 27, u'O': 6}","InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1",1,"[39, 40]",[12.61],CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C13424,KEGG,"{u'e-': 204, u'H': 33, u'C': 25, u'O': 1, u'N': 2}","InChI=1S/C25H32N2O.C4H4O4/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21;5-3(6)1-2-4(7)8/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+",1,"[32, 33, 34]","[8.74, 4.32]",O=C(CCC1CC[NH+](Cc2ccccc2)CC1)c1cc2c(CCCCN2)cc1,"[0, 1, 2]"
C13425,KEGG,"{u'e-': 300, u'H': 53, u'C': 37, u'O': 3}","InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+",1,"[52, 53, 54]","[9.48, 4.35]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(O)ccc(c1)C(=O)[O-])/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C13426,KEGG,"{u'I': 1, u'H': 34, u'C': 22, u'e-': 236, u'O': 2}","InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4",0,"[34, 35]",[5.0],CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)[O-],"[-1, 0]"
C13427,KEGG,"{u'e-': 66, u'C': 5, u'H': 5, u'O': 1, u'N': 1, u'S': 1}",InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2,1,"[4, 5]",[8.24],On1ccccc1=S,"[-1, 0]"
C13429,KEGG,"{u'e-': 280, u'C': 11, u'I': 3, u'H': 8, u'O': 4, u'N': 2}","InChI=1S/2C11H9I3N2O4.C7H17NO5.Na/c2*1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3;/q;;;+1/p-1/t;;4-,5+,6+,7+;/m..0./s1",0,"[8, 9, 10, 11]","[4.88, 4.2, 3.36]",CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(NC(=O)C)c1I,"[-1, 0, 1, 2]"
C13431,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,[0]
C13433,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,[0]
C13440,KEGG,"{u'e-': 212, u'C': 18, u'H': 19, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1",2,"[17, 18, 19, 20, 21]","[12.82, 8.63, 3.73, 2.7]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H]([NH3+])c1ccccc1)C2=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C13441,KEGG,"{u'e-': 252, u'H': 37, u'C': 26, u'O': 5, u'N': 3}","InChI=1S/C26H35N3O5.2ClH/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3;;/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3;2*1H/t15-,17-,19-,22+;;/m0../s1",2,"[35, 36, 37]","[8.48, 7.52]",COc1c(OC)cc2c([nH]c3c2CC[NH+]2C[C@H]4[C@H](C)OC=C([C@H]4C[C@H]32)C(=O)OCC[NH+](C)C)c1,"[0, 1, 2]"
C13444,KEGG,"{u'e-': 202, u'H': 28, u'C': 25, u'O': 3}","InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC(=O)c3ccccc3)c4)[C@@H]1CC[C@@H]2O,[0]
C13450,KEGG,"{u'e-': 590, u'H': 84, u'C': 58, u'O': 18, u'N': 2}","InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46-,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1",5,"[79, 80, 81, 82, 83, 84, 85, 86]","[13.68, 12.75, 11.84, 10.15, 9.07, 3.67, 2.86]",CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C1C)O2)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13451,KEGG,"{u'e-': 590, u'H': 84, u'C': 58, u'O': 18, u'N': 2}","InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46-,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1",5,"[79, 80, 81, 82, 83, 84, 85, 86]","[13.68, 12.75, 11.83, 9.86, 9.03, 3.67, 2.86]",CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C1C)O2)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13452,KEGG,"{u'e-': 876, u'H': 52, u'C': 76, u'O': 46}","InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2",8,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[10.25, 9.86, 9.56, 9.28, 8.95, 8.46, 8.06, 7.61]",Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C13453,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1",0,[22],[],CC(=CC=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,[0]
C13454,KEGG,"{u'e-': 144, u'H': 21, u'C': 15, u'O': 4}","InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,14+,15-/m0/s1",0,"[21, 22]",[4.7],CC(=CC(=O)[O-])/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C,"[-1, 0]"
C13455,KEGG,"{u'e-': 134, u'H': 20, u'C': 15, u'O': 3}","InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1",1,"[19, 20]",[13.4],CC(=CC=O)C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C13456,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1",1,"[21, 22]",[13.4],C/C(=C/CO)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-1, 0]"
C13478,KEGG,"{u'e-': 180, u'C': 14, u'Cl': 2, u'H': 9, u'N': 3, u'S': 2}","InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1",0,"[9, 10]",[6.34],Clc1cc(Cl)c(cc1)[C@@H]1CS/C(=C(/C#N)\n2ccnc2)/S1,"[0, 1]"
C13482,KEGG,"{u'e-': 90, u'C': 4, u'H': 11, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)",1,"[10, 11, 12, 13]","[9.11, 6.54, 1.51]",C[NH+](C)CCOP(=O)([O-])[O-],"[-2, -1, 0, 1]"
C13487,KEGG,"{u'e-': 188, u'H': 20, u'C': 18, u'O': 3, u'F': 4}","InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+",0,[20],[],COCc1c(F)c(F)c(COC(=O)C2C(/C=C/C)C2(C)C)c(F)c1F,[0]
C13493,KEGG,"{u'e-': 322, u'H': 62, u'C': 30, u'O': 10}","InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3",0,[62],[],CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,[0]
C13494,KEGG,"{u'e-': 222, u'C': 21, u'F': 1, u'H': 25, u'Cl': 1, u'O': 3, u'N': 3}","InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2",1,"[24, 25, 26, 27, 28]","[7.91, 6.34, 3.2, 1.08]",CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,"[-1, 0, 1, 2, 3]"
C13500,KEGG,{},,0,[0],[],,[0]
C13503,KEGG,"{u'e-': 386, u'H': 30, u'C': 40, u'O': 6, u'N': 10}","InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2",0,[30],[],COc1c(ccc(c1)c1cc(OC)c(cc1)[n+]1nc(nn1c1ccc(cc1)N(=O)=O)c1ccccc1)[n+]1nc(nn1c1ccc(cc1)N(=O)=O)c1ccccc1,[2]
C13505,KEGG,"{u'e-': 276, u'C': 22, u'H': 19, u'O': 8, u'N': 4, u'S': 2}","InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1",2,"[17, 18, 19, 20, 21, 22]","[12.82, 7.01, 5.39, 3.25, 2.56]",NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c2ccccc2)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1,"[-3, -2, -1, 0, 1, 2]"
C13508,KEGG,{},,0,[0],[],,[0]
C13511,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C13515,KEGG,{},,0,[0],[],,[0]
C13522,KEGG,"{u'e-': 150, u'H': 12, u'C': 6, u'O': 4, u'Br': 2}","InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1",2,"[10, 11, 12]","[13.43, 12.63]",O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr,"[-2, -1, 0]"
C13523,KEGG,{},,0,[0],[],,[0]
C13524,KEGG,"{u'e-': 198, u'C': 20, u'Cl': 1, u'H': 25, u'N': 3, u'S': 1}","InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)",1,"[24, 25, 26]","[8.39, 2.8]",C[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1,"[0, 1, 2]"
C13526,KEGG,"{u'e-': 450, u'H': 36, u'C': 42, u'O': 20}","InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.29, 12.58, 12.03, 10.26, 8.98, 8.38, 3.83, 3.23]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(cc2O)C(=O)[O-])[C@H]3[C@@H]2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3)C(=O)c3c2cc(cc3O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C13534,KEGG,"{u'e-': 118, u'H': 16, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H",1,"[15, 16]",[7.13],COc1c2C[NH+](C)CCc2cc2c1OCO2,"[0, 1]"
C13540,KEGG,"{u'e-': 214, u'C': 21, u'Cl': 1, u'H': 27, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-",1,"[26, 27, 28]","[8.21, 2.68]",OCC[NH+]1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1,"[0, 1, 2]"
C13542,KEGG,"{u'e-': 184, u'H': 24, u'C': 12, u'O': 11}","InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11?,12?;;/m0../s1",4,"[20, 21, 22, 23, 24]","[13.6, 13.16, 12.71, 12.1]",OC[C@H](O)[C@@H](O)C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,"[-4, -3, -2, -1, 0]"
C13546,KEGG,"{u'e-': 130, u'H': 10, u'C': 14, u'O': 1, u'N': 4}","InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H",1,"[9, 10, 11]","[10.06, 6.56]",Cc1c(cc(C#N)c(=O)[nH]1)c1cn2ccnc2cc1,"[-1, 0, 1]"
C13547,KEGG,"{u'I': 1, u'H': 45, u'C': 27, u'e-': 268, u'O': 1}","InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4",0,[45],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C,[0]
C13548,KEGG,"{u'e-': 516, u'H': 60, u'C': 36, u'O': 30}","InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1",7,"[53, 54, 55, 56, 57, 58, 59, 60]","[13.68, 13.05, 12.72, 12.46, 12.21, 11.94, 11.56]",OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C13550,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C13553,KEGG,{},,0,[0],[],,[0]
C13554,KEGG,"{u'e-': 314, u'H': 50, u'C': 36, u'O': 6}","InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1",1,"[49, 50]",[12.61],CC(=CCC/C(=C\CC/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)/C)/C)C,"[-1, 0]"
C13556,KEGG,"{u'e-': 50, u'H': 1, u'O': 4, u'P': 1}","InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2",1,"[0, 1, 2, 3]","[12.9, 6.95, 1.8]",OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C13558,KEGG,"{u'e-': 50, u'H': 1, u'O': 4, u'P': 1}","InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2",1,"[0, 1, 2, 3]","[12.9, 6.95, 1.8]",OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C13563,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/ClH.Na/h1H;/q;+1/p-1,0,[0],[],[Cl-],[-1]
C13569,KEGG,"{u'e-': 632, u'H': 82, u'C': 57, u'O': 26}","InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37?,38?,39+,40+,41?,42+,46+,47-,48-,52+,53+,54+,55?,56+,57+/m1/s1",6,"[76, 77, 78, 79, 80, 81, 82]","[13.76, 13.34, 12.9, 12.24, 9.23, 7.84]",CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4CC(OC5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O,"[-6, -5, -4, -3, -2, -1, 0]"
C13587,KEGG,"{u'e-': 984, u'C': 88, u'Cl': 2, u'H': 96, u'O': 33, u'N': 9}","InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/b8-7+/t48-,57-,58-,59-,62-,63-,64+,65-,66?,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77?,86?,87+,88+/m1/s1",0,"[96, 97, 98, 99, 100, 101, 102, 103, 104]","[5.12, 4.1, 3.68, 3.35, 3.03, 2.71, 2.36, 1.9]",CCCCC/C=C/CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(C[C@H]4NC(=O)[C@H]([NH3+])c5cc(Oc6cc(cc(O)c6)[C@H](NC4=O)C(=O)N[C@@H]4c(cc1Oc1c(Cl)cc(cc1)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=[OH+])C)[C@@H]1NC(=O)[C@H](NC4=O)c4cc(c(O)cc4)c4c(cc(O)cc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(NC1=O)C(=O)[O-])c2)c(O)cc5)cc3,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C13588,KEGG,"{u'e-': 986, u'C': 88, u'Cl': 2, u'H': 98, u'O': 33, u'N': 9}","InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66?,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77?,86?,87+,88+/m1/s1",0,"[98, 99, 100, 101, 102, 103, 104, 105, 106]","[5.19, 4.1, 3.68, 3.35, 3.03, 2.71, 2.36, 1.9]",CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(C[C@H]4NC(=O)[C@H]([NH3+])c5cc(Oc6cc(cc(O)c6)[C@H](NC4=O)C(=O)N[C@@H]4c(cc1Oc1c(Cl)cc(cc1)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=[OH+])C)[C@@H]1NC(=O)[C@H](NC4=O)c4cc(c(O)cc4)c4c(cc(O)cc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(NC1=O)C(=O)[O-])c2)c(O)cc5)cc3,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C13591,KEGG,"{u'e-': 168, u'H': 28, u'C': 17, u'O': 4, u'N': 1}","InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H",1,"[27, 28]",[9.67],CC(C)[NH2+]CC(O)COc1c(C)c(C)c(OC(=O)C)c(C)c1,"[0, 1]"
C13594,KEGG,"{u'e-': 98, u'H': 9, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;4-2-1-3(5)6/h1-6H,11H2,(H,13,14);4H,1-2H2,(H,5,6)",1,"[8, 9, 10, 11]","[12.19, 4.84, 1.91]",Nc1cc(c[nH]c1=O)c1ccncc1,"[-1, 0, 1, 2]"
C13595,KEGG,"{u'e-': 110, u'H': 9, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)",1,"[8, 9, 10]","[10.08, 4.84]",Cc1c(cc(C#N)c(=O)[nH]1)c1ccncc1,"[-1, 0, 1]"
C13610,KEGG,"{u'e-': 994, u'C': 89, u'Cl': 2, u'H': 100, u'O': 33, u'N': 9}","InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67?,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78?,87?,88+,89+/m1/s1",0,"[100, 101, 102, 103, 104, 105, 106, 107, 108]","[5.23, 4.11, 3.68, 3.35, 3.03, 2.71, 2.36, 1.9]",CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(C[C@H]4NC(=O)[C@H]([NH3+])c5cc(Oc6cc(cc(O)c6)[C@H](NC4=O)C(=O)N[C@@H]4c(cc1Oc1c(Cl)cc(cc1)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=[OH+])C)[C@@H]1NC(=O)[C@H](NC4=O)c4cc(c(O)cc4)c4c(cc(O)cc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(NC1=O)C(=O)[O-])c2)c(O)cc5)cc3,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C13612,KEGG,"{u'e-': 994, u'C': 89, u'Cl': 2, u'H': 100, u'O': 33, u'N': 9}","InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67?,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78?,87?,88+,89+/m1/s1",0,"[100, 101, 102, 103, 104, 105, 106, 107, 108]","[5.16, 4.1, 3.68, 3.35, 3.03, 2.71, 2.36, 1.9]",CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3c(Cl)cc(C[C@H]4NC(=O)[C@H]([NH3+])c5cc(Oc6cc(cc(O)c6)[C@H](NC4=O)C(=O)N[C@@H]4c(cc1Oc1c(Cl)cc(cc1)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=[OH+])C)[C@@H]1NC(=O)[C@H](NC4=O)c4cc(c(O)cc4)c4c(cc(O)cc4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(NC1=O)C(=O)[O-])c2)c(O)cc5)cc3,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C13613,KEGG,"{u'e-': 814, u'C': 72, u'Cl': 2, u'H': 68, u'O': 28, u'N': 8}","InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54?,55-,56+,58-,59-,60-,61+,62+,63?,71?,72+/m1/s1",0,"[68, 69, 70, 71, 72, 73, 74, 75, 76]","[5.35, 4.12, 3.69, 3.36, 3.04, 2.72, 2.37, 1.9]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5cc(Cl)c(Oc6c(O)c(Oc7c(Cl)cc1cc7)cc3c6)cc5)NC(=O)[C@H]([NH3+])c1cc(Oc3cc4cc(O)c3)c(O)cc1)c1cc(c(O)cc1)c1c(cc(O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(NC2=O)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C13619,KEGG,"{u'e-': 30, u'As': 1}",InChI=1S/2As.3O/q2*+3;3*-2,0,[0],[],[As+3],[3]
C13620,KEGG,"{u'e-': 258, u'H': 11, u'C': 15, u'O': 2, u'Br': 4}","InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",1,"[10, 11, 12]","[7.18, 6.57]",CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1,"[-2, -1, 0]"
C13621,KEGG,"{u'e-': 224, u'H': 12, u'C': 15, u'O': 2, u'Br': 3}","InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3",1,"[11, 12, 13]","[8.25, 6.86]",CC(C)(c1cc(Br)c(O)cc1)c1cc(Br)c([O-])c(Br)c1,"[-2, -1, 0]"
C13622,KEGG,"{u'e-': 190, u'H': 14, u'C': 15, u'O': 2, u'Br': 2}","InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3",2,"[12, 13, 14]","[8.54, 7.93]",CC(C)(c1cc(Br)c(O)cc1)c1cc(Br)c(O)cc1,"[-2, -1, 0]"
C13623,KEGG,"{u'e-': 156, u'H': 15, u'C': 15, u'O': 2, u'Br': 1}","InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3",2,"[13, 14, 15]","[10.09, 8.23]",CC(C)(c1ccc(O)cc1)c1cc(Br)c(O)cc1,"[-2, -1, 0]"
C13624,KEGG,"{u'e-': 122, u'H': 16, u'C': 15, u'O': 2}","InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",2,"[14, 15, 16]","[10.39, 9.78]",CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C13625,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3",2,"[18, 19, 20]","[10.29, 9.43]",CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C13626,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3",3,"[13, 14, 15, 16]","[12.79, 10.16, 9.28]",CC(C)(c1ccc(O)cc1)c1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C13628,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3",1,"[13, 14]",[9.49],CC(C)(c1ccc(O)cc1)C1=CC(=O)C(=O)C=C1,"[-1, 0]"
C13629,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3",2,"[14, 15, 16]","[10.24, 9.39]",CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C13630,KEGG,"{u'e-': 126, u'H': 11, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3",0,[11],[],CCOc1cc2c(cc1)nc1ccc(=O)cc1o2,[0]
C13631,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3",2,"[14, 15, 16]","[10.29, 9.68]",CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C13632,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+",2,"[12, 13, 14]","[9.77, 9.17]",C/C(=C\c1ccc(O)cc1)/c1ccc(O)cc1,"[-2, -1, 0]"
C13633,KEGG,"{u'e-': 136, u'H': 13, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)",2,"[11, 12, 13, 14]","[9.8, 9.2, 3.81]",CC(C(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C13634,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2",3,"[13, 14, 15, 16]","[13.35, 10.23, 9.38]",OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C13635,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2",2,"[6, 7, 8]","[13.88, 7.69]",OCC(=O)c1ccc(O)cc1,"[-2, -1, 0]"
C13636,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3",1,"[7, 8]",[9.49],CC(=O)Oc1ccc(O)cc1,"[-1, 0]"
C13637,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",1,"[9, 10]",[10.32],CCc1ccc(O)cc1,"[-1, 0]"
C13638,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3",1,"[9, 10]",[9.47],CC(O)c1ccc(O)cc1,"[-1, 0]"
C13639,KEGG,"{u'e-': 98, u'H': 18, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H",2,"[16, 17, 18]","[13.88, 8.86]",CC(C(O)c1ccccc1)[NH+](C)C,"[-1, 0, 1]"
C13645,KEGG,"{u'e-': 36, u'Br': 1}",InChI=1S/BrH/h1H,0,[0],[],[Br-],[-1]
C13646,KEGG,"{u'e-': 110, u'H': 12, u'C': 8, u'N': 5, u'Cl': 1}","InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",2,"[10, 11, 12]","[10.15, 8.04]",NC(=[NH2+])NC(=[NH2+])Nc1cccc(Cl)c1,"[0, 1, 2]"
C13650,KEGG,"{u'e-': 94, u'H': 14, u'C': 10, u'N': 3}","InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",1,"[13, 14]",[12.47],NC(=[NH2+])N1CCc2ccccc2C1,"[0, 1]"
C13651,KEGG,{},,0,[0],[],,[0]
C13652,KEGG,"{u'e-': 184, u'C': 16, u'H': 19, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1",1,"[18, 19, 20, 21]","[8.63, 3.66, 2.8]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C13660,KEGG,"{u'e-': 100, u'H': 5, u'C': 6, u'O': 7}","InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2",1,"[4, 5, 6, 7, 8]","[13.92, 5.39, 4.67, 3.05]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C13662,KEGG,"{u'e-': 574, u'C': 46, u'H': 67, u'O': 12, u'N': 15, u'S': 2}","InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)",1,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[11.93, 4.97, 4.54, 4.21, 3.9, 3.61, 3.29, 2.87]",NC(=O)CCC1[NH+]=C([O-])C(Cc2ccccc2)[NH+]=C([O-])C(Cc2ccc(O)cc2)[NH+]=C([O-])C([NH3+])CSSCC([NH+]=C([O-])C(CC(=O)N)[NH+]=C1[O-])C(=O)N1CCCC1C(=[NH+]C(CCCNC(=[NH2+])N)C(=O)NCC(=O)N)[O-],"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C13664,KEGG,"{u'e-': 118, u'H': 19, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1",1,"[18, 19]",[9.55],C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12,"[0, 1]"
C13665,KEGG,"{u'e-': 102, u'H': 15, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3",2,"[13, 14, 15]","[10.01, 9.32]",Cc1c(CC[NH3+])c2cc(O)ccc2[nH]1,"[-1, 0, 1]"
C13666,KEGG,"{u'e-': 152, u'H': 21, u'C': 17, u'O': 2, u'N': 2}","InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+",2,"[19, 20, 21]","[12.18, 9.34]",C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12,"[-1, 0, 1]"
C13667,KEGG,"{u'e-': 172, u'C': 12, u'H': 8, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)",3,"[5, 6, 7, 8]","[13.19, 9.79, 9.09]",NS(=O)(=O)c1c2c(ccc1)c1c([nH]c(=O)c(=O)[nH]1)cc2N(=O)=O,"[-3, -2, -1, 0]"
C13668,KEGG,"{u'e-': 118, u'H': 4, u'C': 9, u'O': 4, u'N': 4}","InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)",2,"[2, 3, 4]","[13.05, 9.37]",O=c1[nH]c2c([nH]c1=O)cc(c(c2)C#N)N(=O)=O,"[-2, -1, 0]"
C13670,KEGG,"{u'e-': 178, u'H': 19, u'C': 19, u'O': 3, u'N': 3}","InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1",0,"[19, 20, 21]","[3.38, 0.99]",C[C@@H]1Cc2cc3c(OCO3)cc2C(=NN1C(=O)C)c1ccc(N)cc1,"[0, 1, 2]"
C13671,KEGG,"{u'e-': 114, u'C': 7, u'F': 1, u'H': 10, u'O': 4, u'N': 3}","InChI=1S/C7H10FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4,7,15H,2,9H2,(H,10,12)(H,13,14)/t4-,7?/m0/s1",2,"[8, 9, 10, 11, 12]","[11.61, 8.39, 4.1, 1.82]",[NH3+][C@@H](CN1C=C(F)C(=O)NC1O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C13672,KEGG,"{u'e-': 98, u'H': 9, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)",1,"[8, 9, 10, 11]","[8.9, 6.08, 1.56]",Cc1c(CC([NH3+])C(=O)[O-])c(=O)[n-]o1,"[-2, -1, 0, 1]"
C13673,KEGG,"{u'e-': 112, u'H': 9, u'C': 8, u'O': 5, u'N': 2}","InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1",1,"[8, 9, 10, 11]","[9.21, 4.06, 1.55]",Cc1c(C[C@H]([NH3+])C(=O)[O-])c(no1)C(=O)[O-],"[-2, -1, 0, 1]"
C13674,KEGG,"{u'e-': 202, u'H': 37, u'C': 22, u'O': 1, u'N': 4}","InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)",3,"[34, 35, 36, 37, 38, 39]","[11.03, 10.41, 8.44, 6.67, 4.32]",[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc1cccc2ccccc12,"[0, 1, 2, 3, 4, 5]"
C13675,KEGG,"{u'e-': 128, u'H': 15, u'C': 14, u'O': 1, u'N': 3}","InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2",0,"[15, 16]",[1.13],O=C(N1CCCCC1)c1ccc2nccnc2c1,"[0, 1]"
C13676,KEGG,"{u'e-': 192, u'C': 19, u'H': 24, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)",1,"[23, 24]",[11.37],CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1,"[-1, 0]"
C13677,KEGG,"{u'e-': 130, u'H': 17, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1",0,[17],[],C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O,[1]
C13678,KEGG,"{u'e-': 122, u'H': 15, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1;/p-1",0,[15],[],C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O,[1]
C13679,KEGG,"{u'e-': 200, u'H': 28, u'C': 20, u'N': 8}","InChI=1S/C20H28N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2",2,"[26, 27, 28]","[8.59, 7.98]",N#[N+]N=C1C=CC=[N+](=C1)CCCCCCCCCC[N+]1=CC(=N[N+]#N)C=CC=1,"[2, 3, 4]"
C13680,KEGG,"{u'e-': 228, u'H': 26, u'C': 23, u'O': 8}","InChI=1S/C23H26O8/c1-11(2)13-6-15-14(9-24)7-16(28-15)18-21(4,29-18)10-22(5)19-23(30-19,20(26)31-22)17(8-13)27-12(3)25/h7,9,13,17-19H,1,6,8,10H2,2-5H3/t13-,17+,18+,19-,21-,22-,23-/m1/s1",0,[26],[],CC(=O)O[C@H]1C[C@@H](Cc2c(C=O)cc(o2)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@]31O[C@H]23)C(=C)C,[0]
C13681,KEGG,"{u'e-': 78, u'H': 10, u'C': 8, u'N': 3}","InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1",0,[10],[],CN(C)c1ccc(cc1)[N+]#N,[1]
C13682,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1",1,"[21, 22]",[9.06],CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1,"[0, 1]"
C13683,KEGG,"{u'e-': 154, u'H': 26, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16?,17-,18+,19-/m1/s1",1,"[25, 26]",[10.52],O[C@H]1CCC[C@]2(CCCC(C/C=C/C#C)[NH2+]2)[C@@H]1/C=C/C#C,"[0, 1]"
C13684,KEGG,"{u'e-': 228, u'C': 18, u'Cl': 1, u'H': 34, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14?,15+,16+,18+;/m0./s1",3,"[31, 32, 33, 34, 35, 36]","[13.41, 12.5, 7.98, 3.13, 0.82]",CCC[C@@H]1C[C@H]([NH+](C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)C1O,"[-2, -1, 0, 1, 2, 3]"
C13687,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+",0,[14],[],CC#CC#CC#C/C=C/C1OCCCC1O,[0]
C13688,KEGG,"{u'e-': 86, u'H': 13, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)",1,"[12, 13, 14]","[12.44, 4.35]",NC(=[NH2+])NCCCCC(=O)[O-],"[-1, 0, 1]"
C13689,KEGG,"{u'e-': 112, u'C': 6, u'Cl': 1, u'H': 5, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H",0,[5],[],c1ccc(c(c1)[N+]#N)[S-](=O)(=O)=O.Cl,[0]
C13690,KEGG,"{u'e-': 122, u'C': 8, u'H': 11, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)",2,"[9, 10, 11]","[10.55, 9.69]",[NH3+]CCc1cc(OS(=O)(=O)[O-])c(O)cc1,"[-2, -1, 0]"
C13691,KEGG,"{u'e-': 122, u'C': 8, u'H': 11, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)",2,"[9, 10, 11]","[10.38, 9.64]",[NH3+]CCc1cc(O)c(OS(=O)(=O)[O-])cc1,"[-2, -1, 0]"
C13692,KEGG,"{u'e-': 74, u'H': 10, u'C': 6, u'N': 4}",InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2,0,[10],[],C1CCn2nnnc2CC1,[0]
C13693,KEGG,"{u'e-': 74, u'H': 8, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)",1,"[7, 8, 9]","[7.37, 5.61]",O=c1[n-]oc2c1CC[NH2+]C2,"[-1, 0, 1]"
C13694,KEGG,"{u'e-': 68, u'H': 9, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)",1,"[8, 9, 10]","[9.98, 4.34]",[O-]C(=O)C1=CC[NH2+]CC1,"[-1, 0, 1]"
C13695,KEGG,"{u'e-': 76, u'C': 4, u'H': 6, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-",1,"[5, 6, 7]","[9.99, 4.19]",NC(=[NH2+])S/C=C\C(=O)[O-],"[-1, 0, 1]"
C13696,KEGG,"{u'e-': 70, u'H': 11, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1",1,"[10, 11, 12]","[10.46, 4.37]",[NH3+][C@@H]1CC[C@H](C1)C(=O)[O-],"[-1, 0, 1]"
C13697,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",0,"[10, 11]",[3.88],[O-]C(=O)c1ccccc1Nc1ccccc1,"[-1, 0]"
C13698,KEGG,"{u'e-': 144, u'C': 13, u'F': 3, u'H': 8, u'O': 2, u'N': 2}","InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",0,"[8, 9, 10]","[5.51, 1.88]",[O-]C(=O)c1c(Nc2cccc(c2)C(F)(F)F)nccc1,"[-1, 0, 1]"
C13699,KEGG,"{u'e-': 116, u'H': 9, u'C': 15, u'O': 2}","InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)",0,"[9, 10]",[3.19],[O-]C(=O)c1c2ccccc2cc2ccccc12,"[-1, 0]"
C13700,KEGG,"{u'e-': 112, u'H': 10, u'C': 10, u'O': 3, u'Cl': 1}","InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)",0,"[10, 11]",[3.37],CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C13701,KEGG,"{u'e-': 104, u'H': 8, u'C': 9, u'O': 3, u'Cl': 1}","InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)",0,"[8, 9]",[3.27],CC(Oc1ccc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C13702,KEGG,"{u'e-': 234, u'C': 17, u'H': 12, u'O': 7, u'N': 2, u'S': 3}","InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+",0,"[12, 13, 14]","[4.97, 1.12]",CC(=O)Nc1cc(c(C=Cc2c(cc(cc2)N=C=S)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-],"[-2, -1, 0]"
C13703,KEGG,"{u'e-': 186, u'H': 17, u'C': 17, u'O': 4, u'Cl': 2}","InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1",0,"[17, 18]",[3.06],C[C@]1(Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O)C1CCCC1,"[-1, 0]"
C13704,KEGG,"{u'e-': 416, u'H': 28, u'C': 32, u'S': 4, u'O': 16}","InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)",0,[28],[],COc1c2Cc3cc(cc(Cc4c(OC)c(Cc5c(OC)c(Cc1cc(c2)S(=O)(=O)[O-])cc(c5)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])c3OC)S(=O)(=O)[O-],[-4]
C13705,KEGG,"{u'e-': 158, u'H': 15, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)",1,"[14, 15, 16]","[13.55, 4.19]",[O-]C(=O)c1c(NCCCc2ccccc2)ccc(c1)N(=O)=O,"[-2, -1, 0]"
C13706,KEGG,"{u'e-': 220, u'C': 14, u'H': 8, u'O': 10, u'N': 2, u'S': 2}","InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+",0,[8],[],[O-]S(=O)(=O)c1c(/C=C/c2c(cc(cc2)N(=O)=O)S(=O)(=O)[O-])ccc(c1)N(=O)=O,[-2]
C13707,KEGG,"{u'e-': 210, u'H': 31, u'C': 20, u'O': 5, u'F': 2}","InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15+,17+,20+/m0/s1",1,"[30, 31, 32]","[9.68, 4.3]",CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@H]2CCCCCCC(=O)[O-])O1,"[-2, -1, 0]"
C13708,KEGG,"{u'e-': 118, u'H': 14, u'C': 10, u'O': 2, u'N': 4}","InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)",1,"[13, 14, 15]","[11.41, 2.42]",CC(C)Cn1c2c(nc[nH]2)c(=O)n(C)c1=O,"[-1, 0, 1]"
C13709,KEGG,"{u'e-': 164, u'H': 24, u'C': 16, u'O': 2, u'N': 4}","InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)",1,"[23, 24, 25]","[11.57, 2.62]",CCCn1c2c(nc([nH]2)C2CCCC2)c(=O)n(CCC)c1=O,"[-1, 0, 1]"
C13710,KEGG,"{u'e-': 90, u'H': 12, u'C': 8, u'O': 2, u'N': 2}","InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)",1,"[11, 12, 13]","[9.85, 6.21]",O=c1[n-]oc(c1)C1CC[NH2+]CC1,"[-1, 0, 1]"
C13711,KEGG,"{u'e-': 82, u'C': 6, u'H': 9, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)",1,"[8, 9, 10]","[8.36, 6.29]",O=c1[nH]sc2c1CC[NH2+]C2,"[0, 1, 2]"
C13712,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C13713,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1",1,"[33, 34]",[13.86],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C13714,KEGG,"{u'e-': 70, u'H': 12, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3",0,[12],[],CCC1(C)CCOC1=O,[0]
C13715,KEGG,"{u'e-': 152, u'H': 22, u'C': 19, u'O': 2}","InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3",0,[22],[],CC(C)C1=Cc2c(C(=O)C1=O)c1c(cc2)C(C)(C)CCC1,[0]
C13716,KEGG,"{u'e-': 168, u'C': 15, u'H': 17, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3",0,"[17, 18]",[3.26],CN1Cc2c(ncn2c2c(scc2)C1=O)C(=O)OC(C)(C)C,"[0, 1]"
C13717,KEGG,"{u'e-': 70, u'H': 12, u'C': 7, u'O': 2}","InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3",0,[12],[],CCC1(C)COC(=O)C1,[0]
C13718,KEGG,"{u'e-': 190, u'H': 8, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5?,6-,7+,10+,11-/m1/s1",0,[8],[],ClC1=C(Cl)[C@]2(Cl)C3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,[0]
C13719,KEGG,"{u'e-': 156, u'C': 14, u'H': 11, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)",1,"[10, 11, 12, 13]","[11.76, 3.13, 1.82]",COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1,"[-1, 0, 1, 2]"
C13720,KEGG,"{u'e-': 78, u'H': 12, u'C': 7, u'S': 1, u'O': 1}","InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3",0,[12],[],CCC1(C)CCSC1=O,[0]
C13721,KEGG,"{u'e-': 142, u'H': 15, u'C': 19, u'B': 1, u'N': 1}","InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1",0,[15],[],N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1,[-1]
C13722,KEGG,"{u'e-': 368, u'C': 18, u'H': 22, u'O': 19, u'N': 5, u'P': 3}","InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1",0,"[22, 23, 24, 25, 26, 27, 28, 29]","[6.28, 5.78, 5.33, 4.78, 1.21, 0.67, 0.15]",CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C13723,KEGG,{},,0,[0],[],,[0]
C13724,KEGG,{},,0,[0],[],,[0]
C13725,KEGG,"{u'e-': 288, u'C': 27, u'H': 31, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1",0,"[31, 32]",[5.33],CCN(CC)c1ccc(cc1)[C+](c1ccc(cc1)N(CC)CC)c1c(cc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-1, 0]"
C13726,KEGG,{},,0,[0],[],,[0]
C13727,KEGG,"{u'e-': 346, u'C': 16, u'H': 20, u'O': 18, u'N': 5, u'P': 3}","InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1",0,"[20, 21, 22, 23, 24, 25, 26, 27]","[6.29, 5.78, 5.33, 4.78, 1.21, 0.67, 0.15]",Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]4O)[C@H]3OP(=O)([O-])[O-])c2ncn1,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C13728,KEGG,"{u'e-': 50, u'H': 7, u'C': 5, u'N': 2}","InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",1,"[6, 7]",[12.18],Nc1cc[nH+]cc1,"[0, 1]"
C13729,KEGG,"{u'e-': 132, u'H': 19, u'C': 13, u'N': 5}","InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2",1,"[18, 19, 20]","[7.48, 0.11]",CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,"[-1, 0, 1]"
C13730,KEGG,"{u'e-': 170, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1",1,"[21, 22, 23, 24]","[10.55, 4.24, 1.82]",[O-]C(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C(=O)[O-])CC[C@H]2C[NH2+]1,"[-2, -1, 0, 1]"
C13731,KEGG,"{u'e-': 136, u'H': 11, u'C': 12, u'O': 4, u'N': 3}","InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)",0,[11],[],ONC1=c2cc(c3c(CCCC3)c2=NC1=O)N(=O)=O,[0]
C13732,KEGG,"{u'e-': 166, u'H': 19, u'C': 15, u'O': 6, u'N': 1}","InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1",1,"[18, 19, 20, 21, 22]","[11.59, 4.86, 4.22, 1.68]",C[C@H](/C=C/C=C(/C)\[C@H]1C[NH2+][C@@H]([C@H]1CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C13733,KEGG,"{u'e-': 122, u'H': 15, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1",1,"[14, 15, 16, 17]","[8.89, 6.01, 1.98]",CC(C)(C)c1c(C[C@H]([NH3+])C(=O)[O-])c(=O)[n-]o1,"[-2, -1, 0, 1]"
C13734,KEGG,"{u'e-': 104, u'C': 5, u'H': 11, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)",2,"[9, 10, 11, 12, 13]","[9.56, 8.4, 2.5, 1.67]",[NH3+]C(CCCP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C13735,KEGG,"{u'e-': 118, u'C': 7, u'H': 13, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1",2,"[11, 12, 13, 14, 15]","[10.39, 8.41, 2.21, 1.49]",OP(=O)([O-])C[C@@H]1CC[NH2+][C@@H](C1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C13736,KEGG,"{u'e-': 100, u'H': 22, u'C': 12, u'N': 1}","InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",1,"[21, 22]",[10.7],CC12CC3CC(C)(C1)CC([NH3+])(C3)C2,"[0, 1]"
C13737,KEGG,"{u'e-': 118, u'H': 16, u'C': 16, u'N': 1}","InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1",1,"[15, 16]",[8.6],C[C@]12[NH2+][C@H](Cc3ccccc13)c1ccccc21,"[0, 1]"
C13738,KEGG,"{u'e-': 74, u'H': 4, u'C': 3, u'O': 2, u'N': 5}","InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)",0,"[4, 5, 6, 7]","[6.64, 6.54, 0.81]",[NH3+]C(C(=O)[O-])c1n[n-]nn1,"[-1, 0, 1, 2]"
C13739,KEGG,"{u'e-': 90, u'H': 7, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1",1,"[6, 7, 8, 9]","[8.31, 5.61, 1.27]",Cc1c([C@@H]([NH3+])C(=O)[O-])c(=O)[n-]o1,"[-2, -1, 0, 1]"
C13740,KEGG,"{u'e-': 260, u'C': 11, u'H': 15, u'O': 12, u'N': 5, u'P': 3}","InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[12.6, 7.61, 4.99, 3.22, 1.95, 1.03]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C13741,KEGG,"{u'e-': 260, u'C': 11, u'H': 15, u'O': 12, u'N': 5, u'P': 3}","InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",2,"[13, 14, 15, 16, 17, 18, 19]","[12.6, 8.19, 5.0, 3.32, 2.09, 1.38]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])CP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C13742,KEGG,"{u'e-': 268, u'C': 10, u'H': 12, u'O': 12, u'N': 5, u'P': 3, u'S': 1}","InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1",1,"[11, 12, 13, 14, 15, 16, 17]","[12.6, 6.16, 4.96, 3.04, 1.8, 1.03]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C13743,KEGG,"{u'e-': 228, u'C': 10, u'H': 12, u'O': 9, u'N': 5, u'P': 2, u'S': 1}","InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16]","[13.98, 12.46, 6.6, 4.98, 3.1, 1.61]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=S)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C13744,KEGG,"{u'e-': 368, u'C': 24, u'H': 21, u'O': 15, u'N': 5, u'P': 3}","InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[12.56, 7.42, 5.0, 3.29, 2.53, 0.9]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](OC(=O)c4ccc(cc4)C(=O)c4ccccc4)[C@H]3O)c2ncn1,"[-5, -4, -3, -2, -1, 0, 1]"
C13745,KEGG,"{u'e-': 262, u'C': 14, u'H': 10, u'O': 12, u'N': 3, u'P': 1, u'S': 2}","InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+",1,"[9, 10, 11, 12]","[7.25, 6.48, 1.56]",CC1=NC(=NNc2c(cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C(C=O)C1=O)COP(=O)([O-])[O-],"[-5, -4, -3, -2]"
C13746,KEGG,"{u'e-': 396, u'C': 29, u'Cl': 1, u'H': 17, u'O': 11, u'N': 7, u'S': 3}","InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)",2,"[15, 16, 17, 18]","[10.17, 9.66, 2.46]",Nc1c(cc(Nc2cc(c(Nc3nc(Cl)nc(Nc4cc(ccc4)S(=O)(=O)[O-])n3)cc2)S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-],"[-5, -4, -3, -2]"
C13747,KEGG,"{u'e-': 94, u'H': 8, u'C': 7, u'O': 2, u'N': 4}","InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",0,"[8, 9]",[3.12],Cn1cnc2c1c(=O)n(C)c(=O)[nH]2,"[0, 1]"
C13748,KEGG,"{u'e-': 172, u'C': 12, u'H': 7, u'O': 1, u'N': 2, u'Br': 2}","InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3",0,"[7, 8, 9]","[6.3, 5.54]",Cn1c2c(ccnc2)c2c1cc(Br)c([O-])c2Br,"[-1, 0, 1]"
C13749,KEGG,"{u'e-': 150, u'C': 14, u'H': 13, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)",1,"[12, 13, 14]","[10.96, 1.81]",COc1c(ccc(c1)S(=O)C)c1nc2cccnc2[nH]1,"[-1, 0, 1]"
C13750,KEGG,"{u'e-': 290, u'H': 43, u'C': 31, u'O': 6, u'N': 2}","InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1",3,"[40, 41, 42, 43]","[13.85, 12.02, 8.61]",C[C@@H](OC(=O)c1c(C)[nH]cc1C)C1=CC[C@@]23OCC[NH+](C)C[C@@]12C[C@@H](O)[C@]12O[C@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4,"[-2, -1, 0, 1]"
C13751,KEGG,"{u'e-': 166, u'C': 13, u'Cl': 1, u'H': 14, u'O': 1, u'N': 7}","InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)",0,"[14, 15]",[3.24],Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc1ccccc1,"[0, 1]"
C13752,KEGG,"{u'e-': 158, u'C': 12, u'Cl': 1, u'H': 12, u'O': 1, u'N': 7}","InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)",1,"[11, 12, 13, 14]","[8.36, 6.1, 1.53]",Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1,"[-1, 0, 1, 2]"
C13753,KEGG,"{u'e-': 134, u'C': 8, u'Cl': 1, u'H': 12, u'O': 1, u'N': 7}","InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)",0,"[12, 13, 14]","[3.34, 0.59]",CN(C)C(=N)NC(=O)c1c(N)nc(N)c(Cl)n1,"[0, 1, 2]"
C13756,KEGG,"{u'e-': 242, u'C': 19, u'Cl': 2, u'H': 16, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1",1,"[15, 16, 17, 18]","[13.59, 5.39, 3.73]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1c(Cl)cccc1Cl,"[-2, -1, 0, 1]"
C13757,KEGG,"{u'e-': 158, u'H': 19, u'C': 10, u'O': 4, u'N': 7}","InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1",5,"[14, 15, 16, 17, 18, 19]","[12.7, 11.56, 10.91, 10.43, 9.89]",NC(=O)OC[C@@H]1NC(=[NH2+])N2CCC(O)(O)[C@]32NC(=[NH2+])N[C@@H]13,"[-3, -2, -1, 0, 1, 2]"
C13758,KEGG,"{u'e-': 184, u'C': 16, u'F': 3, u'H': 15, u'O': 4, u'N': 2}","InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3",0,[15],[],COC(=O)C1C(c2ccccc2C(F)(F)F)C(=C(C)N=C1C)N(=O)=O,[0]
C13759,KEGG,"{u'e-': 184, u'H': 21, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3",1,"[20, 21]",[11.41],COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1,"[-1, 0]"
C13760,KEGG,"{u'e-': 256, u'C': 28, u'Cl': 1, u'H': 26, u'O': 3, u'N': 3}","InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33)",0,"[26, 27]",[4.63],CC1=NC(=C(C(C1C(=O)OCCc1ccccn1)c1ccccc1Cl)C(=O)Nc1ccccc1)C,"[0, 1]"
C13761,KEGG,"{u'e-': 190, u'C': 18, u'F': 2, u'H': 17, u'O': 5, u'N': 1}","InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3",0,[17],[],CCOC(=O)C1C(C2=C(COC2=O)N=C1C)c1ccccc1OC(F)F,[0]
C13762,KEGG,"{u'e-': 188, u'H': 18, u'C': 17, u'O': 5, u'N': 4}","InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1",0,[18],[],CC(C)OC(=O)C1[C@H](c2cccc3nonc23)C(=C(C)N=C1C)N(=O)=O,[0]
C13763,KEGG,"{u'e-': 230, u'H': 37, u'C': 26, u'O': 3, u'N': 2}","InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3",1,"[36, 37]",[9.69],COc1cccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)cc2)c1,"[0, 1]"
C13764,KEGG,"{u'e-': 262, u'H': 41, u'C': 28, u'O': 5, u'N': 2}","InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3",1,"[40, 41]",[9.68],COc1cc(cc(OC)c1OC)C(CCC[NH+](C)CCc1cc(OC)c(OC)cc1)(C#N)C(C)C,"[0, 1]"
C13765,KEGG,"{u'e-': 296, u'C': 26, u'H': 38, u'O': 8, u'N': 1, u'S': 2}","InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3",0,"[38, 39]",[6.88],COc1c(OC)cc(CC[NH+](C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1,"[1, 2]"
C13766,KEGG,"{u'e-': 182, u'H': 31, u'C': 23, u'N': 2}","InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3",1,"[30, 31]",[9.76],CC(C)C(CCC[NH+](C)CCc1ccccc1)(C#N)c1ccccc1,"[0, 1]"
C13767,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3",0,[14],[],CCOc1c2occc2c(OCC)c2c1oc(=O)cc2,[0]
C13768,KEGG,{},,0,[0],[],,[0]
C13769,KEGG,"{u'e-': 142, u'H': 24, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3",2,"[22, 23, 24]","[13.06, 9.24]",CCc1c2oc(cc2ccc1)C(O)C[NH2+]C(C)(C)C,"[-1, 0, 1]"
C13771,KEGG,"{u'e-': 246, u'H': 27, u'C': 29, u'O': 3, u'N': 3}","InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)",1,"[26, 27, 28, 29, 30, 31]","[8.17, 5.01, 4.24, 3.66, 1.89]",O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1,"[-1, 0, 1, 2, 3, 4]"
C13772,KEGG,"{u'e-': 186, u'H': 37, u'C': 21, u'N': 1, u'Cl': 1}","InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1",0,[37],[],CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,[1]
C13773,KEGG,"{u'e-': 72, u'H': 11, u'C': 4, u'O': 2, u'N': 3}","InChI=1S/C4H10N3O2/c1-3-6(4-2)7(9)5-8/h3-4H2,1-2H3/q-1",1,"[10, 11, 12]","[12.97, 1.68]",CCN(CC)N(O)N=O,"[-1, 0, 1]"
C13774,KEGG,{},,0,[0],[],,[0]
C13776,KEGG,"{u'e-': 214, u'C': 21, u'H': 28, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3",2,"[26, 27, 28, 29]","[8.86, 7.92, 4.4]",Cc1nc(CC[NH+]2CCC(CC2)C(=O)c2ccc(NS(=O)(=O)C)cc2)ccc1,"[-1, 0, 1, 2]"
C13777,KEGG,"{u'e-': 242, u'C': 23, u'Cl': 1, u'H': 29, u'O': 3, u'N': 5}","InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+",1,"[28, 29, 30]","[8.7, 3.05]",CN1CC[NH+](CCCCN2C(=O)CN(N=Cc3ccc(o3)c3ccc(Cl)cc3)C2=O)CC1,"[0, 1, 2]"
C13778,KEGG,"{u'e-': 172, u'C': 15, u'H': 20, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3",1,"[19, 20]",[13.23],CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2c1cc(cc2)C#N,"[-1, 0]"
C13779,KEGG,"{u'e-': 198, u'H': 20, u'C': 26, u'O': 1, u'N': 2}","InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2",0,"[20, 21, 22]","[5.77, 5.17]",O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12,"[0, 1, 2]"
C13780,KEGG,"{u'e-': 206, u'H': 21, u'C': 26, u'O': 1, u'N': 3}","InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2",0,"[21, 22, 23]","[5.35, 4.75]",O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1,"[0, 1, 2]"
C13781,KEGG,{},,0,[0],[],,[0]
C13782,KEGG,"{u'e-': 234, u'H': 33, u'C': 27, u'O': 4, u'N': 1}","InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1",1,"[32, 33]",[13.56],CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=CC1=O,"[-1, 0]"
C13783,KEGG,"{u'e-': 260, u'H': 30, u'C': 34, u'N': 4}","InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2/b35-31+,36-32+",2,"[28, 29, 30]","[9.89, 9.3]",C1[NH+]=c2ccn(Cc3cc(Cn4ccc(=[NH+]Cc5ccc1cc5)c1ccccc41)ccc3)c1ccccc21,"[0, 1, 2]"
C13784,KEGG,"{u'e-': 180, u'H': 17, u'C': 22, u'N': 2, u'Cl': 1}","InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H",0,"[17, 18]",[1.8],Clc1ccccc1C(n1cccn1)(c1ccccc1)c1ccccc1,"[0, 1]"
C13785,KEGG,"{u'e-': 154, u'H': 15, u'C': 19, u'O': 1, u'Cl': 1}","InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H",1,"[14, 15]",[12.57],OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl,"[-1, 0]"
C13786,KEGG,"{u'e-': 190, u'C': 20, u'H': 32, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2",1,"[31, 32]",[8.73],O=C(OCC[NH+]1CCCCCC1)C(C1CCCCC1)c1cscc1,"[0, 1]"
C13787,KEGG,"{u'e-': 166, u'H': 35, u'C': 19, u'O': 2}","InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/b9-7-",0,"[35, 36]",[4.89],CC(C)CCCCCCCCC/C=C\CCCCC(=O)[O-],"[-1, 0]"
C13788,KEGG,"{u'e-': 218, u'H': 32, u'C': 30, u'N': 1}","InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2",1,"[31, 32]",[8.74],C(C#CCC1(Cc2ccccc2)c2ccccc2c2ccccc12)[NH+]1CCCCCC1,"[0, 1]"
C13789,KEGG,{},,0,[0],[],,[0]
C13790,KEGG,"{u'e-': 136, u'H': 27, u'C': 14, u'O': 3}","InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1",0,"[27, 28]",[4.26],CCCCCCCCCCCC[C@H](O)C(=O)[O-],"[-1, 0]"
C13791,KEGG,"{u'e-': 166, u'H': 33, u'C': 18, u'O': 3}","InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1",0,"[33, 34]",[4.52],CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)[O-],"[-1, 0]"
C13792,KEGG,"{u'e-': 158, u'H': 31, u'C': 17, u'O': 3}","InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/b13-12-",0,"[31, 32]",[4.26],CCCCCCCCCC/C=C\CCC(OC)C(=O)[O-],"[-1, 0]"
C13793,KEGG,"{u'e-': 104, u'H': 10, u'C': 7, u'O': 2, u'Br': 1}","InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-",0,"[10, 11]",[3.46],CCCC/C(=C/C(=O)[O-])/Br,"[-1, 0]"
C13794,KEGG,"{u'e-': 168, u'H': 20, u'C': 19, u'N': 5}","InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2",1,"[19, 20, 21]","[8.77, 2.42]",C1CN(CC[NH2+]1)c1nnc2n1c1ccccc1Cc1ccccc21,"[0, 1, 2]"
C13795,KEGG,"{u'e-': 128, u'H': 27, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1",1,"[26, 27, 28]","[9.53, 2.68]",CCCCCCCCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C13796,KEGG,"{u'e-': 152, u'H': 16, u'C': 15, u'O': 3, u'N': 3}","InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)",0,"[16, 17, 18]","[5.6, 4.07]",COc1ccc(cc1)c1nn(CCCC(=O)[O-])c(=N)cc1,"[-1, 0, 1]"
C13797,KEGG,"{u'e-': 166, u'H': 29, u'C': 18, u'O': 2, u'N': 2}","InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/t10-,11+,12+,13+,16-,17+,18+/m1/s1",1,"[28, 29]",[11.79],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=[NH2+])N2,"[0, 1]"
C13798,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)",0,"[29, 30]",[4.95],CCCCCCc1ccc(CCCCCCCC(=O)[O-])o1,"[-1, 0]"
C13799,KEGG,"{u'e-': 202, u'H': 22, u'C': 21, u'O': 6, u'N': 1}","InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1",1,"[21, 22]",[7.43],COc1c(OC)c2c(cc1)[C@@H](OC2=O)[C@H]1[NH+](C)CCc2cc3c(OCO3)cc12,"[0, 1]"
C13800,KEGG,"{u'e-': 178, u'H': 30, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+",0,"[30, 31]",[4.99],CCCCC/C=C\C/C(=C\CCCCCCCC(=O)[O-])/N(=O)=O,"[-1, 0]"
C13802,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1",1,"[28, 29, 30]","[13.98, 4.4]",CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)CC1=O,"[-2, -1, 0]"
C13803,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C13804,KEGG,"{u'e-': 238, u'C': 25, u'Cl': 1, u'H': 41, u'O': 3, u'N': 1}","InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1",1,"[40, 41]",[7.26],C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)[NH+]3CCOCC3)C1CCC2C(=O)CCl,"[0, 1]"
C13805,KEGG,"{u'e-': 142, u'H': 16, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3",1,"[15, 16, 17]","[12.01, 2.1]",CCCCOC(=O)c1cc2c([nH]c3c2cccc3)cn1,"[-1, 0, 1]"
C13806,KEGG,"{u'e-': 238, u'H': 44, u'C': 23, u'O': 3, u'N': 5}","InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1",5,"[39, 40, 41, 42, 43, 44, 45, 46]","[12.32, 11.0, 10.4, 9.48, 8.4, 6.0, 1.73]",CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C13807,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1",0,"[31, 32]",[4.35],CCCCC[C@H](O)/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)[O-])C(=O)C,"[-1, 0]"
C13808,KEGG,"{u'e-': 192, u'H': 31, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1",0,"[31, 32]",[4.51],CCCCC[C@H](O)/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)[O-])C=O)C(=O)C,"[-1, 0]"
C13809,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1",0,"[33, 34]",[4.36],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C13810,KEGG,"{u'e-': 240, u'H': 34, u'C': 25, u'O': 7}","InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1",0,[34],[],CCCCC/C=C\C[C@]1(OC(=O)C)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(=O)C,[0]
C13811,KEGG,"{u'e-': 78, u'H': 8, u'C': 6, u'O': 4}","InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2",0,"[8, 9, 10]","[4.7, 3.92]",[O-]C(=O)CCCCC(=O)[O-],"[-2, -1, 0]"
C13812,KEGG,"{u'e-': 240, u'H': 34, u'C': 25, u'O': 7}","InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1",0,[34],[],CCCCC/C=C\C[C@]1(OC(=O)C)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(=O)C,[0]
C13813,KEGG,"{u'e-': 240, u'H': 34, u'C': 25, u'O': 7}","InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1",0,[34],[],CCCCC/C=C\C[C@]1(OC(=O)C)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(=O)C,[0]
C13814,KEGG,"{u'e-': 240, u'H': 34, u'C': 25, u'O': 7}","InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1",0,[34],[],CCCCC/C=C\C[C@]1(OC(=O)C)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(=O)C,[0]
C13815,KEGG,"{u'e-': 170, u'H': 44, u'C': 20, u'N': 1}","InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1",0,[44],[],CCCCC[N+](CCCCC)(CCCCC)CCCCC,[1]
C13816,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1",0,"[27, 28]",[4.78],CC/C=C\C[C@@H]1[C@H](CCCCCCCC(=O)[O-])C=CC1=O,"[-1, 0]"
C13817,KEGG,"{u'e-': 212, u'C': 10, u'H': 10, u'O': 7, u'N': 5, u'P': 1, u'Br': 1}","InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1",2,"[8, 9, 10, 11, 12]","[12.59, 7.47, 4.73, 1.83]",Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1,"[-3, -2, -1, 0, 1]"
C13818,KEGG,"{u'e-': 206, u'H': 33, u'C': 22, u'O': 5}","InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+",0,"[33, 34]",[4.35],CC/C=C\C/C=C\C/C=C\CC1C(O)CC(O)C1/C=C/C(O)CCC(=O)[O-],"[-1, 0]"
C13819,KEGG,"{u'e-': 206, u'H': 33, u'C': 22, u'O': 5}","InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+",0,"[33, 34]",[4.58],CC/C=C\C/C=C\CC1C(O)CC(O)C1/C=C/C(O)C/C=C\CCC(=O)[O-],"[-1, 0]"
C13820,KEGG,"{u'e-': 172, u'C': 15, u'H': 20, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1",1,"[19, 20]",[13.23],CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2c1cc(cc2)C#N,"[-1, 0]"
C13821,KEGG,"{u'e-': 272, u'H': 64, u'C': 32, u'O': 2}","InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",0,[64],[],CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,[0]
C13822,KEGG,"{u'e-': 366, u'H': 82, u'C': 42, u'O': 4}","InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1",0,[82],[],CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC,[0]
C13823,KEGG,"{u'e-': 102, u'H': 20, u'C': 11, u'O': 2}",InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2,0,[20],[],O=C1CCCCCCCCCCO1,[0]
C13824,KEGG,"{u'e-': 208, u'C': 25, u'F': 1, u'H': 20, u'O': 1, u'N': 3}","InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1",0,"[20, 21]",[2.27],CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F,"[0, 1]"
C13825,KEGG,"{u'e-': 234, u'C': 16, u'H': 23, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1",2,"[21, 22, 23, 24, 25]","[13.98, 12.46, 4.99, 0.83]",CCCCCC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1]"
C13826,KEGG,"{u'e-': 160, u'C': 16, u'F': 1, u'H': 18, u'O': 2, u'N': 3}","InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)",0,"[18, 19, 20, 21]","[4.27, 3.06, 0.27]",CCOC(=O)Nc1c(N)cc(NCc2ccc(F)cc2)cc1,"[0, 1, 2, 3]"
C13827,KEGG,"{u'e-': 58, u'H': 1, u'C': 1, u'Cl': 3}",InChI=1S/CHCl3/c2-1(3)4/h1H,0,[1],[],ClC(Cl)Cl,[0]
C13828,KEGG,"{u'e-': 194, u'H': 39, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-",0,"[39, 40, 41]","[6.42, 4.39]",CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO,"[0, 1, 2]"
C13829,KEGG,"{u'e-': 208, u'H': 41, u'C': 24, u'O': 2, u'N': 1}","InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-",0,"[41, 42, 43]","[6.47, 4.44]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO,"[0, 1, 2]"
C13830,KEGG,"{u'e-': 182, u'C': 16, u'F': 4, u'H': 10, u'Cl': 1, u'O': 2, u'N': 1}","InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m1/s1",0,"[10, 11]",[0.44],COc1c(cc(Cl)cc1)[C@@]1(F)C(=O)Nc2c1ccc(c2)C(F)(F)F,"[0, 1]"
C13831,KEGG,"{u'e-': 112, u'H': 25, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)",1,"[24, 25, 26]","[13.67, 0.28]",CCCCCCCCCCCC(=O)N,"[-1, 0, 1]"
C13832,KEGG,"{u'e-': 144, u'H': 29, u'C': 18, u'N': 1}","InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-",0,[29],[],CCCCCCC/C=C\C/C=C\C/C=C\CCC#N,[0]
C13833,KEGG,"{u'e-': 182, u'C': 15, u'F': 6, u'H': 8, u'O': 2, u'N': 2}","InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)",2,"[6, 7, 8, 9]","[12.3, 9.32, 2.56]",Oc1c(cc(cc1)C(F)(F)F)n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F,"[-2, -1, 0, 1]"
C13834,KEGG,"{u'e-': 106, u'H': 28, u'C': 13}","InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",0,[28],[],CCCCCCCCCCCCC,[0]
C13835,KEGG,"{u'e-': 168, u'C': 14, u'F': 3, u'H': 10, u'Cl': 1, u'O': 2, u'N': 2}","InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)",1,"[9, 10]",[9.27],Oc1c(NC(=O)Nc2cccc(c2)C(F)(F)F)cc(Cl)cc1,"[-1, 0]"
C13836,KEGG,"{u'e-': 210, u'C': 20, u'F': 3, u'H': 17, u'O': 4, u'N': 2}","InChI=1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)",2,"[15, 16, 17]","[13.52, 7.35]",CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F,"[-2, -1, 0]"
C13837,KEGG,"{u'e-': 508, u'H': 75, u'C': 48, u'O': 18}","InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37?,38?,40?,41?,42+,44+,45-,46+,47+,48+/m0/s1",4,"[71, 72, 73, 74, 75, 76]","[13.66, 13.03, 12.58, 12.05, 3.32]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](CO)OC2OC2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C13838,KEGG,"{u'e-': 166, u'H': 35, u'C': 19, u'O': 2}","InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1",0,"[35, 36]",[4.95],CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)[O-],"[-1, 0]"
C13840,KEGG,"{u'e-': 86, u'H': 10, u'C': 9, u'O': 1, u'N': 2}","InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)",1,"[9, 10, 11]","[12.45, 3.15]",CCn1c(=O)[nH]c2ccccc12,"[-1, 0, 1]"
C13841,KEGG,"{u'e-': 86, u'C': 7, u'Cl': 1, u'H': 5, u'O': 1, u'N': 2}","InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)",0,"[5, 6]",[3.93],Clc1cc2c(oc(=N)[nH]2)cc1,"[0, 1]"
C13842,KEGG,"{u'e-': 636, u'H': 149, u'C': 77, u'O': 3}","InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+",0,"[149, 150]",[4.79],CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC)C(=O)[O-],"[-1, 0]"
C13843,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1",0,"[29, 30]",[4.82],CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C13844,KEGG,"{u'e-': 118, u'C': 9, u'Cl': 2, u'H': 8, u'O': 1, u'N': 2}","InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)",1,"[7, 8, 9]","[12.47, 3.02]",CCn1c(=O)[nH]c2c1cc(Cl)c(Cl)c2,"[-1, 0, 1]"
C13845,KEGG,"{u'e-': 356, u'H': 71, u'C': 41, u'O': 4, u'N': 1}","InChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-",0,[71],[],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)C#N,[0]
C13846,KEGG,"{u'e-': 160, u'H': 37, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)",1,"[36, 37, 38]","[13.67, 0.28]",CCCCCCCCCCCCCCCCCC(=O)N,"[-1, 0, 1]"
C13847,KEGG,"{u'e-': 164, u'H': 25, u'C': 21, u'N': 2}","InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/b22-20-",1,"[24, 25]",[11.02],CCCCC[NH+]=c1ccn(Cc2ccccc2)c2ccccc12,"[0, 1]"
C13848,KEGG,"{u'e-': 232, u'H': 36, u'C': 29, u'O': 2, u'N': 1}","InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3",1,"[35, 36]",[9.59],COc1ccc(CCC[NH+]2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1,"[0, 1]"
C13849,KEGG,"{u'e-': 420, u'H': 52, u'C': 40, u'O': 16}","InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19-,25+,26-,28+,29+,30-,31?,32-,33+,35+,36+,37-,38-,39-,40+/m1/s1",1,"[51, 52]",[13.87],COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5([C@@H](C)OC(=O)C)C(OC(=O)C)[C@@H](OC(=O)C)[C@@H]4[C@@]3(C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]21C,"[-1, 0]"
C13851,KEGG,"{u'e-': 286, u'H': 36, u'C': 29, u'O': 7, u'N': 3}","InChI=1S/C29H35N3O7.ClH/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35;/h7-14,19-20H,6,15-18H2,1-5H3;1H",1,"[35, 36]",[9.2],COc1c(OC)cc(CC[NH+](C)CCCN(C(=O)c2ccc(cc2)N(=O)=O)c2cc(OC)c(OC)cc2)cc1,"[0, 1]"
C13852,KEGG,"{u'e-': 192, u'H': 17, u'C': 15, u'N': 5, u'Cl': 3}","InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)",3,"[14, 15, 16, 17, 18]","[11.16, 8.22, 7.48, 4.24]",C[NH+]1CCN(CC1)c1ncc(c(N)n1)c1c(Cl)c(Cl)cc(Cl)c1,"[-2, -1, 0, 1, 2]"
C13853,KEGG,"{u'e-': 240, u'C': 25, u'Cl': 2, u'H': 19, u'O': 2, u'N': 3}","InChI=1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1",0,"[19, 20]",[5.25],CN1c2ccccc2C(=N[C@@H](NC(=O)C=Cc2c(Cl)cc(Cl)cc2)C1=O)c1ccccc1,"[0, 1]"
C13854,KEGG,"{u'e-': 152, u'H': 30, u'C': 15, u'O': 4}","InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1",1,"[29, 30]",[13.62],CCCCCCCCCCCC(=O)OC[C@@H](O)CO,"[-1, 0]"
C13856,KEGG,"{u'e-': 208, u'H': 38, u'C': 23, u'O': 4}","InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-",0,[38],[],CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO,[0]
C13857,KEGG,"{u'e-': 208, u'H': 38, u'C': 23, u'O': 4}","InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-",1,"[37, 38]",[13.62],CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO,"[-1, 0]"
C13858,KEGG,"{u'e-': 194, u'H': 44, u'C': 21, u'O': 3}","InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3",1,"[43, 44]",[13.64],CCCCCCCCCCCCCCCCCCOCC(O)CO,"[-1, 0]"
C13859,KEGG,"{u'e-': 178, u'H': 40, u'C': 19, u'O': 3}","InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3",1,"[39, 40]",[13.64],CCCCCCCCCCCCCCCCOCC(O)CO,"[-1, 0]"
C13860,KEGG,"{u'e-': 192, u'H': 42, u'C': 21, u'O': 3}","InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-",1,"[41, 42]",[13.64],CCCCCCCC/C=C\CCCCCCCCOCC(O)CO,"[-1, 0]"
C13861,KEGG,"{u'e-': 332, u'H': 70, u'C': 37, u'O': 5}","InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1",0,[70],[],CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,[0]
C13862,KEGG,"{u'e-': 326, u'H': 72, u'C': 37, u'O': 4}","InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1",0,[72],[],CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,[0]
C13863,KEGG,"{u'e-': 370, u'H': 88, u'C': 43, u'O': 3}","InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37?,38?,39?,40?,41?,42?,43-/m1/s1",0,[88],[],CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C,[0]
C13864,KEGG,"{u'e-': 308, u'H': 66, u'C': 35, u'O': 4}","InChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1",0,[66],[],CCCCCCCCCCCC/C=C\OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,[0]
C13867,KEGG,"{u'e-': 494, u'H': 88, u'C': 57, u'O': 8}","InChI=1S/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,36-32-,46-41+",0,[88],[],CCCCC/C=C\C=CC(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,[0]
C13869,KEGG,"{u'e-': 436, u'H': 94, u'C': 49, u'O': 6}","InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3",0,[94],[],CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,[0]
C13870,KEGG,"{u'e-': 164, u'H': 26, u'C': 15, u'O': 6}","InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3",0,[26],[],CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,[0]
C13871,KEGG,"{u'e-': 424, u'H': 74, u'C': 45, u'O': 10}","InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38?,39-,42+,43+,44-,45-/m1/s1",2,"[72, 73, 74]","[13.2, 12.21]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,"[-2, -1, 0]"
C13872,KEGG,"{u'e-': 736, u'H': 172, u'C': 86, u'O': 6}","InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85?,86?/m1/s1",0,[172],[],C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1,[0]
C13874,KEGG,"{u'e-': 908, u'H': 192, u'C': 98, u'O': 16}","InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88?,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-/m1/s1",4,"[188, 189, 190, 191, 192]","[13.45, 12.98, 12.43, 11.91]",C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1,"[-4, -3, -2, -1, 0]"
C13875,KEGG,"{u'e-': 420, u'C': 42, u'H': 82, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-",0,"[82, 83]",[1.86],CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[0, 1]"
C13876,KEGG,"{u'e-': 412, u'C': 42, u'H': 82, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)50-40(39-49-51(46,47)37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-",0,"[82, 83]",[1.34],CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])CC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[0, 1]"
C13877,KEGG,"{u'e-': 396, u'C': 39, u'H': 76, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-",1,"[75, 76, 77]","[10.0, 1.87]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-1, 0, 1]"
C13878,KEGG,"{u'e-': 388, u'C': 39, u'H': 76, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)47-37(36-46-48(43,44)34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-",1,"[75, 76, 77]","[11.01, 1.13]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])CC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-1, 0, 1]"
C13880,KEGG,"{u'e-': 418, u'C': 40, u'H': 75, u'O': 10, u'N': 1, u'P': 1}","InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36?,37-/m0/s1",1,"[74, 75, 76, 77]","[9.38, 2.18, 1.47]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-2, -1, 0, 1]"
C13881,KEGG,"{u'e-': 54, u'Ba': 1}",InChI=1S/Ba/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ba+2],"[2, 3, 4, 5, 6]"
C13883,KEGG,"{u'e-': 412, u'H': 76, u'C': 40, u'O': 10, u'P': 1}","InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-",1,"[75, 76, 77]","[13.64, 1.89]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-2, -1, 0]"
C13884,KEGG,"{u'e-': 36, u'Sr': 1}",InChI=1S/Sr/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Sr+2],"[2, 3, 4, 5, 6]"
C13885,KEGG,"{u'e-': 452, u'H': 75, u'C': 40, u'O': 13, u'P': 2}","InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-",1,"[74, 75, 76, 77, 78]","[13.7, 6.53, 2.04, 1.35]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-4, -3, -2, -1, 0]"
C13888,KEGG,"{u'e-': 458, u'H': 80, u'C': 43, u'O': 13, u'P': 1}","InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35?,38-,39-,40+,41-,42-,43-/m1/s1",3,"[77, 78, 79, 80, 81]","[13.72, 13.0, 12.36, 1.83]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-4, -3, -2, -1, 0]"
C13889,KEGG,"{u'e-': 372, u'H': 69, u'C': 37, u'O': 8, u'P': 1}","InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-",0,"[69, 70, 71]","[6.34, 1.32]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-2, -1, 0]"
C13890,KEGG,"{u'e-': 412, u'H': 70, u'C': 37, u'O': 11, u'P': 2}","InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-",1,"[69, 70, 71, 72]","[7.42, 3.21, 1.77]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OP(=O)(O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-3, -2, -1, 0]"
C13891,KEGG,"{u'e-': 452, u'C': 36, u'H': 63, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28?,29-,33-,34-,35-/m1/s1",1,"[62, 63, 64, 65, 66, 67]","[12.57, 5.92, 3.34, 2.54, 1.77]",CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCC,"[-3, -2, -1, 0, 1, 2]"
C13892,KEGG,"{u'e-': 530, u'C': 46, u'H': 81, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b18-17-/t38?,39-,43-,44-,45-/m1/s1",1,"[80, 81, 82, 83, 84, 85]","[12.57, 5.92, 3.34, 2.54, 1.77]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[-3, -2, -1, 0, 1, 2]"
C13894,KEGG,"{u'e-': 414, u'C': 42, u'H': 84, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/p+1/b22-20-",0,"[84, 85]",[1.86],CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[0, 1]"
C13895,KEGG,"{u'e-': 396, u'C': 40, u'H': 78, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-",0,"[78, 79]",[1.86],CCCCCCCCCCCC/C=C\OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[0, 1]"
C13896,KEGG,"{u'e-': 800, u'C': 88, u'H': 178, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C88H178NO9P/c1-71-29-17-33-75(5)41-25-49-83(13)57-62-93-68-87(67-90)95-64-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-63-94-69-88(70-98-99(91,92)97-66-61-89)96-65-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-88,90H,17-70,89H2,1-16H3,(H,91,92)/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88?/m1/s1",1,"[177, 178, 179]","[10.0, 1.87]",C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COP(=O)([O-])OCC[NH3+])COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1,"[-1, 0, 1]"
C13897,KEGG,"{u'e-': 896, u'C': 94, u'H': 190, u'O': 15, u'N': 1, u'P': 1}","InChI=1S/C94H190NO15P/c1-72-29-17-33-76(5)41-25-49-84(13)57-62-105-68-88(69-110-111(103,104)109-66-61-95)107-64-59-86(15)51-27-43-78(7)35-19-31-74(3)39-23-47-82(11)55-53-81(10)46-22-38-73(2)30-18-34-77(6)42-26-50-85(14)58-63-106-70-90(92(100)94(102,71-97)93(101)91(99)89(98)67-96)108-65-60-87(16)52-28-44-79(8)36-20-32-75(4)40-24-48-83(12)56-54-80(9)45-21-37-72/h72-93,96-102H,17-71,95H2,1-16H3,(H,103,104)/t72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84+,85+,86+,87+,88?,89?,90?,91?,92?,93?,94?/m1/s1",4,"[186, 187, 188, 189, 190, 191]","[13.54, 12.84, 11.87, 9.99, 1.87]",C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(COP(=O)([O-])OCC[NH3+])COCC[C@@H](C)CCC1)C(O)C(O)(CO)C(O)C(O)C(O)CO,"[-4, -3, -2, -1, 0, 1]"
C13898,KEGG,"{u'e-': 362, u'C': 32, u'H': 59, u'O': 11, u'N': 1, u'P': 1}","InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/b23-22+",0,"[59, 60, 61]","[4.18, 1.85]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C(=O)[O-],"[-1, 0, 1]"
C13900,KEGG,"{u'e-': 360, u'C': 32, u'H': 57, u'O': 11, u'N': 1, u'P': 1}","InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/b23-22+",0,"[57, 58, 59]","[3.33, 1.84]",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)C=CC(=O)[O-],"[-1, 0, 1]"
C13901,KEGG,"{u'e-': 354, u'C': 32, u'H': 60, u'O': 10, u'N': 1, u'P': 1}","InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+",0,"[60, 61]",[1.86],CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=O,"[0, 1]"
C13902,KEGG,"{u'e-': 352, u'C': 32, u'H': 58, u'O': 10, u'N': 1, u'P': 1}","InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/b21-19+",0,"[58, 59]",[1.86],CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)C=CC=O,"[0, 1]"
C13903,KEGG,"{u'e-': 266, u'C': 24, u'H': 52, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3",1,"[51, 52, 53]","[13.68, 1.86]",CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,"[-1, 0, 1]"
C13906,KEGG,"{u'e-': 206, u'C': 20, u'F': 1, u'H': 24, u'O': 4, u'N': 3}","InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m1/s1",1,"[23, 24, 25]","[9.56, 5.69]",C[NH2+][C@@H]1CCCN(C1)c1c(F)cc2c(=O)c(cn(C3CC3)c2c1OC)C(=O)[O-],"[-1, 0, 1]"
C13907,KEGG,"{u'e-': 616, u'C': 52, u'H': 96, u'O': 20, u'N': 2, u'P': 2}","InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39+,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1",2,"[94, 95, 96, 97, 98, 99, 100, 101, 102]","[13.57, 12.92, 6.42, 5.88, 5.3, 4.77, 1.28, 0.67]",CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C13908,KEGG,"{u'e-': 986, u'C': 94, u'H': 174, u'O': 25, u'N': 2, u'P': 2}","InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75?,76?,77?,78?,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1",1,"[173, 174, 175, 176, 177, 178, 179, 180]","[13.05, 6.34, 5.77, 5.23, 4.71, 1.21, 0.55]",CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13909,KEGG,"{u'e-': 1120, u'C': 110, u'H': 204, u'O': 26, u'N': 2, u'P': 2}","InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90?,91?,92?,93?,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1",1,"[203, 204, 205, 206, 207, 208, 209, 210]","[13.05, 6.34, 5.77, 5.23, 4.71, 1.21, 0.55]",CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C13910,KEGG,"{u'e-': 102, u'H': 19, u'C': 11, u'O': 2}","InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)",0,"[19, 20]",[5.02],[O-]C(=O)CCCCCCCCC=C,"[-1, 0]"
C13914,KEGG,"{u'e-': 184, u'H': 42, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1",1,"[41, 42]",[8.91],CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C,"[0, 1]"
C13915,KEGG,"{u'e-': 154, u'H': 36, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/t15-,16+/m0/s1",1,"[35, 36]",[9.29],CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO,"[0, 1]"
C13916,KEGG,"{u'e-': 286, u'H': 63, u'C': 32, u'O': 3, u'N': 1}","InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1",0,"[63, 64, 65]","[6.16, 3.08]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC,"[0, 1, 2]"
C13918,KEGG,"{u'e-': 568, u'H': 125, u'C': 66, u'O': 5, u'N': 1}","InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1",0,"[125, 126, 127]","[6.16, 3.08]",CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"[0, 1, 2]"
C13920,KEGG,{},,0,[0],[],,[0]
C13921,KEGG,{},,0,[0],[],,[0]
C13922,KEGG,{},,0,[0],[],,[0]
C13923,KEGG,{},,0,[0],[],,[0]
C13924,KEGG,{},,0,[0],[],,[0]
C13925,KEGG,{},,0,[0],[],,[0]
C13926,KEGG,{},,0,[0],[],,[0]
C13927,KEGG,"{u'e-': 344, u'H': 56, u'C': 29, u'O': 6, u'N': 10}","InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1",4,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[12.25, 10.92, 9.08, 8.47, 5.79, 4.96, 4.05, 3.44]",NC(=O)C[C@H](NC(=O)Cc1c(O)cc(O)cc1)C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C13929,KEGG,"{u'e-': 356, u'H': 57, u'C': 31, u'O': 5, u'N': 11}","InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/t22-,24-/m0/s1",4,"[53, 54, 55, 56, 57, 58, 59, 60, 61]","[12.25, 10.92, 9.08, 8.47, 5.78, 5.15, 4.15, 3.57]",NC(=O)C[C@H](NC(=O)Cc1c[nH]c2cccc(O)c12)C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C13931,KEGG,"{u'e-': 306, u'H': 50, u'C': 27, u'O': 6, u'N': 7}","InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1",4,"[46, 47, 48, 49, 50, 51, 52, 53]","[12.72, 11.0, 10.37, 8.44, 5.67, 5.06, 3.59]",NC(=O)C[C@H](NC(=O)Cc1c(O)cc(O)cc1)C(=O)NCCCCCNC(=O)CC[NH2+]CCCC[NH2+]CCC[NH3+],"[-1, 0, 1, 2, 3, 4, 5, 6]"
C13932,KEGG,{},,0,[0],[],,[0]
C13937,KEGG,"{u'e-': 696, u'C': 63, u'H': 121, u'O': 21, u'N': 2, u'P': 1}","InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60?,61+,62+,63?/m0/s1",4,"[117, 118, 119, 120, 121, 122, 123, 124]","[13.64, 12.75, 12.3, 11.83, 5.81, 2.67, 1.78]",CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C13938,KEGG,"{u'e-': 696, u'C': 63, u'H': 121, u'O': 21, u'N': 2, u'P': 1}","InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1",4,"[117, 118, 119, 120, 121, 122, 123, 124]","[13.64, 12.75, 12.3, 11.83, 5.81, 2.67, 1.78]",CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C13940,KEGG,"{u'e-': 450, u'H': 36, u'C': 42, u'O': 20}","InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.29, 12.58, 12.03, 10.26, 8.98, 8.38, 3.83, 3.23]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(cc2O)C(=O)[O-])C3C2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3)C(=O)c3c2cc(cc3O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C13945,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",0,"[17, 18]",[3.6],CCCCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C13946,KEGG,"{u'e-': 158, u'H': 31, u'C': 17, u'O': 3}","InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/b12-11-",0,"[31, 32]",[4.26],CCCCCCCCC/C=C\CCCC(OC)C(=O)[O-],"[-1, 0]"
C13947,KEGG,"{u'e-': 160, u'H': 33, u'C': 17, u'O': 3}","InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)",0,"[33, 34]",[4.32],CCCCCCCCCCCCCCC(OC)C(=O)[O-],"[-1, 0]"
C13948,KEGG,"{u'e-': 152, u'H': 30, u'C': 16, u'O': 2, u'F': 1}","InChI=1S/C16H31FO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)",0,"[30, 31]",[4.95],[O-]C(=O)CCCCCCCCCCCCCCCF,"[-1, 0]"
C13949,KEGG,"{u'e-': 168, u'H': 30, u'C': 16, u'O': 3, u'Cl': 1}","InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)",0,"[30, 31]",[4.63],CCCCCCC(O)C(Cl)CCCCCCCC(=O)[O-],"[-1, 0]"
C13952,KEGG,"{u'e-': 322, u'C': 17, u'H': 22, u'O': 18, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.33, 12.61, 7.59, 5.59, 3.6, 2.94, 1.72]",CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C13958,KEGG,"{u'e-': 178, u'H': 30, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+",0,"[30, 31]",[4.99],CCCCC/C=C(\C/C=C\CCCCCCCC(=O)[O-])/N(=O)=O,"[-1, 0]"
C13962,KEGG,"{u'e-': 218, u'C': 15, u'Cl': 2, u'H': 15, u'O': 8, u'N': 2}","InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-1/t10-,13-;/m1./s1",1,"[14, 15, 16, 17, 18]","[13.64, 3.74, 2.12, 0.06]",O[C@@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)c1ccc(cc1)N(=O)=O,"[-2, -1, 0, 1, 2]"
C13963,KEGG,"{u'e-': 212, u'H': 34, u'C': 23, u'O': 5}","InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1",0,[34],[],CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,[0]
C13964,KEGG,"{u'e-': 72, u'H': 6, u'C': 3, u'O': 4, u'P': 1}","InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1",1,"[5, 6, 7]","[7.82, 1.25]",C[C@@H]1O[C@@H]1P(=O)(O)[O-],"[-2, -1, 0]"
C13967,KEGG,"{u'e-': 198, u'C': 17, u'H': 16, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1",0,"[16, 17, 18, 19, 20]","[4.28, 3.55, 2.95, 0.12]",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2]"
C13968,KEGG,"{u'e-': 240, u'C': 18, u'H': 17, u'O': 5, u'N': 6, u'S': 2}","InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-1/t11-,13-,16-;/m1./s1",2,"[15, 16, 17, 18, 19]","[13.82, 12.77, 3.54, 2.83]",Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C13973,KEGG,"{u'e-': 200, u'C': 17, u'H': 19, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1",1,"[18, 19, 20, 21]","[13.59, 6.9, 2.96]",COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-],"[-2, -1, 0, 1]"
C13974,KEGG,"{u'e-': 440, u'H': 58, u'C': 46, u'O': 10, u'N': 4}","InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1",3,"[55, 56, 57, 58]","[10.85, 8.66, 8.02]",CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1c(OC)cc2N(C=O)[C@@H]3[C@]4(CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(=O)C)[C@]3(O)C(=O)OC)c2c1,"[-1, 0, 1, 2]"
C13976,KEGG,"{u'e-': 238, u'C': 23, u'H': 21, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1",0,"[21, 22, 23, 24]","[3.67, 3.02, 0.13]",CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C13978,KEGG,"{u'e-': 252, u'C': 24, u'H': 24, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1",1,"[23, 24, 25]","[8.63, 2.73]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12,"[0, 1, 2]"
C13980,KEGG,"{u'e-': 206, u'C': 19, u'H': 22, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1",0,"[22, 23, 24]","[5.47, 3.63]",CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1]"
C13993,KEGG,"{u'e-': 174, u'C': 17, u'F': 1, u'H': 18, u'O': 3, u'N': 3}","InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2",1,"[17, 18, 19]","[8.68, 5.76]",[O-]C(=O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,"[-1, 0, 1]"
C14001,KEGG,"{u'e-': 122, u'C': 8, u'H': 10, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1",0,"[10, 11]",[3.09],CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)[O-],"[-1, 0]"
C14002,KEGG,"{u'e-': 220, u'C': 18, u'H': 35, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1",3,"[32, 33, 34, 35, 36, 37]","[13.39, 12.5, 8.41, 3.24, 0.75]",CCC[C@@H]1C[C@H]([NH+](C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3]"
C14007,KEGG,"{u'e-': 296, u'C': 17, u'H': 15, u'O': 8, u'N': 7, u'S': 4}","InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1",1,"[14, 15, 16, 17, 18]","[11.31, 4.02, 3.39, 2.77]",CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)[O-])S2)[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc1nnnn1C,"[-3, -2, -1, 0, 1]"
C14010,KEGG,"{u'e-': 226, u'C': 19, u'Cl': 1, u'H': 17, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1",1,"[16, 17, 18, 19, 20]","[13.59, 5.64, 3.74, 0.11]",Cc1c(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c(no1)c1ccccc1Cl,"[-2, -1, 0, 1, 2]"
C14015,KEGG,"{u'e-': 138, u'H': 22, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)",1,"[21, 22]",[8.87],C[NH+](C)CCOC(c1ccccc1)c1ccccc1,"[0, 1]"
C14021,KEGG,"{u'e-': 200, u'C': 15, u'H': 14, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1",0,"[14, 15, 16, 17]","[4.53, 3.49, 2.86]",CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3cscc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1]"
C14029,KEGG,"{u'e-': 160, u'H': 27, u'C': 20, u'N': 2}","InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-",1,"[26, 27, 28]","[9.42, 0.07]",CC(CN1c2ccccc2CCc2ccccc12)C[NH+](C)C,"[0, 1, 2]"
C14034,KEGG,"{u'e-': 272, u'C': 23, u'H': 26, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1",0,"[26, 27, 28, 29]","[3.73, 3.12, 2.46]",CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c2ccccc2)C(=O)C1=O,"[-1, 0, 1, 2]"
C14039,KEGG,"{u'e-': 48, u'H': 2, u'C': 2, u'Cl': 2}",InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,0,[2],[],ClC(=C)Cl,[0]
C14040,KEGG,"{u'e-': 90, u'H': 7, u'C': 10, u'O': 2, u'N': 1}",InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,0,[7],[],O=N(=O)c1cccc2ccccc12,[0]
C14042,KEGG,"{u'I': 1, u'e-': 54}",InChI=1S/HI.Na/h1H;/q;+1/p-1,0,[0],[],[I-],[-1]
C14043,KEGG,"{u'e-': 158, u'H': 26, u'C': 18, u'O': 3}","InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1",0,[26],[],C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1,[0]
C14044,KEGG,"{u'e-': 208, u'H': 34, u'C': 25, u'O': 3}","InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1",0,[34],[],CC(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=O,[0]
C14045,KEGG,"{u'e-': 208, u'H': 34, u'C': 25, u'O': 3}","InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1",0,[34],[],CC(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=O,[0]
C14049,KEGG,"{u'e-': 442, u'H': 59, u'C': 42, u'O': 16}","InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1",3,"[56, 57, 58, 59, 60, 61, 62]","[13.54, 12.98, 12.25, 4.5, 3.57, 2.96]",CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)[O-])O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C14053,KEGG,"{u'e-': 302, u'H': 42, u'C': 31, u'O': 5, u'N': 5}","InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30?,31+;/m1./s1",2,"[40, 41, 42, 43]","[9.75, 8.68, 4.82]",CC(C)[C@@H]1N2C(=O)C(NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)[NH+](C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C,"[-1, 0, 1, 2]"
C14054,KEGG,"{u'e-': 310, u'H': 44, u'C': 32, u'O': 5, u'N': 5}","InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18-,20+,22+,24+,25-,27-,31?,32-;/m0./s1",2,"[42, 43, 44, 45]","[9.75, 8.68, 4.84]",CC[C@H](C)[C@@H]1N2C(=O)C(NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)[NH+](C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C,"[-1, 0, 1, 2]"
C14055,KEGG,{},,0,[0],[],,[0]
C14056,KEGG,"{u'e-': 426, u'H': 68, u'C': 40, u'O': 14, u'N': 1}","InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32?,33-,34-,35-,36?,37+,38+,39?,40-/m1/s1",3,"[65, 66, 67, 68]","[13.57, 12.68, 7.9]",CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C,"[-2, -1, 0, 1]"
C14057,KEGG,"{u'e-': 440, u'H': 68, u'C': 41, u'O': 15, u'N': 1}","InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/b13-12+,17-14+/t23-,24-,25-,26+,28+,29+,30-,33?,34-,35-,36-,37?,38+,39+,40?,41-/m1/s1",3,"[65, 66, 67, 68]","[13.82, 12.71, 7.9]",CCCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C,"[-2, -1, 0, 1]"
C14058,KEGG,"{u'e-': 418, u'H': 66, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/b12-11+,16-13+/t22-,23-,24-,25+,26+,27+,28-,31?,32-,33-,34-,35?,36+,37+,38?,39-/m1/s1",3,"[63, 64, 65, 66]","[13.57, 12.68, 7.9]",CCCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C,"[-2, -1, 0, 1]"
C14059,KEGG,"{u'e-': 432, u'H': 66, u'C': 40, u'O': 15, u'N': 1}","InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32?,33-,34-,35-,36?,37+,38+,39?,40-/m1/s1",3,"[63, 64, 65, 66]","[13.82, 12.71, 7.9]",CCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C,"[-2, -1, 0, 1]"
C14060,KEGG,"{u'e-': 410, u'H': 64, u'C': 38, u'O': 14, u'N': 1}","InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30?,31-,32-,33-,34?,35+,36+,37?,38-/m1/s1",3,"[61, 62, 63, 64]","[13.57, 12.68, 7.9]",CCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C,"[-2, -1, 0, 1]"
C14061,KEGG,"{u'e-': 424, u'H': 64, u'C': 39, u'O': 15, u'N': 1}","InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31?,32-,33-,34-,35?,36+,37+,38?,39-/m1/s1",3,"[61, 62, 63, 64]","[13.82, 12.71, 7.9]",CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(=O)C,"[-2, -1, 0, 1]"
C14062,KEGG,"{u'e-': 402, u'H': 62, u'C': 37, u'O': 14, u'N': 1}","InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29?,30-,31-,32-,33?,34+,35+,36?,37-/m1/s1",3,"[59, 60, 61, 62]","[13.57, 12.68, 7.9]",CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)C1OC1O[C@H](C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C,"[-2, -1, 0, 1]"
C14063,KEGG,"{u'e-': 434, u'H': 70, u'C': 41, u'O': 14, u'N': 1}","InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33?,34-,35-,36-,37?,38+,39+,40?,41-/m1/s1",3,"[67, 68, 69, 70]","[13.57, 12.68, 7.9]",CCCCCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C,"[-2, -1, 0, 1]"
C14064,KEGG,{},,0,[0],[],,[0]
C14077,KEGG,"{u'e-': 266, u'H': 18, u'C': 32, u'N': 8}","InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)",1,"[17, 18, 19, 20, 21]","[13.92, 5.52, 2.52, 1.67]",[nH]1c2=Nc3c4ccccc4c([nH]3)N=C3N=C(N=C4N=C(N=c1c1ccccc21)c1ccccc41)c1ccccc31,"[-1, 0, 1, 2, 3]"
C14078,KEGG,"{u'e-': 338, u'C': 32, u'H': 22, u'O': 6, u'N': 6, u'S': 2}","InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2",0,"[22, 23]",[0.45],Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2ccccc2c(c1)S(=O)(=O)[O-],"[-2, -1]"
C14079,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1",4,"[10, 11, 12, 13, 14]","[12.65, 10.8, 9.62, 9.0]",O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C14081,KEGG,"{u'e-': 108, u'C': 10, u'H': 10, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H",1,"[9, 10, 11]","[9.72, 3.43]",Cc1cc(O)c(Nc2nccs2)cc1,"[-1, 0, 1]"
C14082,KEGG,"{u'e-': 76, u'H': 10, u'C': 11}","InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",0,[10],[],Cc1cccc2ccccc12,[0]
C14083,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1",1,"[11, 12]",[13.21],Cc1c2[C@@H](O)[C@@H](O)C=Cc2ccc1,"[-1, 0]"
C14084,KEGG,"{u'e-': 92, u'H': 10, u'C': 11, u'O': 2}","InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3",2,"[8, 9, 10]","[12.51, 9.07]",Cc1c2c(ccc(O)c2O)ccc1,"[-2, -1, 0]"
C14085,KEGG,"{u'e-': 108, u'H': 12, u'C': 12, u'O': 3}","InChI=1S/C12H12O3/c1-8-4-3-5-10-6-7-12(14,9(2)13)15-11(8)10/h3-7,14H,1-2H3",1,"[11, 12]",[9.79],CC(=O)C1(O)Oc2c(C)cccc2C=C1,"[-1, 0]"
C14086,KEGG,"{u'e-': 108, u'H': 9, u'C': 11, u'O': 4}","InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+",1,"[8, 9, 10]","[9.23, 3.09]",Cc1c(O)c(C=CC(=O)C(=O)[O-])ccc1,"[-2, -1, 0]"
C14087,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3",1,"[7, 8]",[8.77],Cc1c(O)c(C=O)ccc1,"[-1, 0]"
C14088,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",1,"[6, 7, 8]","[13.89, 2.8]",Cc1c(O)c(ccc1)C(=O)[O-],"[-2, -1, 0]"
C14089,KEGG,"{u'e-': 84, u'H': 10, u'C': 11, u'O': 1}","InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",0,[10],[],OCc1cccc2ccccc12,[0]
C14090,KEGG,"{u'e-': 82, u'H': 8, u'C': 11, u'O': 1}",InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,0,[8],[],O=Cc1cccc2ccccc12,[0]
C14091,KEGG,"{u'e-': 90, u'H': 7, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",0,"[7, 8]",[3.63],[O-]C(=O)c1cccc2ccccc12,"[-1, 0]"
C14092,KEGG,"{u'e-': 108, u'H': 9, u'C': 11, u'O': 4}","InChI=1S/C11H10O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,8,10,12-13H,(H,14,15)/t8-,10-/m0/s1",1,"[8, 9, 10]","[13.17, 3.62]",O[C@H]1C=Cc2c([C@H]1O)c(ccc2)C(=O)[O-],"[-2, -1, 0]"
C14093,KEGG,"{u'e-': 106, u'H': 7, u'C': 11, u'O': 4}","InChI=1S/C11H8O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,12-13H,(H,14,15)",2,"[5, 6, 7, 8]","[12.46, 9.01, 3.36]",Oc1c(O)c2c(cccc2cc1)C(=O)[O-],"[-3, -2, -1, 0]"
C14094,KEGG,"{u'e-': 122, u'H': 6, u'C': 11, u'O': 6}","InChI=1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)",1,"[5, 6, 7, 8]","[10.64, 3.62, 2.32]",OC1(Oc2c(cccc2C(=O)[O-])C=C1)C(=O)[O-],"[-3, -2, -1, 0]"
C14095,KEGG,"{u'e-': 122, u'H': 6, u'C': 11, u'O': 6}","InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+",1,"[5, 6, 7, 8]","[12.23, 2.9, 2.24]",Oc1c(C=CC(=O)C(=O)[O-])cccc1C(=O)[O-],"[-3, -2, -1, 0]"
C14096,KEGG,"{u'e-': 86, u'H': 5, u'C': 8, u'O': 4}","InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)",1,"[4, 5, 6]","[10.72, 2.64]",Oc1c(C=O)cccc1C(=O)[O-],"[-2, -1, 0]"
C14097,KEGG,"{u'e-': 94, u'H': 4, u'C': 8, u'O': 5}","InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",1,"[3, 4, 5, 6]","[11.03, 3.09, 2.27]",Oc1c(cccc1C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C14098,KEGG,"{u'e-': 76, u'H': 10, u'C': 11}","InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",0,[10],[],Cc1cc2ccccc2cc1,[0]
C14099,KEGG,"{u'e-': 82, u'H': 8, u'C': 11, u'O': 1}",InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,0,[8],[],O=Cc1cc2ccccc2cc1,[0]
C14100,KEGG,"{u'e-': 86, u'H': 5, u'C': 8, u'O': 4}","InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)",1,"[4, 5, 6]","[12.32, 2.51]",Oc1c(ccc(C=O)c1)C(=O)[O-],"[-2, -1, 0]"
C14101,KEGG,"{u'e-': 90, u'H': 7, u'C': 11, u'O': 2}","InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",0,"[7, 8]",[3.99],[O-]C(=O)c1cc2ccccc2cc1,"[-1, 0]"
C14102,KEGG,"{u'e-': 94, u'H': 12, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1",1,"[11, 12]",[13.22],Cc1cc2c(C=C[C@H](O)[C@@H]2O)cc1,"[-1, 0]"
C14103,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",1,"[6, 7, 8]","[13.3, 2.99]",Cc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0]"
C14104,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,10-14H,6H2/t10-,11+/m0/s1",1,"[11, 12]",[13.17],OCc1cc2c(C=C[C@H](O)[C@@H]2O)cc1,"[-1, 0]"
C14105,KEGG,"{u'e-': 100, u'H': 10, u'C': 11, u'O': 3}","InChI=1S/C11H10O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,12-14H,6H2",2,"[8, 9, 10]","[12.48, 9.02]",OCc1ccc2ccc(O)c(O)c2c1,"[-2, -1, 0]"
C14106,KEGG,"{u'e-': 116, u'H': 9, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c12-6-7-1-2-8-3-4-11(15,10(13)14)16-9(8)5-7/h1-5,12,15H,6H2,(H,13,14)",1,"[8, 9, 10]","[10.64, 2.77]",OCc1cc2c(cc1)C=CC(O)(O2)C(=O)[O-],"[-2, -1, 0]"
C14107,KEGG,"{u'e-': 116, u'H': 9, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3+",1,"[8, 9, 10]","[8.71, 2.77]",OCc1cc(O)c(C=CC(=O)C(=O)[O-])cc1,"[-2, -1, 0]"
C14108,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2",1,"[7, 8]",[8.24],OCc1cc(O)c(C=O)cc1,"[-1, 0]"
C14109,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)",1,"[6, 7, 8]","[12.92, 2.78]",OCc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0]"
C14110,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'O': 3}","InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2",2,"[6, 7, 8]","[12.67, 9.22]",OCc1cc(O)c(O)cc1,"[-2, -1, 0]"
C14111,KEGG,"{u'e-': 94, u'H': 11, u'C': 11, u'O': 2}","InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)",0,"[11, 12]",[4.24],[O-]C(=O)c1cc2c(CCCC2)cc1,"[-1, 0]"
C14112,KEGG,"{u'e-': 100, u'H': 12, u'C': 9, u'O': 4}","InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m0/s1",0,"[12, 13, 14]","[4.77, 4.03]",[O-]C(=O)C[C@@H]1CCCC[C@@H]1C(=O)[O-],"[-2, -1, 0]"
C14113,KEGG,"{u'e-': 100, u'H': 17, u'C': 11, u'O': 2}","InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)",0,"[17, 18]",[4.86],[O-]C(=O)C1CCC2CCCCC2C1,"[-1, 0]"
C14114,KEGG,"{u'e-': 72, u'H': 12, u'C': 10}","InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",0,[12],[],C1CCc2ccccc2C1,[0]
C14115,KEGG,"{u'e-': 136, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)",0,"[12, 13, 14]","[5.89, 4.42]",[O-]C(=O)CC(Cc1cc2ccccc2cc1)C(=O)[O-],"[-2, -1, 0]"
C14116,KEGG,"{u'e-': 526, u'C': 36, u'H': 43, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t23?,24-,28-,29-,30?,34-/m1/s1",0,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[6.12, 5.55, 4.95, 4.27, 3.69, 3.09, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])Cc1cc2ccccc2cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14117,KEGG,"{u'e-': 524, u'C': 36, u'H': 41, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C36H46N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13-14,18-19,24,28-30,34,47-48H,9-12,15-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b23-14+/t24-,28-,29-,30?,34-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.11, 5.53, 4.93, 4.21, 3.66, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=Cc1cc2ccccc2cc1)CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14118,KEGG,"{u'e-': 534, u'C': 36, u'H': 43, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t22?,23-,27?,28-,29-,30?,34-/m1/s1",0,"[43, 44, 45, 46, 47, 48, 49, 50, 51]","[6.09, 5.51, 4.92, 4.21, 3.66, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])C(O)c1cc2ccccc2cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14119,KEGG,"{u'e-': 532, u'C': 36, u'H': 41, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t22?,23-,28-,29-,30?,34-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.07, 5.46, 4.89, 4.12, 3.62, 3.06, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])C(=O)c1cc2ccccc2cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14120,KEGG,"{u'e-': 480, u'C': 32, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26?,30-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1cc2ccccc2cc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C14122,KEGG,"{u'e-': 288, u'C': 32, u'H': 32, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1",2,"[30, 31, 32, 33]","[13.61, 8.91, 1.57]",COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12,"[-1, 0, 1, 2]"
C14123,KEGG,"{u'e-': 260, u'C': 23, u'H': 31, u'O': 4, u'N': 4, u'S': 2}","InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)",1,"[30, 31, 32, 33]","[8.68, 3.91, 0.57]",CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1,"[0, 1, 2, 3]"
C14125,KEGG,"{u'e-': 300, u'C': 26, u'H': 37, u'O': 5, u'N': 5, u'S': 2}","InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/t21-/m0/s1",2,"[35, 36, 37, 38, 39, 40, 41]","[10.58, 9.96, 6.79, 3.45, 2.78, 0.64]",CC(C)c1c(sc(n1)N1CCC(CC1)C1CC[NH2+]CC1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14126,KEGG,"{u'e-': 218, u'C': 17, u'H': 14, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)",0,"[14, 15]",[6.76],COc1c(OC)cc(cc1)S(=O)(=O)[N-]c1nc(cs1)c1cc(ccc1)N(=O)=O,"[-1, 0]"
C14127,KEGG,"{u'e-': 240, u'C': 21, u'H': 31, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)",3,"[28, 29, 30, 31, 32, 33]","[10.32, 9.69, 7.56, 3.5, 2.06]",COc1c(OC)cc(C(=O)Nc2nc(cs2)C(=O)NCC[NH+](C(C)C)C(C)C)c(O)c1,"[-2, -1, 0, 1, 2, 3]"
C14128,KEGG,"{u'e-': 164, u'C': 14, u'Cl': 2, u'H': 9, u'N': 3, u'S': 1}","InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)",2,"[7, 8, 9, 10]","[9.9, 7.33, 4.31]",Nc1nc(c(s1)c1ccncc1)c1cc(Cl)c(Cl)cc1,"[-2, -1, 0, 1]"
C14129,KEGG,"{u'e-': 254, u'C': 27, u'F': 1, u'H': 28, u'Cl': 1, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1",0,"[28, 29]",[2.52],COc1cc(Cl)c(cc1C)c1c(C)sc(n1)N(CC#C)[C@@H](CC1CC1)c1cc(F)c(C)cc1,"[0, 1]"
C14130,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",1,"[13, 14]",[10.64],CC(C)(C)c1ccccc1O,"[-1, 0]"
C14131,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1",2,"[12, 13, 14]","[10.31, 9.63]",Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(O)c2,"[-2, -1, 0]"
C14132,KEGG,"{u'e-': 114, u'H': 22, u'C': 14, u'O': 1}","InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3",1,"[21, 22]",[10.31],CCCCCCCCc1ccc(O)cc1,"[-1, 0]"
C14133,KEGG,"{u'e-': 160, u'H': 8, u'C': 14, u'Cl': 4}",InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H,0,[8],[],ClC(=C(c1ccc(Cl)cc1)c1ccccc1Cl)Cl,[0]
C14134,KEGG,"{u'e-': 136, u'H': 16, u'C': 20}",InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,0,[16],[],C(=C(c1ccccc1)c1ccccc1)c1ccccc1,[0]
C14135,KEGG,"{u'e-': 138, u'H': 22, u'C': 17, u'N': 2}","InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3",0,"[22, 23, 24]","[5.44, 4.83]",CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,"[0, 1, 2]"
C14136,KEGG,"{u'e-': 162, u'H': 11, u'C': 14, u'O': 2, u'Cl': 3}","InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H",2,"[9, 10, 11]","[10.24, 9.63]",Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl,"[-2, -1, 0]"
C14137,KEGG,"{u'e-': 124, u'H': 10, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H",1,"[9, 10]",[9.14],Oc1cc2c(oc(cc2=O)c2ccccc2)cc1,"[-1, 0]"
C14138,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3",1,"[13, 14]",[10.49],CCC(C)c1ccccc1O,"[-1, 0]"
C14139,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3",1,"[13, 14]",[10.27],CCC(C)c1ccc(O)cc1,"[-1, 0]"
C14142,KEGG,"{u'e-': 74, u'H': 14, u'C': 10}","InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",0,[14],[],CCC(C)c1ccccc1,[0]
C14143,KEGG,"{u'e-': 468, u'C': 27, u'H': 39, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22?,26-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.17, 5.62, 4.96, 4.26, 3.68, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14144,KEGG,"{u'e-': 466, u'C': 27, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22?,26-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.16, 5.6, 4.95, 4.22, 3.67, 3.08, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14145,KEGG,"{u'e-': 476, u'C': 27, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m0/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.14, 5.58, 4.94, 4.18, 3.65, 3.07, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14146,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",0,[58],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(=CCCC1(C)C)C)/C)/C)/C)C,[0]
C14147,KEGG,"{u'e-': 88, u'H': 11, u'C': 6, u'N': 6}","InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)",1,"[10, 11, 12, 13, 14]","[11.04, 4.81, 4.46, 4.15]",Nc1nc(NC2CC2)[nH+]c(N)n1,"[0, 1, 2, 3, 4]"
C14148,KEGG,"{u'e-': 88, u'H': 9, u'C': 6, u'O': 1, u'N': 5}","InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)",2,"[7, 8, 9]","[8.47, 7.67]",Nc1nc(=O)nc(NC2CC2)[nH]1,"[-2, -1, 0]"
C14149,KEGG,"{u'e-': 88, u'H': 8, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)",1,"[7, 8, 9, 10]","[7.2, 5.91, 4.8]",O=c1[nH]c(=O)nc(NC2CC2)[nH]1,"[-1, 0, 1, 2]"
C14150,KEGG,"{u'e-': 32, u'H': 8, u'C': 3, u'N': 1}","InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2",1,"[7, 8]",[10.06],[NH3+]C1CC1,"[0, 1]"
C14151,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",1,"[45, 46]",[10.14],CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2,"[-1, 0]"
C14152,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21?,22?,28-/m1/s1",1,"[47, 48]",[10.47],CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2C,"[-1, 0]"
C14153,KEGG,"{u'e-': 234, u'H': 44, u'C': 29, u'O': 2}","InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1",1,"[43, 44]",[10.8],CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)c(C)c(O)c2C)/C)/C)C,"[-1, 0]"
C14154,KEGG,"{u'e-': 226, u'H': 42, u'C': 28, u'O': 2}","InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1",1,"[41, 42]",[10.47],CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2C)/C)/C)C,"[-1, 0]"
C14155,KEGG,"{u'e-': 226, u'H': 42, u'C': 28, u'O': 2}","InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1",1,"[41, 42]",[10.47],CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)/C)/C)C,"[-1, 0]"
C14156,KEGG,"{u'e-': 218, u'H': 40, u'C': 27, u'O': 2}","InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",1,"[39, 40]",[10.14],CC(=CCC/C(=C/CC/C(=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2)/C)/C)C,"[-1, 0]"
C14157,KEGG,"{u'e-': 238, u'H': 46, u'C': 28, u'O': 3}","InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1",1,"[45, 46]",[13.16],CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O,"[-1, 0]"
C14158,KEGG,"{u'e-': 246, u'H': 46, u'C': 28, u'O': 4}","InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1",1,"[45, 46]",[13.15],CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O,"[-1, 0]"
C14159,KEGG,"{u'e-': 238, u'H': 46, u'C': 28, u'O': 3}","InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1",1,"[45, 46]",[13.39],CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C14160,KEGG,"{u'e-': 238, u'H': 46, u'C': 28, u'O': 3}","InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1",1,"[45, 46]",[13.51],CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C,"[-1, 0]"
C14161,KEGG,"{u'e-': 186, u'H': 25, u'C': 20, u'O': 5}","InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1",0,"[25, 26]",[4.34],C[C@]12[C@H]3[C@H](C(=O)[O-])[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5,"[-1, 0]"
C14162,KEGG,"{u'e-': 178, u'H': 25, u'C': 20, u'O': 4}","InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14-,15-,18-,19-,20+/m1/s1",0,"[25, 26]",[4.44],C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C(=O)[O-],"[-1, 0]"
C14163,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H",1,"[9, 10]",[9.67],Oc1ccccc1C(=O)Oc1ccccc1,"[-1, 0]"
C14164,KEGG,"{u'e-': 250, u'C': 9, u'I': 3, u'H': 5, u'O': 3, u'N': 1}","InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)",0,"[5, 6, 7]","[4.46, 2.96]",CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I,"[-1, 0, 1]"
C14165,KEGG,"{u'e-': 288, u'C': 12, u'I': 3, u'H': 10, u'O': 4, u'N': 2}","InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)",0,"[10, 11, 12]","[4.55, 2.81]",CN(C(=O)C)c1c(I)c(C(=O)[O-])c(I)c(NC(=O)C)c1I,"[-1, 0, 1]"
C14166,KEGG,"{u'e-': 180, u'H': 28, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3",1,"[27, 28]",[8.78],COC(=O)C1(CC(C)(C)[NH+](C)C(C)(C)C1)OC(=O)c1ccccc1,"[0, 1]"
C14167,KEGG,"{u'e-': 134, u'H': 22, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3",1,"[21, 22]",[10.29],CC1CC(CC(C)(C)[NH2+]1)OC(=O)c1ccccc1,"[0, 1]"
C14168,KEGG,"{u'e-': 112, u'H': 18, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3",1,"[17, 18]",[9.46],C[NH+](C)CCCOC(=O)c1ccccc1,"[0, 1]"
C14169,KEGG,"{u'e-': 128, u'H': 22, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3",1,"[21, 22]",[8.91],CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1,"[0, 1]"
C14170,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3",1,"[8, 9, 10]","[9.93, 2.41]",COC(=O)c1c(O)cc(N)cc1,"[-1, 0, 1]"
C14171,KEGG,"{u'e-': 88, u'H': 9, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3",1,"[8, 9, 10]","[9.3, 2.94]",COC(=O)c1cc(N)c(O)cc1,"[-1, 0, 1]"
C14172,KEGG,"{u'e-': 142, u'H': 24, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3",1,"[23, 24]",[9.87],CC(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1,"[0, 1]"
C14173,KEGG,"{u'e-': 142, u'H': 24, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3",1,"[23, 24]",[9.64],CC1CCCC[NH+]1CCCOC(=O)c1ccccc1,"[0, 1]"
C14174,KEGG,"{u'e-': 168, u'H': 26, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3",1,"[25, 26]",[8.87],CC[NH+](CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1,"[0, 1]"
C14175,KEGG,"{u'e-': 118, u'H': 14, u'C': 12, u'O': 4}","InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",0,[14],[],CCOC(=O)c1ccccc1C(=O)OCC,[0]
C14176,KEGG,"{u'e-': 202, u'H': 6, u'C': 10, u'Cl': 8}","InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",0,[6],[],ClC1CC2C(C1Cl)C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,[0]
C14177,KEGG,"{u'e-': 142, u'C': 6, u'H': 15, u'O': 6, u'N': 4, u'P': 1}","InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1",2,"[13, 14, 15, 16, 17]","[11.77, 9.34, 2.3, 1.58]",NC(=[NH2+])NCCOP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C14178,KEGG,"{u'e-': 182, u'C': 6, u'H': 14, u'O': 9, u'N': 4, u'P': 2}","InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1",2,"[12, 13, 14, 15, 16, 17]","[10.84, 9.32, 3.75, 2.28, 1.58]",[NH3+][C@@H](COP(=O)([O-])OCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C14179,KEGG,"{u'e-': 72, u'H': 2, u'C': 2, u'S': 1, u'O': 5}","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",0,"[2, 3]",[2.93],[O-]C(=O)CS(=O)(=O)[O-],"[-2, -1]"
C14180,KEGG,"{u'e-': 178, u'C': 11, u'H': 18, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1",1,"[17, 18, 19, 20, 21, 22, 23]","[9.54, 5.66, 4.22, 3.35, 1.9, 1.35]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14181,KEGG,"{u'e-': 110, u'C': 7, u'H': 6, u'O': 2, u'N': 2, u'S': 2}","InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)",1,"[5, 6]",[7.47],NS(=O)(=O)c1nc2ccccc2s1,"[-1, 0]"
C14182,KEGG,"{u'e-': 122, u'C': 6, u'H': 8, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)",2,"[6, 7, 8]","[10.23, 9.44]",NS(=O)(=O)c1cc(ccc1)S(=O)(=O)N,"[-2, -1, 0]"
C14183,KEGG,"{u'e-': 166, u'H': 26, u'C': 18, u'O': 4}","InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1",0,[26],[],C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1,[0]
C14184,KEGG,"{u'e-': 264, u'C': 10, u'Cl': 12}","InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",0,[0],[],ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl,[0]
C14185,KEGG,"{u'e-': 184, u'H': 5, u'C': 10, u'Cl': 7}","InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",0,[5],[],ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,[0]
C14186,KEGG,"{u'e-': 122, u'H': 19, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",3,"[16, 17, 18, 19, 20]","[13.39, 7.77, 7.23, 3.87]",COc1nc(NC(C)C)nc(NC(C)C)n1,"[-3, -2, -1, 0, 1]"
C14187,KEGG,"{u'e-': 178, u'H': 9, u'C': 14, u'Cl': 5}","InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H",0,[9],[],Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl,[0]
C14188,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",1,"[13, 14]",[10.06],CC(C)(C)c1cc(O)ccc1,"[-1, 0]"
C14189,KEGG,"{u'e-': 138, u'H': 7, u'C': 12, u'O': 1, u'Cl': 3}","InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H",1,"[6, 7]",[9.62],Oc1ccc(cc1)c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C14190,KEGG,"{u'e-': 154, u'H': 6, u'C': 12, u'O': 1, u'Cl': 4}","InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H",1,"[5, 6]",[9.72],Oc1ccc(cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14191,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'O': 2, u'Cl': 1}","InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H",2,"[7, 8, 9]","[9.93, 8.83]",Oc1ccc(cc1)c1c(Cl)cc(O)cc1,"[-2, -1, 0]"
C14192,KEGG,"{u'e-': 122, u'H': 8, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H",1,"[7, 8]",[9.62],Oc1ccc(cc1)c1c(Cl)cccc1Cl,"[-1, 0]"
C14193,KEGG,"{u'e-': 122, u'H': 8, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H",1,"[7, 8]",[9.73],Oc1ccc(cc1)c1c(Cl)ccc(Cl)c1,"[-1, 0]"
C14194,KEGG,"{u'e-': 162, u'H': 4, u'C': 12, u'O': 2, u'Cl': 4}","InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H",0,"[4, 5, 6]","[6.79, 6.11]",[O-]c1c(Cl)cc(cc1Cl)c1cc(Cl)c([O-])c(Cl)c1,"[-2, -1, 0]"
C14195,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 1, u'Cl': 1}","InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H",1,"[8, 9]",[9.89],Oc1ccc(cc1)c1ccc(Cl)cc1,"[-1, 0]"
C14196,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'O': 2, u'Cl': 4}","InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H",1,"[4, 5, 6]","[9.7, 5.53]",Oc1ccc(cc1)c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl,"[-2, -1, 0]"
C14197,KEGG,"{u'e-': 186, u'H': 3, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H",0,"[3, 4]",[6.52],[O-]c1c(Cl)c(Cl)c(c(Cl)c1)c1c(Cl)ccc(Cl)c1Cl,"[-1, 0]"
C14198,KEGG,"{u'e-': 186, u'H': 3, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H",0,"[3, 4]",[6.54],[O-]c1c(Cl)c(Cl)c(c(Cl)c1)c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C14199,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H,0,[6],[],Clc1cc(c(Cl)cc1)c1c(Cl)ccc(Cl)c1,[0]
C14200,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",1,"[13, 14]",[10.24],CC(C)(C)c1ccc(O)cc1,"[-1, 0]"
C14201,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,0,[4],[],Clc1cc(Cl)c(Cl)cc1c1cc(Cl)c(Cl)cc1Cl,[0]
C14202,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H,0,[4],[],Clc1cc(Cl)c(c(Cl)c1)c1c(Cl)cc(Cl)cc1Cl,[0]
C14203,KEGG,"{u'e-': 186, u'H': 3, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H",0,"[3, 4]",[6.52],[O-]c1c(Cl)cc(Cl)c(Cl)c1c1c(Cl)c(Cl)cc(Cl)c1,"[-1, 0]"
C14204,KEGG,"{u'e-': 150, u'C': 11, u'F': 3, u'H': 11, u'O': 4, u'N': 2}","InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)",0,"[11, 12, 13]","[2.22, 0.05]",CC(C)(O)C(=O)Nc1cc(c(cc1)N(=O)=O)C(F)(F)F,"[0, 1, 2]"
C14205,KEGG,"{u'e-': 114, u'H': 22, u'C': 14, u'O': 1}","InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",1,"[21, 22]",[10.23],CC(C)(C)CC(C)(C)c1ccc(O)cc1,"[-1, 0]"
C14206,KEGG,"{u'e-': 156, u'C': 12, u'Cl': 2, u'H': 10, u'O': 4, u'N': 1}","InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)",0,"[10, 11, 12]","[3.33, 2.57]",CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(=O)[O-],"[-1, 0, 1]"
C14207,KEGG,"{u'e-': 134, u'C': 11, u'Cl': 2, u'H': 11, u'O': 2, u'N': 1}","InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)",1,"[10, 11, 12, 13]","[13.86, 2.3, 0.24]",CC(O)(C=C)C(=O)Nc1cc(Cl)cc(Cl)c1,"[-1, 0, 1, 2]"
C14208,KEGG,"{u'e-': 178, u'H': 30, u'C': 22, u'O': 2}","InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1",0,[30],[],CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C,[0]
C14209,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1",2,"[22, 23, 24]","[13.07, 9.69]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4O)[C@@H]1CC[C@@H]2O,"[-2, -1, 0]"
C14210,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14211,KEGG,"{u'e-': 166, u'H': 20, u'C': 19, u'O': 4}","InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3",0,[20],[],CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,[0]
C14212,KEGG,"{u'e-': 228, u'H': 32, u'C': 29, u'O': 2, u'N': 1}","InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3",1,"[31, 32]",[8.95],COc1cc2c(cc1)C(=C(CC2)c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1,"[0, 1]"
C14213,KEGG,"{u'e-': 152, u'H': 14, u'C': 19, u'O': 3}","InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",2,"[12, 13, 14]","[9.24, 8.64]",Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1,"[-2, -1, 0]"
C14214,KEGG,"{u'e-': 150, u'H': 22, u'C': 16, u'O': 4}","InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",0,[22],[],CCCCOC(=O)c1ccccc1C(=O)OCCCC,[0]
C14215,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H",2,"[8, 9, 10]","[8.72, 7.09]",Oc1cc(O)c(cc1)C(=O)c1ccccc1,"[-2, -1, 0]"
C14216,KEGG,"{u'e-': 130, u'H': 10, u'C': 12, u'S': 1, u'O': 4}","InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",2,"[8, 9, 10]","[8.03, 7.42]",Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,"[-2, -1, 0]"
C14217,KEGG,"{u'e-': 84, u'H': 12, u'C': 12}","InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3",0,[12],[],Cc1cc2cccc(C)c2cc1,[0]
C14218,KEGG,"{u'e-': 82, u'H': 18, u'C': 8, u'O': 2}","InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2",0,[18],[],OCCCCCCCCO,[0]
C14219,KEGG,"{u'e-': 66, u'H': 5, u'C': 6, u'O': 1, u'Cl': 1}","InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",1,"[4, 5]",[7.97],Oc1ccccc1Cl,"[-1, 0]"
C14220,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H",2,"[8, 9, 10]","[8.16, 7.55]",Oc1ccc(cc1)C(=O)c1ccc(O)cc1,"[-2, -1, 0]"
C14221,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2",1,"[11, 12]",[9.36],Oc1cc2c(OC(CC2=O)c2ccccc2)cc1,"[-1, 0]"
C14222,KEGG,"{u'e-': 120, u'H': 12, u'C': 18}",InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H,0,[12],[],c1ccc2c(ccc3c2ccc2ccccc32)c1,[0]
C14223,KEGG,"{u'e-': 168, u'H': 15, u'C': 20, u'O': 4}","InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)",2,"[13, 14, 15, 16]","[10.29, 9.68, 3.71]",Oc1ccc(cc1)C(c1ccc(O)cc1)c1ccccc1C(=O)[O-],"[-3, -2, -1, 0]"
C14224,KEGG,"{u'e-': 90, u'H': 10, u'C': 12, u'O': 1}","InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H",1,"[9, 10]",[9.89],Oc1ccc(cc1)c1ccccc1,"[-1, 0]"
C14225,KEGG,"{u'e-': 130, u'H': 18, u'C': 16, u'O': 2}","InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3",2,"[16, 17, 18]","[10.38, 9.77]",CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C14226,KEGG,"{u'e-': 90, u'H': 16, u'C': 11, u'O': 1}","InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3",1,"[15, 16]",[10.23],CCC(C)(C)c1ccc(O)cc1,"[-1, 0]"
C14227,KEGG,"{u'e-': 214, u'H': 38, u'C': 24, u'O': 4}","InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",0,[38],[],CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,[0]
C14228,KEGG,"{u'e-': 136, u'C': 8, u'H': 10, u'O': 5, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",0,[10],[],COP(=S)(OC)Oc1ccc(cc1)N(=O)=O,[0]
C14229,KEGG,"{u'e-': 112, u'C': 9, u'Cl': 2, u'H': 9, u'O': 1, u'N': 1}","InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)",0,"[9, 10, 11]","[4.36, 1.21]",CCC(=O)Nc1cc(Cl)c(Cl)cc1,"[0, 1, 2]"
C14230,KEGG,"{u'e-': 104, u'H': 10, u'C': 13, u'O': 2}","InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H",1,"[9, 10]",[7.85],Oc1ccc(cc1)C(=O)c1ccccc1,"[-1, 0]"
C14231,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+",1,"[11, 12]",[9.04],Oc1ccc(C=CC(=O)c2ccccc2)cc1,"[-1, 0]"
C14232,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+",1,"[11, 12]",[7.87],Oc1ccc(cc1)C(=O)C=Cc1ccccc1,"[-1, 0]"
C14233,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+",2,"[10, 11, 12]","[9.8, 9.2]",Oc1ccc(/C=C/c2ccc(O)cc2)cc1,"[-2, -1, 0]"
C14234,KEGG,"{u'e-': 128, u'H': 16, u'C': 16, u'O': 2}","InChI=1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+",2,"[14, 15, 16]","[9.74, 9.14]",C/C(=C(/C)\c1ccc(O)cc1)/c1ccc(O)cc1,"[-2, -1, 0]"
C14235,KEGG,"{u'e-': 170, u'H': 15, u'C': 18, u'O': 4, u'P': 1}","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",0,[15],[],O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,[0]
C14236,KEGG,"{u'e-': 114, u'H': 20, u'C': 13, u'O': 2}","InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3",1,"[19, 20]",[9.93],CCCCCCCOc1ccc(O)cc1,"[-1, 0]"
C14237,KEGG,"{u'e-': 152, u'H': 12, u'C': 15, u'O': 2, u'Cl': 2}","InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3",1,"[11, 12]",[9.18],COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1,"[-1, 0]"
C14238,KEGG,"{u'e-': 144, u'H': 10, u'C': 14, u'O': 2, u'Cl': 2}","InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H",2,"[8, 9, 10]","[9.49, 8.88]",Oc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1,"[-2, -1, 0]"
C14239,KEGG,"{u'e-': 140, u'H': 24, u'C': 18, u'O': 1}","InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@H]2O,[0]
C14240,KEGG,"{u'e-': 206, u'H': 42, u'C': 22, u'O': 4}","InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",0,[42],[],CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,[0]
C14241,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2",1,"[11, 12]",[9.47],Oc1ccc(cc1)C1CC(=O)c2ccccc2O1,"[-1, 0]"
C14242,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1",1,"[27, 28]",[13.49],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](C[C@](C)(O)[C@@H]3O)[C@@H]1CC2,"[-1, 0]"
C14243,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3",4,"[18, 19, 20, 21, 22]","[13.2, 12.6, 9.76, 9.16]",CCC(C(CC)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C14244,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2",1,"[11, 12]",[9.91],Oc1ccc(OCc2ccccc2)cc1,"[-1, 0]"
C14245,KEGG,"{u'e-': 146, u'H': 30, u'C': 18, u'O': 1}","InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3",1,"[29, 30]",[10.31],CCCCCCCCCCCCc1ccc(O)cc1,"[-1, 0]"
C14246,KEGG,"{u'e-': 114, u'H': 8, u'C': 12, u'Cl': 2}",InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,0,[8],[],Clc1ccc(cc1)c1ccccc1Cl,[0]
C14247,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H,0,[6],[],Clc1cc(Cl)c(cc1)c1c(Cl)cc(Cl)cc1,[0]
C14248,KEGG,"{u'e-': 114, u'H': 8, u'C': 12, u'Cl': 2}",InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,0,[8],[],Clc1ccc(cc1)c1ccc(Cl)cc1,[0]
C14249,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C,[0]
C14250,KEGG,"{u'e-': 160, u'H': 14, u'C': 16, u'O': 2, u'Cl': 2}","InChI=1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3",0,[14],[],COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(OC)cc1,[0]
C14251,KEGG,"{u'e-': 154, u'H': 22, u'C': 16, u'Si': 2, u'O': 1}","InChI=1S/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3",0,[22],[],C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1,[0]
C14252,KEGG,"{u'e-': 170, u'H': 26, u'C': 18, u'Si': 2, u'O': 1}","InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3",0,[26],[],C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1,[0]
C14253,KEGG,"{u'e-': 142, u'H': 26, u'C': 14, u'O': 4}","InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3",0,[26],[],CCCCOC(=O)CCCCC(=O)OCCCC,[0]
C14254,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14255,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1",0,[30],[],C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,[0]
C14256,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1",0,[26],[],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14257,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1",0,[24],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,[0]
C14258,KEGG,"{u'e-': 114, u'H': 16, u'C': 15, u'O': 1}","InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3",1,"[15, 16]",[10.08],CC(C)(c1ccccc1)c1ccc(O)cc1,"[-1, 0]"
C14259,KEGG,"{u'e-': 214, u'H': 34, u'C': 26, u'O': 3}","InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1,[0]
C14260,KEGG,"{u'e-': 142, u'H': 26, u'C': 14, u'O': 4}","InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3",0,[26],[],CC(C)COC(=O)CCCCC(=O)OCC(C)C,[0]
C14261,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1",0,[22],[],C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,[0]
C14262,KEGG,"{u'e-': 112, u'H': 15, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)",1,"[14, 15]",[13.06],CCOc1ccc(NC(=O)C(C)O)cc1,"[-1, 0]"
C14263,KEGG,"{u'e-': 124, u'H': 11, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2",0,[11],[],O=C1N(Cc2ccccc2)C(=O)c2ccccc12,[0]
C14264,KEGG,"{u'e-': 132, u'H': 11, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2",1,"[10, 11]",[9.49],Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1,"[-1, 0]"
C14265,KEGG,"{u'e-': 146, u'H': 10, u'C': 15, u'O': 4, u'N': 2}","InChI=1S/C15H10N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2",0,[10],[],O=C1N(Cc2ccc(cc2)N(=O)=O)C(=O)c2ccccc12,[0]
C14266,KEGG,"{u'e-': 110, u'C': 10, u'Cl': 1, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)",2,"[8, 9, 10]","[13.05, 10.7]",CC(=O)CC(=O)Nc1ccc(Cl)cc1,"[-2, -1, 0]"
C14267,KEGG,"{u'e-': 124, u'H': 7, u'C': 14, u'O': 4}","InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",1,"[6, 7, 8]","[7.6, 6.99]",Oc1cc2c(cc1)C(=O)c1c(ccc([O-])c1)C2=O,"[-2, -1, 0]"
C14268,KEGG,"{u'e-': 120, u'H': 6, u'C': 11, u'N': 2, u'Cl': 2}","InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H",0,[6],[],Clc1cccc(c2c[nH]cc2C#N)c1Cl,[0]
C14269,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1",0,[26],[],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14270,KEGG,"{u'e-': 66, u'H': 5, u'C': 6, u'O': 1, u'Cl': 1}","InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",1,"[4, 5]",[8.79],Oc1cccc(Cl)c1,"[-1, 0]"
C14271,KEGG,"{u'e-': 82, u'H': 18, u'C': 8, u'O': 2}","InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3",0,[18],[],CCCC(O)C(CC)CO,[0]
C14272,KEGG,"{u'e-': 72, u'H': 16, u'C': 8, u'O': 1}","InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3",0,[16],[],CCCCCC(O)C=C,[0]
C14273,KEGG,"{u'e-': 82, u'H': 18, u'C': 8, u'O': 2}","InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3",0,[18],[],CCCCCCC(O)CO,[0]
C14274,KEGG,"{u'e-': 128, u'H': 19, u'C': 14, u'O': 3}","InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)",0,"[19, 20]",[4.36],CCCCCCCOc1ccc(cc1)C(=O)[O-],"[-1, 0]"
C14275,KEGG,"{u'e-': 36, u'H': 4, u'C': 4, u'O': 1}",InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,0,[4],[],o1cccc1,[0]
C14276,KEGG,"{u'e-': 176, u'H': 24, u'C': 24, u'O': 1}","InChI=1S/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2",1,"[23, 24]",[10.25],Oc1ccc(cc1)C1CC(CC(C1)c1ccccc1)c1ccccc1,"[-1, 0]"
C14277,KEGG,"{u'e-': 120, u'H': 16, u'C': 16, u'O': 1}","InChI=1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2",0,[16],[],C1OCC(C1c1ccccc1)c1ccccc1,[0]
C14278,KEGG,"{u'e-': 146, u'H': 20, u'C': 21}","InChI=1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3",0,[20],[],CC(C(c1ccccc1)c1ccccc1)c1ccccc1,[0]
C14279,KEGG,"{u'e-': 50, u'H': 4, u'C': 5, u'O': 2}",InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,0,[4],[],O=Cc1ccco1,[0]
C14280,KEGG,"{u'e-': 92, u'H': 14, u'C': 9, u'O': 3}","InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3",0,[14],[],CCOC(OCC)c1ccco1,[0]
C14281,KEGG,"{u'e-': 72, u'H': 3, u'C': 5, u'O': 4, u'N': 1}",InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,0,[3],[],O=Cc1ccc(o1)N(=O)=O,[0]
C14282,KEGG,"{u'e-': 35, u'H': 3, u'C': 4, u'O': 1}",InChI=1S/C4H3O.ClH.Hg/c1-2-4-5-3-1;;/h1-3H;1H;/q;;+1/p-1,0,[3],[],o1[c]ccc1,[0]
C14283,KEGG,"{u'e-': 128, u'H': 11, u'C': 14, u'O': 4}","InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3",1,"[10, 11, 12]","[7.43, 6.78]",COc1cc([O-])c(cc1)C(=O)c1ccccc1O,"[-2, -1, 0]"
C14284,KEGG,"{u'e-': 112, u'H': 9, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H",1,"[8, 9, 10]","[7.47, 6.83]",Oc1ccccc1C(=O)c1ccccc1[O-],"[-2, -1, 0]"
C14285,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",1,"[11, 12]",[7.07],COc1cc(O)c(cc1)C(=O)c1ccccc1,"[-1, 0]"
C14286,KEGG,"{u'e-': 166, u'H': 14, u'C': 20, u'O': 4}","InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",2,"[12, 13, 14]","[9.76, 9.16]",Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1,"[-2, -1, 0]"
C14287,KEGG,"{u'e-': 234, u'H': 44, u'C': 29, u'O': 2}","InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3",2,"[42, 43, 44]","[11.69, 11.09]",CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,"[-2, -1, 0]"
C14288,KEGG,"{u'e-': 106, u'H': 14, u'C': 13, u'N': 2}","InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2",0,"[14, 15, 16]","[4.83, 3.92]",Nc1ccc(Cc2ccc(N)cc2)cc1,"[0, 1, 2]"
C14289,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2",0,[24],[],C1COc2ccccc2OCCOCCOc2ccccc2OCCO1,[0]
C14290,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2",1,"[11, 12]",[7.8],Oc1cc2c(cc1)C(=O)CC(O2)c1ccccc1,"[-1, 0]"
C14291,KEGG,"{u'e-': 118, u'H': 15, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",0,"[15, 16, 17]","[3.78, 2.16]",CNC(=O)Oc1cccc2c1OC(C)(C)C2,"[0, 1, 2]"
C14292,KEGG,"{u'e-': 138, u'H': 10, u'C': 13, u'O': 2, u'Cl': 2}","InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2",2,"[8, 9, 10]","[10.86, 7.22]",Oc1c(Cc2c(O)ccc(Cl)c2)cc(Cl)cc1,"[-2, -1, 0]"
C14293,KEGG,"{u'e-': 82, u'H': 7, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3",0,[7],[],COCc1ccc(o1)N(=O)=O,[0]
C14294,KEGG,"{u'e-': 152, u'H': 17, u'C': 17, u'O': 4}","InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)",2,"[15, 16, 17, 18]","[9.8, 9.19, 4.22]",CC(CCC(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C14295,KEGG,"{u'e-': 188, u'C': 13, u'H': 16, u'O': 8, u'N': 2, u'S': 1}","InChI=1S/C13H16N2O8S.H2O/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20;/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20);1H2/t5-,8-,11-;/m1./s1",1,"[15, 16]",[11.12],C[C@@H](O)[C@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCOC(=O)C)COC(=O)N,"[-1, 0]"
C14296,KEGG,"{u'e-': 208, u'H': 30, u'C': 26, u'O': 2, u'N': 1}","InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+",2,"[28, 29, 30]","[9.43, 8.66]",CCC(=C(c1ccc(OCC[NH+](C)C)cc1)c1cc(O)ccc1)c1ccccc1,"[-1, 0, 1]"
C14297,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H",2,"[8, 9, 10]","[10.32, 9.64]",Oc1ccc(cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C14298,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",2,"[10, 11, 12]","[10.45, 9.84]",Oc1ccc(Cc2ccc(O)cc2)cc1,"[-2, -1, 0]"
C14299,KEGG,"{u'e-': 126, u'H': 13, u'C': 9, u'N': 6, u'Cl': 1}","InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",1,"[12, 13, 14, 15]","[7.78, 5.12, 2.12]",CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,"[-1, 0, 1, 2]"
C14300,KEGG,"{u'e-': 166, u'H': 26, u'C': 18, u'O': 4}","InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3",0,[26],[],CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,[0]
C14301,KEGG,"{u'e-': 186, u'H': 9, u'C': 14, u'O': 1, u'Cl': 5}","InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H",1,"[8, 9]",[11.03],OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,"[-1, 0]"
C14302,KEGG,"{u'e-': 126, u'H': 11, u'C': 10, u'O': 5, u'N': 2}","InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3",0,"[11, 12]",[4.57],CCC(C)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O,"[-1, 0]"
C14303,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1",1,"[17, 18]",[9.78],C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O,"[-1, 0]"
C14304,KEGG,"{u'e-': 148, u'H': 7, u'C': 12, u'O': 5, u'N': 4}","InChI=1S/C12H8N4O5/c13-12-15-14-11(21-12)8(9-2-1-5-19-9)6-7-3-4-10(20-7)16(17)18/h1-6H,(H2,13,15)/b8-6+",0,"[7, 8, 9]","[6.17, 2.81]",N=c1[n-]nc(o1)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,"[-1, 0, 1]"
C14305,KEGG,"{u'e-': 106, u'H': 18, u'C': 12, u'O': 2}","InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3",1,"[17, 18]",[9.93],CCCCCCOc1ccc(O)cc1,"[-1, 0]"
C14306,KEGG,"{u'e-': 94, u'H': 6, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+",1,"[5, 6]",[10.64],NC(=O)C=Cc1ccc(o1)N(=O)=O,"[-1, 0]"
C14307,KEGG,"{u'e-': 172, u'H': 25, u'C': 19, u'O': 2, u'Cl': 1}","InChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9-10H2,1H3/t12-,15+,16+,17+,18-,19+/m1/s1",1,"[24, 25]",[10.31],C[C@]12C[C@H](CCl)[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C14308,KEGG,"{u'e-': 172, u'H': 34, u'C': 19, u'O': 3}","InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+",0,[34],[],COC(C)(C)CCCC(C)C/C=C/C(=CC(=O)OC(C)C)C,[0]
C14309,KEGG,"{u'e-': 80, u'H': 12, u'C': 10, u'O': 1}","InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2",1,"[11, 12]",[10.39],Oc1cc2c(CCCC2)cc1,"[-1, 0]"
C14310,KEGG,"{u'e-': 120, u'C': 6, u'Cl': 3, u'H': 2, u'O': 2, u'N': 2}","InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",0,"[2, 3]",[3.98],Nc1c(Cl)c(nc(Cl)c1Cl)C(=O)[O-],"[-1, 0]"
C14311,KEGG,"{u'e-': 74, u'H': 12, u'C': 9, u'O': 1}","InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",1,"[11, 12]",[10.31],CCCc1ccc(O)cc1,"[-1, 0]"
C14312,KEGG,"{u'e-': 122, u'H': 16, u'C': 9, u'N': 5, u'Cl': 1}","InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",2,"[14, 15, 16, 17, 18]","[13.02, 7.33, 6.27, 3.46]",CC(C)Nc1nc(NC(C)C)nc(Cl)n1,"[-2, -1, 0, 1, 2]"
C14313,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H",2,"[7, 8, 9, 10]","[12.13, 8.68, 6.48]",Oc1c(O)cc(cc1)c1coc2c(ccc([O-])c2)c1=O,"[-3, -2, -1, 0]"
C14314,KEGG,"{u'e-': 140, u'H': 9, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H",2,"[7, 8, 9, 10]","[12.03, 8.96, 6.58]",Oc1ccc(cc1)c1coc2cc([O-])c(O)cc2c1=O,"[-3, -2, -1, 0]"
C14315,KEGG,"{u'e-': 94, u'H': 10, u'C': 14}",InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,0,[10],[],c1cc2cc3ccccc3cc2cc1,[0]
C14316,KEGG,"{u'e-': 162, u'H': 16, u'C': 17, u'N': 5, u'F': 1}","InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)",0,"[16, 17, 18]","[6.26, 2.41]",Nc1nccc(n1)c1c(ncn1CC1CC1)c1ccc(F)cc1,"[0, 1, 2]"
C14317,KEGG,"{u'e-': 120, u'H': 12, u'C': 18}",InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,0,[12],[],c1ccc2cc3c(ccc4ccccc34)cc2c1,[0]
C14318,KEGG,"{u'e-': 144, u'H': 12, u'C': 22}",InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H,0,[12],[],c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,[0]
C14319,KEGG,"{u'e-': 240, u'C': 22, u'Cl': 3, u'H': 21, u'O': 1, u'N': 4}","InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",0,"[21, 22, 23]","[5.85, 1.2]",Cc1c(n(nc1C(=O)NN1CCCCC1)c1c(Cl)cc(Cl)cc1)c1ccc(Cl)cc1,"[0, 1, 2]"
C14320,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H,0,[12],[],c1ccc2c(c1)c1cc3ccccc3c3cccc2c13,[0]
C14321,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H,0,[12],[],c1ccc2cc3c(cc2c1)c1cccc2cccc3c12,[0]
C14322,KEGG,"{u'e-': 178, u'C': 9, u'Cl': 3, u'H': 11, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",0,[11],[],CCOP(=S)(OCC)Oc1c(Cl)cc(Cl)c(Cl)n1,[0]
C14323,KEGG,"{u'e-': 120, u'C': 11, u'H': 23, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3",0,[23],[],CCSC(=O)N(CC(C)C)CC(C)C,[0]
C14324,KEGG,"{u'e-': 162, u'C': 12, u'H': 21, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",0,"[21, 22]",[4.19],CCOP(=S)(OCC)Oc1nc(nc(C)c1)C(C)C,"[0, 1]"
C14325,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H,0,[14],[],c1ccc2c(ccc3cc4c(ccc5ccccc45)cc23)c1,[0]
C14326,KEGG,"{u'e-': 120, u'C': 5, u'H': 12, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",1,"[11, 12]",[12.9],CNC(=O)CSP(=S)(OC)OC,"[-1, 0]"
C14327,KEGG,"{u'e-': 192, u'H': 5, u'C': 10, u'O': 1, u'Cl': 7}","InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",0,[5],[],ClC1C2OC2C2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,[0]
C14328,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,0,[4],[],Clc1ccccc1Cl,[0]
C14329,KEGG,"{u'e-': 84, u'H': 12, u'C': 12}","InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3",0,[12],[],Cc1c(C)c2ccccc2cc1,[0]
C14330,KEGG,"{u'e-': 84, u'H': 12, u'C': 12}","InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3",0,[12],[],Cc1cc2ccc(C)cc2cc1,[0]
C14331,KEGG,"{u'e-': 74, u'H': 7, u'C': 7, u'O': 1, u'Cl': 1}","InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",1,"[6, 7]",[9.08],Cc1c(Cl)ccc(O)c1,"[-1, 0]"
C14332,KEGG,"{u'e-': 114, u'C': 8, u'H': 14, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",0,"[14, 15]",[2.46],CSc1nnc(c(=O)n1N)C(C)(C)C,"[0, 1]"
C14333,KEGG,"{u'e-': 132, u'C': 12, u'Cl': 2, u'H': 11, u'O': 1, u'N': 1}","InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)",0,"[11, 12, 13]","[6.91, 0.78]",CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C,"[0, 1, 2]"
C14334,KEGG,"{u'e-': 112, u'H': 15, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)",0,"[15, 16, 17]","[3.82, 2.21]",CNC(=O)Oc1ccccc1OC(C)C,"[0, 1, 2]"
C14335,KEGG,"{u'e-': 106, u'H': 10, u'C': 16}",InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,0,[10],[],c1cc2ccc3cccc4ccc(c1)c2c34,[0]
C14336,KEGG,"{u'e-': 110, u'H': 5, u'C': 3, u'Br': 2, u'Cl': 1}","InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",0,[5],[],ClCC(Br)CBr,[0]
C14337,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3",0,[26],[],CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C,[0]
C14338,KEGG,"{u'e-': 144, u'C': 6, u'N': 1, u'O': 2, u'Cl': 5}",InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9,0,[0],[],Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)N(=O)=O,[0]
C14339,KEGG,"{u'e-': 138, u'H': 20, u'C': 17, u'O': 2}","InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3",2,"[18, 19, 20]","[10.75, 10.14]",Cc1c(O)ccc(c1)C(C)(C)c1cc(C)c(O)cc1,"[-2, -1, 0]"
C14340,KEGG,"{u'e-': 106, u'H': 14, u'C': 14, u'O': 1}","InChI=1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2",1,"[13, 14]",[10.29],Oc1ccc(CCc2ccccc2)cc1,"[-1, 0]"
C14341,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2",2,"[12, 13, 14]","[10.59, 9.99]",Oc1ccc(CCc2ccc(O)cc2)cc1,"[-2, -1, 0]"
C14342,KEGG,"{u'e-': 90, u'H': 10, u'C': 12, u'O': 1}","InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H",1,"[9, 10]",[9.83],Oc1cccc(c1)c1ccccc1,"[-1, 0]"
C14343,KEGG,"{u'e-': 174, u'C': 13, u'F': 3, u'H': 16, u'O': 4, u'N': 3}","InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",0,[16],[],CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[0]
C14344,KEGG,"{u'e-': 132, u'H': 10, u'C': 15, u'O': 4}","InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H",2,"[8, 9, 10]","[9.28, 8.58]",Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(O)c2,"[-2, -1, 0]"
C14345,KEGG,"{u'e-': 194, u'H': 24, u'C': 23, u'O': 4}","InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3",0,[24],[],CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(=C)C)cc1,[0]
C14346,KEGG,"{u'e-': 182, u'H': 14, u'C': 17, u'O': 4, u'Cl': 2}","InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3",0,[14],[],CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1,[0]
C14347,KEGG,"{u'e-': 170, u'H': 24, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3",0,[24],[],CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1,[0]
C14348,KEGG,"{u'e-': 182, u'H': 24, u'C': 21, u'O': 4}","InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3",0,[24],[],CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,[0]
C14349,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3",2,"[12, 13, 14]","[10.42, 9.81]",CC(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C14350,KEGG,"{u'e-': 170, u'H': 10, u'C': 15, u'O': 2, u'F': 6}","InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",2,"[8, 9, 10]","[9.74, 9.13]",Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,"[-2, -1, 0]"
C14351,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3",1,"[13, 14]",[9.93],CCCCOc1ccc(O)cc1,"[-1, 0]"
C14352,KEGG,"{u'e-': 110, u'H': 7, u'C': 10, u'O': 1, u'Br': 1}","InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H",1,"[6, 7]",[9.78],Oc1cc2ccc(Br)cc2cc1,"[-1, 0]"
C14353,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'Cl': 1}",InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,0,[9],[],Clc1ccccc1c1ccccc1,[0]
C14354,KEGG,"{u'e-': 114, u'H': 8, u'C': 12, u'Cl': 2}",InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H,0,[8],[],Clc1cc(c(Cl)cc1)c1ccccc1,[0]
C14355,KEGG,"{u'e-': 114, u'H': 8, u'C': 12, u'Cl': 2}",InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H,0,[8],[],Clc1cccc(Cl)c1c1ccccc1,[0]
C14356,KEGG,"{u'e-': 114, u'H': 8, u'C': 12, u'Cl': 2}",InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H,0,[8],[],Clc1cc(cc(Cl)c1)c1ccccc1,[0]
C14357,KEGG,"{u'e-': 130, u'H': 7, u'C': 12, u'Cl': 3}",InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H,0,[7],[],Clc1c(Cl)c(Cl)c(cc1)c1ccccc1,[0]
C14358,KEGG,"{u'e-': 130, u'H': 7, u'C': 12, u'Cl': 3}",InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H,0,[7],[],Clc1cc(c(Cl)cc1)c1cc(Cl)ccc1,[0]
C14359,KEGG,"{u'e-': 130, u'H': 7, u'C': 12, u'Cl': 3}",InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H,0,[7],[],Clc1c(Cl)c(c(Cl)cc1)c1ccccc1,[0]
C14360,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H,0,[6],[],Clc1ccccc1c1cc(Cl)c(Cl)cc1Cl,[0]
C14361,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H,0,[6],[],Clc1ccc(cc1)c1c(Cl)c(Cl)c(Cl)cc1,[0]
C14362,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H,0,[6],[],Clc1c(Cl)c(Cl)c(Cl)c(c1)c1ccccc1,[0]
C14363,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H,0,[6],[],Clc1cc(Cl)c(Cl)c(c1Cl)c1ccccc1,[0]
C14364,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H,0,[6],[],Clc1ccc(cc1)c1c(Cl)cc(Cl)cc1Cl,[0]
C14365,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H,0,[5],[],Clc1cccc(c1)c1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C14366,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H,0,[5],[],Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c1ccccc1,[0]
C14367,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H,0,[4],[],Clc1cc(c(Cl)c(Cl)c1)c1c(Cl)c(Cl)cc(Cl)c1,[0]
C14368,KEGG,"{u'e-': 242, u'C': 12, u'Cl': 10}",InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16,0,[0],[],Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[0]
C14369,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H,0,[4],[],Clc1c(Cl)c(c(Cl)cc1)c1c(Cl)ccc(Cl)c1Cl,[0]
C14370,KEGG,"{u'e-': 122, u'H': 8, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H",1,"[7, 8]",[7.2],Oc1c(cc(Cl)cc1Cl)c1ccccc1,"[-1, 0]"
C14371,KEGG,"{u'e-': 122, u'H': 7, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H",0,"[7, 8]",[6.42],[O-]c1c(Cl)cc(cc1Cl)c1ccccc1,"[-1, 0]"
C14372,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H",1,"[4, 5]",[8.47],Oc1c(cc(Cl)cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14373,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-8-3-5(18)1-2-6(8)7-4-9(14)11(16)12(17)10(7)15/h1-4,18H",1,"[4, 5]",[8.64],Oc1cc(Cl)c(cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14374,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H",1,"[4, 5]",[8.52],Oc1cc(Cl)c(cc1)c1c(Cl)c(Cl)c(Cl)cc1Cl,"[-1, 0]"
C14375,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-11(16)8(14)4-9(15)12(10)17/h1-4,18H",1,"[4, 5]",[8.49],Oc1cc(Cl)c(cc1)c1c(Cl)c(Cl)cc(Cl)c1Cl,"[-1, 0]"
C14376,KEGG,"{u'e-': 154, u'H': 6, u'C': 12, u'O': 1, u'Cl': 4}","InChI=1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H",1,"[5, 6]",[8.54],Oc1cc(Cl)c(cc1)c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C14377,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-3-5(1-2-9(7)18)6-4-8(14)11(16)12(17)10(6)15/h1-4,18H",1,"[4, 5]",[7.71],Oc1c(Cl)cc(cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14378,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-7(14)4-8(15)11(16)12(10)17/h1-4,18H",1,"[4, 5]",[7.6],Oc1c(Cl)cc(cc1)c1c(Cl)c(Cl)c(Cl)cc1Cl,"[-1, 0]"
C14379,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-11(16)7(14)4-8(15)12(10)17/h1-4,18H",1,"[4, 5]",[7.57],Oc1c(Cl)cc(cc1)c1c(Cl)c(Cl)cc(Cl)c1Cl,"[-1, 0]"
C14380,KEGG,"{u'e-': 154, u'H': 6, u'C': 12, u'O': 1, u'Cl': 4}","InChI=1S/C12H6Cl4O/c13-7-4-9(15)12(10(16)5-7)6-1-2-11(17)8(14)3-6/h1-5,17H",1,"[5, 6]",[7.61],Oc1c(Cl)cc(cc1)c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C14381,KEGG,"{u'e-': 170, u'H': 4, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H",0,"[4, 5]",[5.93],[O-]c1c(Cl)cc(c2cc(Cl)c(Cl)cc2)c(Cl)c1Cl,"[-1, 0]"
C14382,KEGG,"{u'e-': 202, u'H': 2, u'C': 12, u'O': 1, u'Cl': 7}","InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H",0,"[2, 3]",[5.31],[O-]c1c(Cl)c(Cl)c(c(Cl)c1Cl)c1cc(Cl)c(Cl)cc1Cl,"[-1, 0]"
C14383,KEGG,"{u'e-': 154, u'H': 22, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1",2,"[20, 21, 22]","[12.97, 10.33]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC(=O)[C@@H]2O,"[-2, -1, 0]"
C14384,KEGG,"{u'e-': 114, u'H': 12, u'C': 17}","InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2",0,[12],[],C1c2ccccc2c2cc3ccccc3cc12,[0]
C14385,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",1,"[9, 10]",[10.31],CCc1ccccc1O,"[-1, 0]"
C14386,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",1,"[9, 10]",[10.11],CCc1cc(O)ccc1,"[-1, 0]"
C14387,KEGG,"{u'e-': 188, u'H': 26, u'C': 23, u'O': 3}","InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3",0,[26],[],CC(=CC1C(C(=O)OCc2cc(Oc3ccccc3)ccc2)C1(C)C)C,[0]
C14388,KEGG,"{u'e-': 204, u'H': 20, u'C': 21, u'O': 3, u'Cl': 2}","InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1",0,[20],[],CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,[0]
C14389,KEGG,"{u'e-': 170, u'H': 13, u'C': 15, u'O': 2, u'Cl': 3}","InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3",1,"[12, 13]",[9.93],COc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl,"[-1, 0]"
C14390,KEGG,"{u'e-': 64, u'H': 14, u'C': 7, u'O': 1}","InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3",0,[14],[],CCCCCCC=O,[0]
C14391,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+",0,[24],[],CC/C(=C(/CC)\c1ccc(OC)cc1)/c1ccc(OC)cc1,[0]
C14392,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1",1,"[19, 20]",[9.41],C[C@]12CC[C@H]3C(=CCc4c3ccc(O)c4)[C@@H]1CCC2=O,"[-1, 0]"
C14393,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2",1,"[11, 12]",[8.5],Oc1ccc(cc1)C(=O)OCc1ccccc1,"[-1, 0]"
C14394,KEGG,"{u'e-': 72, u'H': 7, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",0,[7],[],Cc1ccc(cc1)N(=O)=O,[0]
C14395,KEGG,"{u'e-': 64, u'H': 10, u'C': 9}","InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3",0,[10],[],CC(=C)c1ccccc1,[0]
C14396,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",0,[12],[],CC(C)c1ccccc1,[0]
C14397,KEGG,"{u'e-': 102, u'C': 6, u'Cl': 1, u'H': 3, u'O': 4, u'N': 2}",InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,0,[3],[],Clc1c(cc(cc1)N(=O)=O)N(=O)=O,[0]
C14398,KEGG,"{u'e-': 54, u'H': 6, u'C': 3, u'S': 1, u'N': 2}","InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",0,"[6, 7]",[1.49],S=C1NCCN1,"[0, 1]"
C14399,KEGG,"{u'e-': 66, u'H': 6, u'C': 3, u'O': 1, u'Cl': 2}","InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2",1,"[5, 6]",[13.58],OC(CCl)CCl,"[-1, 0]"
C14400,KEGG,"{u'e-': 74, u'H': 5, u'C': 3, u'Cl': 3}","InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2",0,[5],[],ClCC(Cl)CCl,[0]
C14401,KEGG,"{u'e-': 66, u'H': 10, u'C': 7, u'N': 2}","InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3",0,"[10, 11, 12]","[5.58, 2.91]",Cc1c(N)cc(N)cc1,"[0, 1, 2]"
C14402,KEGG,"{u'e-': 58, u'H': 8, u'C': 6, u'N': 2}","InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",0,"[8, 9, 10]","[4.74, 0.56]",Nc1ccccc1N,"[0, 1, 2]"
C14403,KEGG,"{u'e-': 58, u'H': 9, u'C': 7, u'N': 1}","InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",0,"[9, 10]",[4.48],Cc1ccccc1N,"[0, 1]"
C14404,KEGG,"{u'e-': 128, u'H': 9, u'C': 10, u'O': 3, u'Cl': 2}","InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)",0,"[9, 10]",[3.58],[O-]C(=O)CCCOc1c(Cl)cc(Cl)cc1,"[-1, 0]"
C14405,KEGG,"{u'e-': 116, u'H': 13, u'C': 16, u'N': 1}","InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",0,"[13, 14]",[0.34],N(c1ccccc1)c1cccc2ccccc12,"[0, 1]"
C14406,KEGG,"{u'e-': 128, u'H': 9, u'C': 16, u'O': 2, u'N': 1}",InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,0,[9],[],O=N(=O)c1ccc2c3ccccc3c3c2c1ccc3,[0]
C14407,KEGG,"{u'e-': 80, u'C': 6, u'Cl': 1, u'H': 4, u'O': 2, u'N': 1}",InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,0,[4],[],Clc1ccccc1N(=O)=O,[0]
C14408,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'Cl': 3}",InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H,0,[3],[],Clc1cccc(Cl)c1Cl,[0]
C14409,KEGG,"{u'e-': 96, u'H': 8, u'C': 12, u'O': 2}","InChI=1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H",1,"[7, 8]",[9.34],Oc1cc2c(oc3c2cccc3)cc1,"[-1, 0]"
C14410,KEGG,"{u'e-': 138, u'H': 23, u'C': 17, u'N': 2}","InChI=1S/C17H22N2.ClH/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;/h3-12H,13-15H2,1-2H3;1H",1,"[22, 23, 24]","[8.9, 0.9]",C[NH+](C)CCN(Cc1ccccc1)c1ccccc1,"[0, 1, 2]"
C14411,KEGG,"{u'e-': 72, u'H': 12, u'C': 10}","InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2",0,[12],[],C1C=CC2C3CC(C=C3)C12,[0]
C14412,KEGG,"{u'e-': 90, u'C': 7, u'H': 9, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",1,"[8, 9]",[10.46],Cc1ccc(cc1)S(=O)(=O)N,"[-1, 0]"
C14413,KEGG,"{u'e-': 41, u'H': 5, u'C': 6}",InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1,0,[5],[],[c]1ccccc1,[0]
C14414,KEGG,"{u'e-': 58, u'H': 3, u'C': 4, u'O': 3, u'N': 1}",InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H,0,[3],[],O=N(=O)c1ccco1,[0]
C14415,KEGG,"{u'e-': 40, u'H': 4, u'C': 1, u'S': 1, u'N': 2}","InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",0,"[4, 5]",[2.93],NC(=S)N,"[0, 1]"
C14416,KEGG,"{u'e-': 104, u'H': 12, u'C': 12, u'N': 3}","InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)",2,"[10, 11, 12, 13, 14]","[12.37, 9.88, 3.09, 0.89]",Cc1[nH+]c(N)cc2c1c1c([nH]2)cccc1,"[-1, 0, 1, 2, 3]"
C14417,KEGG,"{u'e-': 102, u'H': 11, u'C': 14, u'N': 1}","InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2",0,"[11, 12]",[4.25],Nc1cc2cc3ccccc3cc2cc1,"[0, 1]"
C14418,KEGG,"{u'e-': 72, u'H': 5, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",1,"[4, 5]",[8.27],Oc1cccc(c1)N(=O)=O,"[-1, 0]"
C14419,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'N': 1, u'Cl': 2}","InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",0,"[5, 6]",[1.98],Nc1c(Cl)cc(Cl)cc1,"[0, 1]"
C14420,KEGG,"{u'e-': 146, u'C': 10, u'H': 15, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3",0,[15],[],COP(=S)(OC)Oc1cc(C)c(SC)cc1,[0]
C14421,KEGG,"{u'e-': 128, u'H': 9, u'C': 16, u'O': 2, u'N': 1}",InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,0,[9],[],O=N(=O)c1c2ccc3cccc4ccc(cc1)c2c34,[0]
C14422,KEGG,"{u'e-': 56, u'H': 10, u'C': 4, u'O': 1, u'N': 2}","InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",0,"[10, 11]",[3.32],CCN(CC)N=O,"[0, 1]"
C14423,KEGG,"{u'e-': 150, u'H': 8, u'C': 16, u'O': 4, u'N': 2}",InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H,0,[8],[],O=N(=O)c1ccc2ccc3ccc(c4ccc1c2c34)N(=O)=O,[0]
C14424,KEGG,"{u'e-': 150, u'H': 8, u'C': 16, u'O': 4, u'N': 2}",InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H,0,[8],[],O=N(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)=O,[0]
C14425,KEGG,"{u'e-': 112, u'H': 17, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)",0,"[17, 18, 19]","[4.25, 2.68]",CCC(C)c1ccccc1OC(=O)NC,"[0, 1, 2]"
C14426,KEGG,"{u'e-': 96, u'C': 4, u'H': 10, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",1,"[9, 10, 11]","[7.61, 0.57]",COP(=O)(SC)N=C(C)O,"[-1, 0, 1]"
C14427,KEGG,"{u'e-': 158, u'C': 14, u'F': 2, u'H': 8, u'Cl': 1, u'O': 2, u'N': 2}","InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)",1,"[7, 8, 9]","[10.75, 4.55]",Fc1cccc(F)c1C(=O)[N-]C(=O)Nc1ccc(Cl)cc1,"[-2, -1, 0]"
C14428,KEGG,"{u'e-': 136, u'C': 12, u'Cl': 1, u'H': 16, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3",0,[16],[],CCN(CC)C(=O)SCc1ccc(Cl)cc1,[0]
C14429,KEGG,"{u'e-': 168, u'C': 12, u'H': 17, u'O': 4, u'P': 1, u'S': 2}","InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3",0,[17],[],CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,[0]
C14430,KEGG,"{u'e-': 112, u'C': 4, u'Cl': 2, u'H': 7, u'O': 4, u'P': 1}","InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",0,[7],[],COP(=O)(OC)OC=C(Cl)Cl,[0]
C14431,KEGG,"{u'e-': 156, u'C': 6, u'H': 11, u'O': 4, u'N': 2, u'P': 1, u'S': 3}","InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3",0,[11],[],COc1nn(CSP(=S)(OC)OC)c(=O)s1,[0]
C14432,KEGG,"{u'e-': 178, u'C': 12, u'H': 13, u'O': 4, u'N': 4, u'S': 2}","InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)",0,"[13, 14, 15, 16, 17]","[6.26, 5.63, 3.56, 2.82]",COC(=O)NC(=S)Nc1ccccc1[N-]C(=S)NC(=O)OC,"[-1, 0, 1, 2, 3]"
C14433,KEGG,"{u'e-': 118, u'H': 13, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)",0,"[13, 14, 15]","[3.41, 1.76]",CNC(=O)Oc1c2OC(C)(C)Oc2ccc1,"[0, 1, 2]"
C14434,KEGG,"{u'e-': 168, u'C': 14, u'H': 14, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3",0,[14],[],CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c1ccccc1,[0]
C14435,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,0,[12],[],c1ccc2c(c1)c1cccc3ccc4cccc2c4c13,[0]
C14436,KEGG,"{u'e-': 162, u'C': 14, u'H': 15, u'O': 2, u'P': 1, u'S': 2}","InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3",0,[15],[],CCOP(=O)(Sc1ccccc1)Sc1ccccc1,[0]
C14437,KEGG,"{u'e-': 86, u'H': 5, u'C': 7, u'S': 2, u'N': 1}","InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",1,"[4, 5, 6]","[7.46, 1.26]",S=c1[nH]c2ccccc2s1,"[-1, 0, 1]"
C14438,KEGG,"{u'e-': 152, u'C': 9, u'Cl': 3, u'H': 8, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",0,[8],[],ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,[0]
C14439,KEGG,"{u'e-': 146, u'H': 27, u'C': 12, u'O': 4, u'P': 1}","InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",0,[27],[],CCCCOP(=O)(OCCCC)OCCCC,[0]
C14440,KEGG,"{u'e-': 48, u'H': 8, u'C': 4, u'O': 2}",InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,0,[8],[],C1COCCO1,[0]
C14441,KEGG,"{u'e-': 152, u'H': 20, u'C': 18, u'O': 3}","InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1",1,"[19, 20]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC(=O)C2=O,"[-1, 0]"
C14442,KEGG,"{u'e-': 144, u'C': 9, u'H': 12, u'O': 5, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",0,[12],[],COP(=S)(OC)Oc1cc(C)c(cc1)N(=O)=O,[0]
C14443,KEGG,"{u'e-': 114, u'H': 16, u'C': 14, u'N': 2}","InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",0,"[16, 17, 18]","[4.58, 3.55]",Cc1c(N)ccc(c1)c1cc(C)c(N)cc1,"[0, 1, 2]"
C14444,KEGG,"{u'e-': 116, u'H': 9, u'C': 14, u'O': 2, u'N': 1}","InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2",0,"[9, 10]",[2.04],Nc1cc2c(cc1)C(=O)c1ccccc1C2=O,"[0, 1]"
C14445,KEGG,"{u'e-': 146, u'C': 6, u'Cl': 3, u'H': 12, u'O': 4, u'P': 1}","InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",0,[12],[],ClCCOP(=O)(OCCCl)OCCCl,[0]
C14446,KEGG,"{u'e-': 218, u'H': 39, u'C': 18, u'O': 7, u'P': 1}","InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3",0,[39],[],CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,[0]
C14447,KEGG,"{u'e-': 50, u'H': 7, u'C': 6, u'N': 1}","InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",0,"[7, 8]",[5.81],Cc1ccccn1,"[0, 1]"
C14448,KEGG,"{u'e-': 30, u'H': 2, u'C': 2, u'O': 2}",InChI=1S/C2H2O2/c3-1-2-4/h1-2H,0,[2],[],O=CC=O,[0]
C14449,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 1, u'Cl': 1}","InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",0,[5],[],ClCC1CO1,[0]
C14450,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'N': 1, u'Cl': 1}","InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",0,"[6, 7]",[3.49],Nc1ccc(Cl)cc1,"[0, 1]"
C14451,KEGG,"{u'e-': 66, u'H': 7, u'C': 7, u'Cl': 1}","InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",0,[7],[],Cc1ccc(Cl)cc1,[0]
C14452,KEGG,"{u'e-': 48, u'H': 10, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",1,"[9, 10]",[8.51],C1COCC[NH2+]1,"[0, 1]"
C14453,KEGG,"{u'e-': 84, u'H': 5, u'C': 6, u'O': 1, u'Br': 1}","InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",1,"[4, 5]",[9.09],Oc1ccc(Br)cc1,"[-1, 0]"
C14454,KEGG,"{u'e-': 152, u'H': 2, u'C': 6, u'O': 1, u'Br': 3}","InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",0,"[2, 3]",[6.34],[O-]c1c(Br)cc(Br)cc1Br,"[-1, 0]"
C14455,KEGG,"{u'e-': 66, u'H': 11, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",0,"[11, 12]",[4.91],CCNc1ccccc1,"[0, 1]"
C14456,KEGG,"{u'e-': 80, u'C': 6, u'Cl': 1, u'H': 4, u'O': 2, u'N': 1}",InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,0,[4],[],Clc1ccc(cc1)N(=O)=O,[0]
C14457,KEGG,"{u'e-': 114, u'H': 15, u'C': 8, u'S': 1, u'N': 5}","InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",2,"[13, 14, 15]","[8.93, 7.46]",CCNc1nc(SC)nc(NCC)n1,"[-2, -1, 0]"
C14458,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2",3,"[9, 10, 11, 12]","[9.79, 9.2, 7.84]",Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O,"[-3, -2, -1, 0]"
C14459,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-16-10-14-6-5-13-9-12-3-1-2-4-17(12)18-8-7-15(11-16)19(14)20(13)18/h1-11,21H",1,"[11, 12]",[9.61],Oc1cc2ccc3c4ccccc4cc4ccc(c1)c2c34,"[-1, 0]"
C14460,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}","InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2",1,"[9, 10]",[9.92],Oc1cc2c(cc1)c1ccccc1C2,"[-1, 0]"
C14461,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H",1,"[11, 12]",[9.5],Oc1c2ccc3cc4ccccc4c4ccc(cc1)c2c34,"[-1, 0]"
C14462,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",1,"[3, 4]",[8.36],Oc1cc(Cl)c(Cl)cc1,"[-1, 0]"
C14463,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1",1,"[8, 9, 10]","[13.4, 3.16]",CC[C@@](C)(O)C(=O)C(=O)[O-],"[-2, -1, 0]"
C14464,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3",1,"[13, 14]",[10.31],CCCCc1ccc(O)cc1,"[-1, 0]"
C14465,KEGG,"{u'e-': 98, u'H': 18, u'C': 12, u'O': 1}","InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3",1,"[17, 18]",[10.31],CCCCCCc1ccc(O)cc1,"[-1, 0]"
C14466,KEGG,"{u'e-': 90, u'H': 16, u'C': 11, u'O': 1}","InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3",1,"[15, 16]",[10.31],CCCCCc1ccc(O)cc1,"[-1, 0]"
C14467,KEGG,"{u'e-': 112, u'H': 16, u'C': 16}","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+",0,[16],[],C1C[C@H]([C@H]1c1ccccc1)c1ccccc1,[0]
C14468,KEGG,"{u'e-': 134, u'H': 18, u'C': 14, u'O': 4}","InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3",0,[18],[],CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,[0]
C14469,KEGG,"{u'e-': 134, u'H': 18, u'C': 14, u'O': 4}","InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3",0,[18],[],CCCOC(=O)c1ccccc1C(=O)OCCC,[0]
C14470,KEGG,"{u'e-': 142, u'H': 16, u'C': 21}","InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",0,[16],[],Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23,[0]
C14471,KEGG,"{u'e-': 170, u'H': 5, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H",1,"[4, 5]",[7.12],Oc1c(Cl)cc(c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl,"[-1, 0]"
C14472,KEGG,"{u'e-': 180, u'H': 18, u'C': 19, u'O': 6}","InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3",0,[18],[],COc1ccc(cc1)c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1,[0]
C14473,KEGG,"{u'e-': 76, u'H': 6, u'C': 8, u'O': 1, u'N': 2}","InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",1,"[5, 6, 7]","[8.38, 2.34]",O=c1[nH]ncc2ccccc12,"[-1, 0, 1]"
C14474,KEGG,"{u'e-': 140, u'H': 14, u'C': 17, u'O': 3}","InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3",1,"[13, 14]",[7.8],CCc1c(C(=O)c2ccc(O)cc2)c2ccccc2o1,"[-1, 0]"
C14475,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1",0,[32],[],C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,[0]
C14476,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3",2,"[14, 15, 16]","[8.91, 8.27]",COc1c(OC)c(OC)c2oc(cc(=O)c2c1O)c1ccc(O)cc1,"[-2, -1, 0]"
C14477,KEGG,"{u'e-': 192, u'H': 32, u'C': 21, u'O': 2, u'F': 2}","InChI=1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14478,KEGG,"{u'e-': 186, u'H': 28, u'C': 21, u'O': 4}","InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1",1,"[27, 28]",[12.68],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,"[-1, 0]"
C14479,KEGG,"{u'e-': 218, u'H': 28, u'C': 22, u'O': 5, u'F': 2}","InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",3,"[25, 26, 27, 28]","[13.97, 13.43, 12.42]",C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"[-3, -2, -1, 0]"
C14480,KEGG,"{u'e-': 70, u'H': 1, u'C': 4, u'O': 2, u'N': 4}","InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H,7,9,10)",1,"[0, 1]",[8.86],[O-]c1c(cnc(=O)[n-]1)[N+]#N,"[-2, -1]"
C14481,KEGG,"{u'e-': 126, u'H': 13, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H13NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7,18H,8H2,1H3,(H,16,17)",1,"[12, 13, 14]","[9.36, 5.77]",CC(=O)Nc1c(O)c2c(cc1)c1ccccc1C2,"[-1, 0, 1]"
C14482,KEGG,"{u'e-': 168, u'H': 34, u'C': 21, u'O': 1}","InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,14,16-19,22H,4,6-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,21-/m0/s1",0,[34],[],CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14483,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1",1,"[25, 26]",[10.33],C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C,"[-1, 0]"
C14484,KEGG,"{u'e-': 202, u'H': 27, u'C': 21, u'O': 5, u'F': 1}","InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",2,"[25, 26, 27]","[13.49, 12.55]",C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C14485,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1",1,"[21, 22]",[9.41],C[C@]12CC[C@H]3C(=CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C14486,KEGG,"{u'e-': 224, u'H': 38, u'C': 27, u'O': 3}","InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1",0,[38],[],CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C,[0]
C14487,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C,[0]
C14488,KEGG,"{u'e-': 180, u'H': 29, u'C': 21, u'O': 2, u'F': 1}","InChI=1S/C21H29FO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",0,[29],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF,[0]
C14489,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[0]
C14490,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1",0,[30],[],CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C14491,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[0]
C14492,KEGG,"{u'e-': 182, u'C': 16, u'F': 1, u'H': 16, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)",2,"[14, 15, 16, 17]","[12.59, 8.68, 5.94]",CC1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(cc3n12)N1CC[NH2+]CC1,"[-2, -1, 0, 1]"
C14493,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14494,KEGG,"{u'e-': 88, u'C': 8, u'Cl': 1, u'H': 8, u'O': 1, u'N': 1}","InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)",0,"[8, 9, 10]","[4.94, 1.16]",CC(=O)Nc1ccc(Cl)cc1,"[0, 1, 2]"
C14495,KEGG,"{u'e-': 260, u'H': 49, u'C': 31, u'O': 3}","InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1",0,"[49, 50]",[4.87],CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(=O)[O-],"[-1, 0]"
C14496,KEGG,"{u'e-': 154, u'H': 22, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",1,"[21, 22]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CCC(=O)O2,"[-1, 0]"
C14497,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14498,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1",1,"[19, 20]",[9.79],C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O,"[-1, 0]"
C14499,KEGG,"{u'e-': 136, u'H': 32, u'C': 16, u'O': 1}","InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3",0,[32],[],CCCCCCCCCCCCCCC1CO1,[0]
C14500,KEGG,"{u'e-': 148, u'H': 24, u'C': 18, u'O': 2}","InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CCC2=O,[0]
C14501,KEGG,"{u'e-': 138, u'H': 16, u'C': 18, u'N': 2}","InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H",0,"[16, 17]",[2.42],N(c1ccccc1)c1ccc(Nc2ccccc2)cc1,"[0, 1]"
C14502,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14503,KEGG,"{u'e-': 194, u'H': 32, u'C': 23, u'O': 3}","InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=O)C)[C@@H]3CC=C2C1,[0]
C14504,KEGG,"{u'e-': 182, u'H': 30, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3",0,[30],[],CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,[0]
C14505,KEGG,"{u'e-': 246, u'H': 46, u'C': 28, u'O': 4}","InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3",0,[46],[],CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,[0]
C14506,KEGG,"{u'e-': 112, u'C': 10, u'Cl': 1, u'H': 12, u'O': 2, u'N': 1}","InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)",0,"[12, 13]",[3.25],CC(C)OC(=O)Nc1cccc(Cl)c1,"[0, 1]"
C14507,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}",InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,0,[10],[],O=C(Oc1ccccc1)Oc1ccccc1,[0]
C14508,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3",0,[12],[],Cc1cc(C)cc(C)c1,[0]
C14509,KEGG,"{u'e-': 114, u'H': 28, u'C': 13, u'O': 1}","InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3",0,[28],[],CCCCCCCCCCCCCO,[0]
C14510,KEGG,"{u'e-': 162, u'C': 11, u'H': 17, u'O': 4, u'P': 1, u'S': 2}","InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3",0,[17],[],CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C,[0]
C14511,KEGG,"{u'e-': 274, u'H': 36, u'C': 29, u'O': 8}","InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3",2,"[34, 35, 36]","[13.94, 13.34]",CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)COC(=O)C(=C)C)cc1,"[-2, -1, 0]"
C14512,KEGG,"{u'e-': 62, u'H': 6, u'C': 8, u'O': 1}",InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,0,[6],[],o1ccc2ccccc12,[0]
C14513,KEGG,"{u'e-': 184, u'C': 10, u'Cl': 4, u'H': 9, u'O': 4, u'P': 1}","InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-",0,[9],[],COP(=O)(OC)O/C(=C\Cl)/c1cc(Cl)c(Cl)cc1Cl,[0]
C14514,KEGG,"{u'e-': 120, u'C': 10, u'H': 6, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3",0,"[6, 7]",[0.48],Cc1ccc2nc3sc(=O)sc3nc2c1,"[0, 1]"
C14515,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3",0,[14],[],CC1(C)C2CCC1(C)C(=O)C2=O,[0]
C14516,KEGG,"{u'e-': 74, u'H': 6, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",1,"[5, 6]",[9.3],OCc1cc(=O)c(O)co1,"[-1, 0]"
C14517,KEGG,"{u'e-': 168, u'C': 17, u'Cl': 1, u'H': 26, u'O': 2, u'N': 1}","InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3",0,[26],[],CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,[0]
C14518,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3",0,[12],[],Cc1cccc(C)c1C,[0]
C14519,KEGG,"{u'e-': 114, u'H': 10, u'C': 16, u'O': 1}","InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H",1,"[9, 10]",[9.5],Oc1c2ccc3cccc4ccc(cc1)c2c34,"[-1, 0]"
C14520,KEGG,"{u'e-': 162, u'C': 7, u'Cl': 3, u'H': 7, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3",0,[7],[],COP(=S)(OC)Oc1c(Cl)cc(Cl)c(Cl)n1,[0]
C14521,KEGG,"{u'e-': 118, u'H': 4, u'C': 6, u'O': 1, u'Br': 2}","InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",1,"[3, 4]",[7.71],Oc1c(Br)cc(Br)cc1,"[-1, 0]"
C14522,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3",0,[12],[],CCc1cccc(C)c1,[0]
C14523,KEGG,"{u'e-': 126, u'H': 22, u'C': 12, u'O': 4}","InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3",0,[22],[],CC(C)OC(=O)CCCCC(=O)OC(C)C,[0]
C14524,KEGG,"{u'e-': 236, u'C': 26, u'F': 2, u'H': 23, u'O': 4, u'N': 1}","InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3",1,"[22, 23]",[10.62],CC(C)C(C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1)c1ccc(OC(F)F)cc1,"[-1, 0]"
C14525,KEGG,"{u'e-': 156, u'C': 16, u'H': 14, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3",1,"[13, 14]",[12.61],CN(C(=O)COc1nc2ccccc2s1)c1ccccc1,"[-1, 0]"
C14526,KEGG,"{u'e-': 144, u'C': 15, u'H': 23, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3",0,[23],[],CCN(C(C)C(C)C)C(=O)SCc1ccccc1,[0]
C14527,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3",0,[8],[],COC(=O)C(=C)C,[0]
C14528,KEGG,"{u'e-': 186, u'H': 11, u'C': 15, u'O': 2, u'Cl': 4}","InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",0,"[11, 12, 13]","[6.88, 6.27]",CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c([O-])c(Cl)c1,"[-1, 0, 1]"
C14529,KEGG,"{u'e-': 178, u'H': 26, u'C': 20, u'O': 4}","InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2",0,[26],[],O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,[0]
C14530,KEGG,"{u'e-': 70, u'H': 10, u'C': 6, u'O': 3}","InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3",0,[10],[],CC(=C)C(=O)OCCO,[0]
C14531,KEGG,"{u'e-': 58, u'H': 2, u'C': 3, u'O': 2, u'N': 3}","InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)",0,"[2, 3]",[6.21],O=N(=O)c1ncc[n-]1,"[-1, 0]"
C14532,KEGG,"{u'e-': 136, u'H': 6, u'C': 9, u'O': 3, u'Cl': 3}","InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",0,"[6, 7]",[2.7],CC(Oc1c(Cl)cc(Cl)c(Cl)c1)C(=O)[O-],"[-1, 0]"
C14533,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",0,[12],[],Cc1cc(C)c(C)cc1,[0]
C14534,KEGG,"{u'e-': 74, u'H': 14, u'C': 10}","InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3",0,[14],[],Cc1cc(C)c(C)cc1C,[0]
C14535,KEGG,"{u'e-': 96, u'H': 13, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",0,"[13, 14]",[4.22],CC(C)(C)c1ccc(cc1)C(=O)[O-],"[-1, 0]"
C14536,KEGG,"{u'e-': 148, u'H': 11, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",1,"[10, 11, 12]","[8.97, 6.92]",COc1c([O-])cc2occ(c(=O)c2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C14537,KEGG,"{u'e-': 158, u'H': 20, u'C': 15, u'O': 6}","InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3",0,[20],[],CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,[0]
C14538,KEGG,"{u'e-': 182, u'H': 26, u'C': 18, u'O': 6}","InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3",0,[26],[],CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,[0]
C14539,KEGG,"{u'e-': 494, u'H': 62, u'C': 50, u'O': 13, u'N': 4}","InChI=1S/C50H62N4O13/c1-11-16-53-17-19-54(20-18-53)31-22-32(56)38-34(23-31)66-47-39(51-38)35-36-43(59)29(7)46-37(35)48(61)50(9,67-46)64-21-15-33(63-10)26(4)45(65-30(8)55)28(6)42(58)27(5)41(57)24(2)13-12-14-25(3)49(62)52-40(47)44(36)60/h12-15,21-24,26-28,33,41-42,45,56-59H,11,16-20H2,1-10H3,(H,52,62)/b13-12+,21-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1",1,"[61, 62, 63, 64, 65, 66]","[8.35, 5.78, 5.11, 4.53, 1.1]",CCC[NH+]1CCN(CC1)c1cc([O-])c2nc3c(oc2c1)c1NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc4c(C)c(=O)c(c1O)c3c4C2=O)C,"[-1, 0, 1, 2, 3, 4]"
C14540,KEGG,"{u'e-': 370, u'H': 44, u'C': 37, u'O': 12, u'N': 1}","InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",1,"[43, 44, 45, 46]","[7.03, 5.16, 0.66]",CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c([O-])c3C)C(=O)C(=CC2=O)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C,"[-2, -1, 0, 1]"
C14541,KEGG,"{u'e-': 134, u'H': 18, u'C': 18, u'O': 1}","InChI=1S/C18H18O/c1-3-15-16-10-9-14(19)11-17(16)12(2)18(15)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1",1,"[17, 18]",[9.35],CCC1=C([C@H](C)c2c1ccc(O)c2)c1ccccc1,"[-1, 0]"
C14542,KEGG,"{u'e-': 134, u'H': 18, u'C': 18, u'O': 1}","InChI=1S/C18H18O/c1-3-15-16-10-9-14(19)11-17(16)12(2)18(15)13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3/t12-/m0/s1",1,"[17, 18]",[9.35],CCC1=C([C@@H](C)c2c1ccc(O)c2)c1ccccc1,"[-1, 0]"
C14543,KEGG,"{u'e-': 134, u'H': 18, u'C': 18, u'O': 1}","InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1",1,"[17, 18]",[9.4],CCC1=C([C@H](C)c2ccccc12)c1ccc(O)cc1,"[-1, 0]"
C14544,KEGG,"{u'e-': 134, u'H': 18, u'C': 18, u'O': 1}","InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m0/s1",1,"[17, 18]",[9.4],CCC1=C([C@@H](C)c2ccccc12)c1ccc(O)cc1,"[-1, 0]"
C14545,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1",2,"[16, 17, 18]","[9.68, 9.08]",CCC1=C([C@@H](C)c2c1ccc(O)c2)c1ccc(O)cc1,"[-2, -1, 0]"
C14546,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m1/s1",2,"[16, 17, 18]","[9.68, 9.08]",CCC1=C([C@H](C)c2c1ccc(O)c2)c1ccc(O)cc1,"[-2, -1, 0]"
C14547,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m0/s1",2,"[16, 17, 18]","[9.68, 9.08]",CC[C@H]1c2c(cc(O)cc2)C(=C1c1ccc(O)cc1)C,"[-2, -1, 0]"
C14548,KEGG,"{u'e-': 142, u'H': 18, u'C': 18, u'O': 2}","InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m1/s1",2,"[16, 17, 18]","[9.68, 9.08]",CC[C@@H]1c2c(cc(O)cc2)C(=C1c1ccc(O)cc1)C,"[-2, -1, 0]"
C14549,KEGG,"{u'e-': 146, u'H': 16, u'C': 18, u'Si': 1, u'O': 1}","InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H",1,"[15, 16]",[10.47],O[Si](c1ccccc1)(c1ccccc1)c1ccccc1,"[-1, 0]"
C14550,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",1,"[23, 24]",[10.31],CCCCCCCCCc1ccc(O)cc1,"[-1, 0]"
C14551,KEGG,"{u'e-': 152, u'H': 22, u'C': 19, u'O': 2}","InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+",1,"[21, 22]",[9.43],CC/C(=C(/CC)\c1ccc(OC)cc1)/c1ccc(O)cc1,"[-1, 0]"
C14552,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",0,[28],[],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14553,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1",0,[30],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14554,KEGG,"{u'e-': 202, u'H': 32, u'C': 23, u'O': 4}","InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1",0,[32],[],CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14555,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C14556,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H",1,"[11, 12]",[9.75],Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"[-1, 0]"
C14557,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H",1,"[11, 12]",[9.77],Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,"[-1, 0]"
C14558,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H",1,"[11, 12]",[9.54],Oc1c2cc3ccc4cccc5ccc(c2ccc1)c3c45,"[-1, 0]"
C14559,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-18-11-14-6-3-5-12-8-9-16-15-7-2-1-4-13(15)10-17(18)20(16)19(12)14/h1-11,21H",1,"[11, 12]",[9.3],Oc1cc2cccc3ccc4c5ccccc5cc1c4c23,"[-1, 0]"
C14560,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11,21H",1,"[11, 12]",[9.33],Oc1cc2cc3ccccc3c3ccc4cccc1c4c23,"[-1, 0]"
C14561,KEGG,"{u'e-': 168, u'H': 24, u'C': 24}","InChI=1S/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2",0,[24],[],C=C(CC(CCc1ccccc1)c1ccccc1)c1ccccc1,[0]
C14562,KEGG,"{u'e-': 112, u'H': 16, u'C': 16}","InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2",0,[16],[],C=C(CCc1ccccc1)c1ccccc1,[0]
C14563,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-18-11-17-15-6-2-1-4-13(15)10-14-9-8-12-5-3-7-16(18)19(12)20(14)17/h1-11,21H",1,"[11, 12]",[9.3],Oc1c2cccc3ccc4cc5ccccc5c(c1)c4c23,"[-1, 0]"
C14564,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-17-11-14-6-3-5-12-8-9-15-10-13-4-1-2-7-16(13)20(17)19(15)18(12)14/h1-11,21H",1,"[11, 12]",[9.17],Oc1c2c3ccccc3cc3ccc4cccc(c1)c4c23,"[-1, 0]"
C14565,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1-11,21H",1,"[11, 12]",[9.43],Oc1c2c(ccc1)cc1ccc3cccc4ccc2c1c34,"[-1, 0]"
C14566,KEGG,"{u'e-': 110, u'H': 18, u'C': 10, u'O': 4}","InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3",0,[18],[],CCOC(=O)CCCCC(=O)OCC,[0]
C14567,KEGG,"{u'e-': 110, u'H': 14, u'C': 12, u'O': 3}","InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3",0,[14],[],COc1c(OC(=O)C)ccc(CC=C)c1,[0]
C14568,KEGG,"{u'e-': 162, u'C': 15, u'H': 22, u'O': 1, u'N': 1, u'Br': 1}","InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)",0,"[22, 23, 24]","[4.79, 2.68]",CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1,"[0, 1, 2]"
C14569,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'S': 2}","InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H",1,"[8, 9, 10]","[7.22, 6.21]",Sc1ccc(cc1)c1ccc([S-])cc1,"[-2, -1, 0]"
C14570,KEGG,"{u'e-': 94, u'H': 14, u'C': 8, u'O': 4}","InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3",0,[14],[],COC(=O)CCCCC(=O)OC,[0]
C14571,KEGG,"{u'e-': 142, u'C': 15, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3",0,[21],[],CC(C)(SC(=O)N1CCCCC1)c1ccccc1,[0]
C14572,KEGG,"{u'e-': 66, u'H': 12, u'C': 9}","InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3",0,[12],[],CCc1ccccc1C,[0]
C14573,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H,0,[5],[],Clc1cc(cc(Cl)c1Cl)c1cc(Cl)c(Cl)cc1,[0]
C14574,KEGG,"{u'e-': 168, u'H': 14, u'C': 16, u'O': 3, u'Cl': 2}","InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",1,"[13, 14]",[10.99],CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-1, 0]"
C14575,KEGG,"{u'e-': 198, u'H': 34, u'C': 22, u'O': 4}","InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3",0,[34],[],CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,[0]
C14576,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11,21H",1,"[11, 12]",[9.1],Oc1c2ccc3cccc4ccc(c5ccccc15)c2c34,"[-1, 0]"
C14577,KEGG,"{u'e-': 214, u'H': 38, u'C': 24, u'O': 4}","InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3",0,[38],[],CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,[0]
C14578,KEGG,"{u'e-': 246, u'H': 46, u'C': 28, u'O': 4}","InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3",0,[46],[],CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,[0]
C14579,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)",0,"[13, 14, 15]","[4.15, 2.59]",CNC(=O)Oc1cc(C)c(C)cc1,"[0, 1, 2]"
C14580,KEGG,"{u'e-': 164, u'C': 13, u'H': 16, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",0,[16],[],CCOP(=S)(OCC)Oc1noc(c1)c1ccccc1,[0]
C14581,KEGG,"{u'e-': 106, u'H': 16, u'C': 15}","InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2",0,[16],[],C(Cc1ccccc1)Cc1ccccc1,[0]
C14582,KEGG,"{u'e-': 66, u'H': 10, u'C': 8, u'O': 1}","InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",1,"[9, 10]",[10.71],Cc1cc(C)c(O)cc1,"[-1, 0]"
C14583,KEGG,"{u'e-': 74, u'H': 14, u'C': 10}","InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3",0,[14],[],CCc1ccc(CC)cc1,[0]
C14584,KEGG,"{u'e-': 138, u'H': 10, u'C': 13, u'S': 1, u'Cl': 2}","InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2",0,[10],[],Clc1ccc(CSc2ccc(Cl)cc2)cc1,[0]
C14585,KEGG,"{u'e-': 126, u'H': 11, u'C': 15, u'O': 1, u'Cl': 1}",InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+,0,[11],[],Clc1ccc(C=CC(=O)c2ccccc2)cc1,[0]
C14586,KEGG,"{u'e-': 180, u'H': 32, u'C': 22, u'O': 2}","InChI=1S/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,16-,17+,18-,19-,21+,22+/m0/s1",0,[32],[],C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C14587,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1",0,[24],[],C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,[0]
C14588,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1",0,[30],[],C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,[0]
C14589,KEGG,"{u'e-': 142, u'H': 12, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2",0,[12],[],O=N(=O)c1ccc(CCc2ccc(cc2)N(=O)=O)cc1,[0]
C14590,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",1,"[21, 22]",[9.67],C[C@]12CC[C@H]3[C@@H](C=Cc4c3ccc(O)c4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C14591,KEGG,"{u'e-': 102, u'H': 9, u'C': 13, u'O': 1, u'N': 1}",InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H,0,"[9, 10]",[3.79],o1c(cc2ccccc12)c1ccncc1,"[0, 1]"
C14592,KEGG,"{u'e-': 76, u'H': 5, u'C': 2, u'O': 3, u'N': 5}","InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",1,"[4, 5, 6]","[9.12, 2.37]",CN(N=O)C(=N)NN(=O)=O,"[-1, 0, 1]"
C14593,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1",1,"[25, 26]",[13.62],COc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@H](O)[C@H](O)C[C@H]3[C@@H]1CC2,"[-1, 0]"
C14594,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1",2,"[32, 33, 34]","[13.91, 12.59]",C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C14595,KEGG,"{u'e-': 54, u'H': 5, u'C': 2, u'O': 2, u'N': 3}","InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",0,"[5, 6, 7]","[4.41, 1.67]",CN(N=O)C(=O)N,"[0, 1, 2]"
C14596,KEGG,"{u'e-': 226, u'H': 34, u'C': 27, u'O': 3, u'N': 1}","InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3",2,"[32, 33, 34]","[13.3, 9.32]",CC[NH+](CC)CCOc1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1,"[-1, 0, 1]"
C14597,KEGG,"{u'e-': 140, u'H': 15, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11+",0,[15],[],COc1ccc(C=C(C#N)c2ccc(OC)cc2)cc1,[0]
C14598,KEGG,"{u'e-': 190, u'H': 32, u'C': 21, u'O': 4}","InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1",1,"[31, 32]",[12.68],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,"[-1, 0]"
C14599,KEGG,"{u'e-': 148, u'H': 15, u'C': 21, u'N': 1}",InChI=1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,0,[15],[],N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1,[0]
C14600,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1",1,"[27, 28]",[13.62],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O,"[-1, 0]"
C14601,KEGG,"{u'e-': 56, u'H': 8, u'C': 4, u'O': 3}","InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3",0,[8],[],COCC(=O)OC,[0]
C14602,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H",1,"[6, 7, 8]","[9.56, 4.81]",ONc1cc(O)ccc1,"[-1, 0, 1]"
C14603,KEGG,"{u'e-': 218, u'H': 38, u'C': 26, u'O': 3}","InChI=1S/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3/t20-,21+,22+,23-,24-,26-/m0/s1",0,[38],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,[0]
C14604,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",2,"[5, 6, 7, 8]","[12.17, 10.12, 3.93]",Nc1c(O)ccc(O)c1,"[-2, -1, 0, 1]"
C14605,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1",0,[32],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C14606,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1",0,[30],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14607,KEGG,"{u'e-': 244, u'H': 46, u'C': 29, u'O': 3}","InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1",0,[46],[],CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14608,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14609,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1",1,"[33, 34]",[12.7],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C14610,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1",1,"[4, 5, 6]","[7.88, 3.76]",[O-]C(=O)C[C@@H]1OC(=O)C=C1,"[-2, -1, 0]"
C14611,KEGG,"{u'e-': 122, u'H': 10, u'C': 13, u'Cl': 2}","InChI=1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H",0,[10],[],ClC(c1ccccc1)c1ccccc1Cl,[0]
C14612,KEGG,"{u'e-': 200, u'H': 20, u'C': 22, u'O': 6}","InChI=1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3",2,"[18, 19, 20]","[9.7, 9.1]",COC1=CC(=C(c2cc(OC)c(O)cc2)c2cc(OC)c(O)cc2)C=CC1=O,"[-2, -1, 0]"
C14613,KEGG,"{u'e-': 114, u'H': 11, u'C': 13, u'O': 3}","InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)",1,"[10, 11, 12]","[9.78, 4.39]",Oc1cc2ccc(CCC(=O)[O-])cc2cc1,"[-2, -1, 0]"
C14614,KEGG,"{u'e-': 118, u'H': 14, u'C': 10, u'S': 1, u'N': 4}","InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)",1,"[13, 14, 15]","[9.92, 4.69]",CCCCCSc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C14615,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C14616,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1",1,"[32, 33]",[13.61],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C14617,KEGG,"{u'e-': 112, u'H': 12, u'C': 12, u'N': 4}","InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+",0,"[12, 13, 14]","[3.57, 0.81]",Nc1cc(N)c(cc1)N=Nc1ccccc1,"[0, 1, 2]"
C14618,KEGG,"{u'e-': 202, u'H': 27, u'C': 21, u'O': 5, u'F': 1}","InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1",2,"[25, 26, 27]","[13.84, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C14619,KEGG,"{u'e-': 88, u'C': 8, u'Cl': 1, u'H': 8, u'O': 1, u'N': 1}","InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)",0,"[8, 9, 10]","[4.93, 0.1]",CC(=O)Nc1ccccc1Cl,"[0, 1, 2]"
C14620,KEGG,"{u'e-': 132, u'H': 11, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)",0,"[11, 12, 13]","[5.4, 1.28]",CC(=O)Nc1cc2c(oc(=O)c3ccccc23)cc1,"[0, 1, 2]"
C14621,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1",0,[27],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C,[0]
C14622,KEGG,"{u'e-': 134, u'H': 13, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+",0,[13],[],COc1ccc(/C=C/c2ccc(cc2)N(=O)=O)cc1,[0]
C14623,KEGG,"{u'e-': 94, u'H': 8, u'C': 7, u'S': 1, u'N': 4}","InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",1,"[7, 8, 9]","[9.92, 4.69]",CCSc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C14624,KEGG,"{u'e-': 222, u'H': 40, u'C': 25, u'O': 4}","InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1",0,[40],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC,[0]
C14625,KEGG,"{u'e-': 232, u'H': 31, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1",2,"[29, 30, 31]","[13.68, 12.57]",C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12,"[-2, -1, 0]"
C14626,KEGG,"{u'e-': 198, u'C': 18, u'Cl': 2, u'H': 18, u'O': 2, u'N': 3}","InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+",0,"[18, 19, 20]","[3.37, 1.42]",Cc1c(ccc(c1)N(CCCl)CCCl)N=Nc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C14627,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1",1,"[27, 28]",[13.98],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O,"[-1, 0]"
C14628,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1",1,"[29, 30]",[8.96],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=C(C[C@]34C)C=O)O)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C14629,KEGG,"{u'e-': 224, u'H': 31, u'C': 24, u'O': 5, u'F': 1}","InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1",1,"[30, 31]",[13.64],C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12,"[-1, 0]"
C14630,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1",1,"[30, 31]",[13.66],C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12,"[-1, 0]"
C14631,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1",0,[30],[],C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,[0]
C14632,KEGG,"{u'e-': 186, u'H': 30, u'C': 22, u'O': 3}","InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1",0,[30],[],C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C14633,KEGG,"{u'e-': 126, u'H': 13, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)",1,"[12, 13, 14, 15]","[9.98, 5.71, 1.15]",CC(=O)Nc1cc2c(cc1)c1c(C2)cc(O)cc1,"[-1, 0, 1, 2]"
C14634,KEGG,"{u'e-': 228, u'H': 40, u'C': 26, u'O': 4}","InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1",0,[40],[],CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1,[0]
C14635,KEGG,"{u'e-': 202, u'H': 32, u'C': 23, u'O': 4}","InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(=O)C)[C@@H]3CC=C2C1,[0]
C14636,KEGG,"{u'e-': 224, u'H': 29, u'C': 23, u'O': 6, u'F': 1}","InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",2,"[27, 28, 29]","[13.68, 12.57]",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-2, -1, 0]"
C14637,KEGG,"{u'e-': 182, u'H': 24, u'C': 21, u'O': 4}","InChI=1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1",1,"[23, 24]",[7.3],C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H]1OC(=O)C=C21,"[-1, 0]"
C14638,KEGG,"{u'e-': 212, u'H': 29, u'C': 21, u'O': 6, u'F': 1}","InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1",3,"[26, 27, 28, 29]","[13.97, 13.41, 11.75]",C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,"[-3, -2, -1, 0]"
C14639,KEGG,"{u'e-': 78, u'H': 9, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2",1,"[8, 9, 10]","[11.24, 1.76]",ON=C1Cc2ccccc2C1,"[-1, 0, 1]"
C14640,KEGG,"{u'e-': 216, u'H': 36, u'C': 26, u'O': 3}","InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1",1,"[35, 36]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,"[-1, 0]"
C14641,KEGG,"{u'e-': 364, u'H': 78, u'C': 45, u'O': 2}","InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",0,[78],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C,[0]
C14642,KEGG,"{u'e-': 214, u'H': 32, u'C': 25, u'O': 4}","InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1",0,[32],[],CC(=O)O[C@]1(C(=O)C)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14643,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",0,[32],[],C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C14644,KEGG,"{u'e-': 114, u'C': 7, u'H': 7, u'N': 2, u'S': 1, u'Br': 1}","InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)",1,"[6, 7, 8]","[13.08, 1.1]",NC(=S)Nc1ccc(Br)cc1,"[-1, 0, 1]"
C14645,KEGG,"{u'e-': 218, u'H': 32, u'C': 27, u'O': 3}","InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1",1,"[31, 32]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,"[-1, 0]"
C14646,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C,[0]
C14647,KEGG,"{u'e-': 212, u'H': 27, u'C': 21, u'O': 3, u'Br': 1}","InChI=1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1",0,[27],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C,[0]
C14648,KEGG,"{u'e-': 218, u'H': 31, u'C': 23, u'O': 4, u'Cl': 1}","InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1",0,[31],[],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C14649,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O,[0]
C14650,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",1,"[19, 20]",[9.67],C[C@]12CC[C@H]3[C@@H](C=Cc4c3ccc(O)c4)[C@@H]1CCC2=O,"[-1, 0]"
C14651,KEGG,"{u'e-': 208, u'H': 30, u'C': 23, u'O': 5}","InChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1",0,[30],[],CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C,[0]
C14652,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3/t14-,16-,17-,18+,19+,20+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=C3CC[C@@H](O)C4)[C@@H]1CC[C@@]2(O)C#C,[0]
C14653,KEGG,"{u'e-': 224, u'H': 31, u'C': 24, u'O': 5, u'F': 1}","InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1",1,"[30, 31]",[13.64],CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,"[-1, 0]"
C14654,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C14655,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1",0,[28],[],CC1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C,[0]
C14656,KEGG,"{u'e-': 126, u'H': 13, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H13NO2/c1-9(17)16-14-7-11-6-10-4-2-3-5-12(10)13(11)8-15(14)18/h2-5,7-8,18H,6H2,1H3,(H,16,17)",1,"[12, 13, 14]","[9.4, 5.76]",CC(=O)Nc1c(O)cc2c(Cc3ccccc23)c1,"[-1, 0, 1]"
C14657,KEGG,"{u'e-': 148, u'H': 14, u'C': 21, u'O': 1}",InChI=1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H,0,[14],[],O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1,[0]
C14658,KEGG,"{u'e-': 196, u'H': 34, u'C': 23, u'O': 3}","InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CC=C2C1,[0]
C14660,KEGG,"{u'e-': 148, u'H': 21, u'C': 17, u'O': 3}","InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)",0,"[21, 22]",[4.4],CCC1=C(CCC(C1C)C(=O)[O-])c1ccc(OC)cc1,"[-1, 0]"
C14661,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1",0,[30],[],CC[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]12C,[0]
C14662,KEGG,"{u'e-': 118, u'H': 11, u'C': 14, u'O': 2, u'N': 1}",InChI=1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+,0,[11],[],O=N(=O)c1ccc(/C=C/c2ccccc2)cc1,[0]
C14663,KEGG,"{u'e-': 212, u'H': 38, u'C': 25, u'O': 3}","InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1",0,[38],[],CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14664,KEGG,"{u'e-': 234, u'H': 33, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",1,"[32, 33]",[13.41],CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO,"[-1, 0]"
C14665,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1",1,"[29, 30]",[9.31],C[C@]1(O)CC[C@H]2[C@@H]3CCC4C(=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C14666,KEGG,"{u'e-': 114, u'H': 16, u'C': 15, u'O': 1}","InChI=1S/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3",0,[16],[],COc1ccc(CCc2ccccc2)cc1,[0]
C14667,KEGG,"{u'e-': 228, u'H': 36, u'C': 28, u'O': 3}","InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1",0,[36],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,[0]
C14668,KEGG,"{u'e-': 214, u'H': 28, u'C': 23, u'O': 6}","InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1",1,"[27, 28]",[12.6],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C,"[-1, 0]"
C14669,KEGG,"{u'e-': 214, u'H': 29, u'C': 21, u'O': 3, u'Br': 1}","InChI=1S/C21H29BrO3/c1-11(23)15-6-7-16-14-5-4-12-10-13(24)8-9-20(12,2)17(14)18(25)19(22)21(15,16)3/h10,14-19,25H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21+/m0/s1",1,"[28, 29]",[13.9],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](Br)[C@]12C,"[-1, 0]"
C14670,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m0/s1",1,"[25, 26]",[13.94],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34O)[C@@H]1CC[C@@]2(O)C#C,"[-1, 0]"
C14671,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1",0,[28],[],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14672,KEGG,"{u'e-': 114, u'H': 11, u'C': 13, u'O': 1, u'Cl': 1}","InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H",1,"[10, 11]",[13.71],OC(c1ccccc1)c1ccc(Cl)cc1,"[-1, 0]"
C14673,KEGG,"{u'e-': 268, u'H': 48, u'C': 34, u'O': 2}","InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1,[0]
C14674,KEGG,"{u'e-': 242, u'H': 36, u'C': 29, u'O': 4}","InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1",0,[36],[],CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccccc1,[0]
C14675,KEGG,"{u'e-': 210, u'H': 32, u'C': 23, u'O': 5}","InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1",0,[32],[],CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C14676,KEGG,"{u'e-': 188, u'H': 29, u'C': 21, u'O': 2, u'Cl': 1}","InChI=1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1",0,[29],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14677,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[0]
C14678,KEGG,"{u'e-': 126, u'H': 13, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)",1,"[12, 13, 14, 15]","[9.79, 5.81, 1.08]",CC(=O)Nc1cc2c(cc1)c1c(C2)cccc1O,"[-1, 0, 1, 2]"
C14679,KEGG,"{u'e-': 112, u'H': 14, u'C': 15, u'O': 1}","InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+",0,[14],[],COc1ccc(/C=C/c2ccccc2)cc1,[0]
C14680,KEGG,"{u'e-': 186, u'H': 36, u'C': 21, u'O': 3}","InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1",1,"[35, 36]",[13.42],C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C14681,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1",0,[28],[],CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C,[0]
C14682,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1",0,[28],[],COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1,[0]
C14683,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C14684,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C,[0]
C14685,KEGG,"{u'e-': 98, u'H': 14, u'C': 14}","InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2",0,[14],[],C(Cc1ccccc1)c1ccccc1,[0]
C14686,KEGG,"{u'e-': 102, u'H': 24, u'C': 12, u'N': 1}","InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2",1,"[23, 24]",[11.12],C1CCC(CC1)[NH2+]C1CCCCC1,"[0, 1]"
C14687,KEGG,"{u'e-': 50, u'H': 10, u'C': 4, u'O': 2}","InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3",0,[10],[],CCOCCO,[0]
C14688,KEGG,"{u'e-': 74, u'H': 8, u'C': 4, u'O': 1, u'Cl': 2}",InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2,0,[8],[],ClCCOCCCl,[0]
C14689,KEGG,"{u'e-': 58, u'H': 10, u'C': 4, u'O': 3}","InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",0,[10],[],OCCOCCO,[0]
C14690,KEGG,"{u'e-': 106, u'H': 26, u'C': 8, u'N': 5}","InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",3,"[23, 24, 25, 26, 27, 28]","[9.81, 9.25, 8.47, 4.92, 3.87]",[NH3+]CCNCC[NH2+]CCNCC[NH3+],"[0, 1, 2, 3, 4, 5]"
C14691,KEGG,"{u'e-': 58, u'H': 16, u'C': 6, u'N': 1}","InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",1,"[15, 16]",[10.21],CC[NH+](CC)CC,"[0, 1]"
C14692,KEGG,"{u'e-': 94, u'H': 1, u'C': 1, u'Br': 2, u'Cl': 1}",InChI=1S/CHBr2Cl/c2-1(3)4/h1H,0,[1],[],ClC(Br)Br,[0]
C14693,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",1,"[23, 24]",[11.6],Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"[-1, 0]"
C14694,KEGG,"{u'e-': 116, u'H': 13, u'C': 16, u'N': 1}","InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H",0,"[13, 14]",[0.52],N(c1ccccc1)c1cc2ccccc2cc1,"[0, 1]"
C14695,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 6, u'N': 1}","InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",0,"[7, 8, 9, 10, 11]","[5.58, 3.2, 2.68, 1.78]",[O-]C(=O)C[NH+](CC(=O)[O-])CC(=O)[O-],"[-2, -1, 0, 1, 2]"
C14696,KEGG,"{u'e-': 82, u'H': 20, u'C': 9, u'O': 1}","InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3",0,[20],[],CCCCCCCCCO,[0]
C14697,KEGG,"{u'e-': 90, u'H': 16, u'C': 11, u'O': 1}","InChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3",1,"[15, 16]",[10.31],CC(C)CCc1ccc(O)cc1,"[-1, 0]"
C14698,KEGG,"{u'e-': 106, u'H': 20, u'C': 13, u'O': 1}","InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3",1,"[19, 20]",[10.31],CCCCCCCc1ccc(O)cc1,"[-1, 0]"
C14699,KEGG,"{u'e-': 176, u'H': 6, u'C': 10, u'O': 1, u'Cl': 6}","InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H",0,[6],[],OC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,[0]
C14700,KEGG,"{u'e-': 82, u'C': 4, u'F': 3, u'H': 6, u'Cl': 1, u'O': 1}","InChI=1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3",0,[6],[],CCOC(F)(F)C(F)Cl,[0]
C14701,KEGG,"{u'e-': 98, u'H': 14, u'C': 12, u'N': 2}","InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2",0,[14],[],C[n+]1ccc(cc1)c1cc[n+](C)cc1,[2]
C14702,KEGG,"{u'e-': 86, u'H': 4, u'C': 6, u'O': 4, u'N': 2}",InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,0,[4],[],O=N(=O)c1ccccc1N(=O)=O,[0]
C14703,KEGG,"{u'e-': 84, u'H': 12, u'C': 12}","InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3",0,[12],[],Cc1cccc2cccc(C)c12,[0]
C14704,KEGG,"{u'e-': 40, u'H': 6, u'C': 2, u'O': 1, u'N': 2}",InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,0,"[6, 7]",[3.52],CN(C)N=O,"[0, 1]"
C14705,KEGG,"{u'e-': 82, u'H': 2, u'C': 2, u'Cl': 4}","InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2",0,[2],[],ClCC(Cl)(Cl)Cl,[0]
C14706,KEGG,"{u'e-': 82, u'H': 10, u'C': 4, u'S': 1, u'O': 4}","InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3",0,[10],[],CCOS(=O)(=O)OCC,[0]
C14707,KEGG,"{u'e-': 112, u'H': 1, u'C': 1, u'Br': 3}",InChI=1S/CHBr3/c2-1(3)4/h1H,0,[1],[],BrC(Br)Br,[0]
C14708,KEGG,"{u'e-': 76, u'H': 1, u'C': 1, u'Br': 1, u'Cl': 2}",InChI=1S/CHBrCl2/c2-1(3)4/h1H,0,[1],[],ClC(Cl)Br,[0]
C14709,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3",0,[14],[],CC(C)(C)OC(=O)c1ccccc1,[0]
C14710,KEGG,"{u'e-': 42, u'H': 10, u'C': 4, u'O': 1}","InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",0,[10],[],CC(C)CO,[0]
C14711,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2,0,[0],[],[Cl-],[-1]
C14712,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'N': 1, u'Cl': 2}","InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",0,"[5, 6]",[1.9],Nc1c(Cl)ccc(Cl)c1,"[0, 1]"
C14713,KEGG,"{u'e-': 94, u'H': 5, u'C': 6, u'O': 4, u'N': 3}","InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",0,[5],[],Nc1c(cc(cc1)N(=O)=O)N(=O)=O,[0]
C14714,KEGG,"{u'e-': 162, u'H': 10, u'C': 14, u'Cl': 4}","InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H",0,[10],[],ClC(Cl)C(c1ccc(Cl)cc1)c1cc(Cl)ccc1,[0]
C14715,KEGG,"{u'e-': 82, u'H': 9, u'C': 8, u'O': 1, u'Cl': 1}","InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",1,"[8, 9]",[9.21],Cc1cc(O)cc(C)c1Cl,"[-1, 0]"
C14716,KEGG,"{u'e-': 136, u'H': 22, u'C': 15, u'O': 3}","InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3",1,"[21, 22]",[8.5],CCCCC(CC)COC(=O)c1ccc(O)cc1,"[-1, 0]"
C14717,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1",0,"[27, 28]",[4.66],CCCCCC=CC=C1[C@@H](C/C=C\CCCC(=O)[O-])C=CC1=O,"[-1, 0]"
C14718,KEGG,"{u'e-': 128, u'H': 20, u'C': 14, u'O': 3}","InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3",1,"[19, 20]",[8.5],CCCCCCCOC(=O)c1ccc(O)cc1,"[-1, 0]"
C14719,KEGG,"{u'e-': 146, u'H': 19, u'C': 17, u'O': 3}","InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)",1,"[18, 19, 20]","[9.78, 4.54]",CCC(c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-],"[-2, -1, 0]"
C14720,KEGG,"{u'e-': 156, u'H': 16, u'C': 18, u'O': 4}","InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3",1,"[15, 16]",[7.73],CCc1c(c(=O)oc2c1ccc(O)c2)c1ccc(OC)cc1,"[-1, 0]"
C14721,KEGG,"{u'e-': 342, u'H': 44, u'C': 35, u'O': 10, u'N': 1}","InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1",1,"[43, 44, 45, 46, 47]","[7.96, 5.96, 5.09, 0.76]",C[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)c3c(c([O-])c(C)c(O)c3C2=O)C(=O)C(=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C,"[-2, -1, 0, 1, 2]"
C14722,KEGG,"{u'e-': 348, u'H': 42, u'C': 35, u'O': 11, u'N': 1}","InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29?,33-,35?/m0/s1",2,"[40, 41, 42, 43, 44, 45]","[12.04, 7.96, 5.96, 5.09, 0.76]",C[C@@H]1C(O)[C@@H]2C=C(C)C(=O)c3c4C(=O)C=C(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O)C)C(=O)c4c(O)c(C)c3[O-],"[-3, -2, -1, 0, 1, 2]"
C14723,KEGG,"{u'e-': 346, u'H': 40, u'C': 35, u'O': 11, u'N': 1}","InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1",2,"[38, 39, 40, 41, 42, 43]","[13.92, 7.96, 5.96, 5.09, 0.78]",C[C@@H]1[C@@H](O)[C@@H]2C=C(C)C(=O)c3c4C(=O)C=C(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)C)C(=O)c4c(O)c(C)c3[O-],"[-3, -2, -1, 0, 1, 2]"
C14724,KEGG,"{u'e-': 340, u'H': 40, u'C': 34, u'O': 11, u'N': 1}","InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-",2,"[38, 39, 40, 41, 42]","[13.79, 7.03, 5.16, 0.66]",CC1C=CC=C(C)C(=O)NC2=CC(=O)c3c(c([O-])c(C)c4c3C(=O)C(C)(O4)O/C=C/C(O)C(C)C(O)C(C)C(O)C(C)C1O)C2=O,"[-3, -2, -1, 0, 1]"
C14725,KEGG,"{u'e-': 342, u'H': 43, u'C': 34, u'O': 11, u'N': 1}","InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1",4,"[39, 40, 41, 42, 43]","[13.97, 10.73, 8.94, 7.16]",C[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c3c4c(OC(C)(O/C=C/[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C4=O)c(C)c(O)c3c2O,"[-4, -3, -2, -1, 0]"
C14726,KEGG,"{u'e-': 202, u'H': 2, u'C': 12, u'O': 1, u'Cl': 7}","InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H",0,"[2, 3]",[5.77],[O-]c1c(Cl)cc(c(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14727,KEGG,"{u'e-': 364, u'H': 45, u'C': 36, u'O': 12, u'N': 1}","InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36?/m0/s1",4,"[41, 42, 43, 44, 45]","[13.98, 10.73, 8.94, 7.16]",C[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c3c4c(OC(C)(O/C=C/[C@H](O)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C4=O)c(C)c(O)c3c2O,"[-4, -3, -2, -1, 0]"
C14728,KEGG,"{u'e-': 186, u'H': 3, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H",0,"[3, 4]",[5.79],[O-]c1c(Cl)cc(c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)cc1,"[-1, 0]"
C14729,KEGG,"{u'e-': 170, u'H': 4, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-7-2-1-6(10(16)11(7)17)5-3-8(14)12(18)9(15)4-5/h1-4,18H",0,"[4, 5]",[6.27],[O-]c1c(Cl)cc(cc1Cl)c1c(Cl)c(Cl)c(Cl)cc1,"[-1, 0]"
C14730,KEGG,"{u'e-': 186, u'H': 3, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H",0,"[3, 4]",[5.78],[O-]c1c(Cl)cc(c(Cl)c1Cl)c1cc(Cl)c(Cl)cc1Cl,"[-1, 0]"
C14731,KEGG,"{u'e-': 182, u'H': 23, u'C': 18, u'O': 2, u'Br': 1}","InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",2,"[21, 22, 23]","[13.79, 10.33]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1C[C@@H](Br)[C@@H]2O,"[-2, -1, 0]"
C14732,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+",0,"[29, 30]",[4.43],CCCCC/C=C\C/C=C\CC=CC=CC(=O)CCCC(=O)[O-],"[-1, 0]"
C14733,KEGG,"{u'e-': 154, u'H': 6, u'C': 12, u'O': 1, u'Cl': 4}","InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H",1,"[5, 6]",[9.77],Oc1cccc(c1)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C14734,KEGG,"{u'e-': 122, u'H': 8, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H",1,"[7, 8]",[9.77],Oc1cccc(c1)c1c(Cl)ccc(Cl)c1,"[-1, 0]"
C14736,KEGG,"{u'e-': 122, u'H': 8, u'C': 12, u'O': 1, u'Cl': 2}","InChI=1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H",1,"[7, 8]",[9.5],Oc1ccccc1c1c(Cl)ccc(Cl)c1,"[-1, 0]"
C14737,KEGG,"{u'e-': 138, u'H': 6, u'C': 12, u'O': 1, u'Cl': 3}","InChI=1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H",0,"[6, 7]",[6.42],[O-]c1c(Cl)cc(cc1Cl)c1ccc(Cl)cc1,"[-1, 0]"
C14738,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3",2,"[18, 19, 20]","[10.54, 9.94]",CCC1C(C(C)c2c1ccc(O)c2)c1ccc(O)cc1,"[-2, -1, 0]"
C14739,KEGG,"{u'e-': 160, u'H': 20, u'C': 18, u'O': 4}","InChI=1S/C18H20O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,19-22H,3-4H2,1-2H3/b14-13+",4,"[16, 17, 18, 19, 20]","[12.92, 12.32, 9.51, 8.91]",CCC(=C(CC)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C14740,KEGG,"{u'e-': 152, u'H': 20, u'C': 18, u'O': 3}","InChI=1S/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3/b16-15+",3,"[17, 18, 19, 20]","[12.62, 9.64, 9.01]",CCC(=C(CC)c1cc(O)c(O)cc1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C14741,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3",1,"[13, 14]",[10.39],CC(C)c1c(C)cc(O)cc1,"[-1, 0]"
C14742,KEGG,"{u'e-': 104, u'H': 10, u'C': 12, u'O': 1, u'N': 2}",InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,0,[10],[],O=NN(c1ccccc1)c1ccccc1,[0]
C14743,KEGG,"{u'e-': 76, u'H': 14, u'C': 9, u'O': 1}","InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",0,[14],[],CC1=CC(=O)CC(C)(C)C1,[0]
C14744,KEGG,"{u'e-': 166, u'H': 6, u'C': 10, u'O': 4, u'Cl': 4}",InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,0,[6],[],COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,[0]
C14745,KEGG,"{u'e-': 186, u'H': 21, u'C': 21, u'O': 4, u'N': 1}","InChI=1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3",0,[21],[],CCn1c2ccc(OC(=O)C)cc2c(C)c1c1ccc(OC(=O)C)cc1,[0]
C14746,KEGG,"{u'e-': 104, u'H': 14, u'C': 10, u'N': 2, u'Cl': 1}","InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+",1,"[13, 14]",[9.37],CN(C)C=[NH+]c1c(C)cc(Cl)cc1,"[0, 1]"
C14747,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",2,"[10, 11, 12]","[11.9, 8.26]",Oc1ccccc1Cc1ccccc1O,"[-2, -1, 0]"
C14748,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-",0,"[31, 32]",[4.82],OCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14749,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m1/s1",0,"[31, 32]",[4.82],C[C@@H](O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14750,KEGG,"{u'e-': 172, u'H': 24, u'C': 18, u'O': 5}","InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1",2,"[22, 23, 24]","[10.38, 8.54]",C[C@H]1CCC[C@H](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C14751,KEGG,"{u'e-': 172, u'H': 24, u'C': 18, u'O': 5}","InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1",2,"[22, 23, 24]","[10.38, 8.54]",C[C@H]1CCC[C@@H](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C14752,KEGG,"{u'e-': 174, u'H': 26, u'C': 18, u'O': 5}","InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1",2,"[24, 25, 26]","[10.53, 8.68]",C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C14753,KEGG,"{u'e-': 174, u'H': 26, u'C': 18, u'O': 5}","InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1",2,"[24, 25, 26]","[10.53, 8.68]",C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C14754,KEGG,"{u'e-': 172, u'H': 24, u'C': 18, u'O': 5}","InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1",2,"[22, 23, 24]","[10.53, 8.68]",C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"[-2, -1, 0]"
C14755,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 1, u'Cl': 1}","InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H",1,"[8, 9]",[8.83],Oc1cc(Cl)c(cc1)c1ccccc1,"[-1, 0]"
C14756,KEGG,"{u'e-': 170, u'H': 4, u'C': 12, u'O': 1, u'Cl': 5}","InChI=1S/C12H5Cl5O/c13-5-2-1-3-6(14)9(5)10-7(15)4-8(18)11(16)12(10)17/h1-4,18H",0,"[4, 5]",[6.54],[O-]c1c(Cl)c(Cl)c(c(Cl)c1)c1c(Cl)cccc1Cl,"[-1, 0]"
C14757,KEGG,"{u'e-': 176, u'H': 26, u'C': 21, u'O': 3}","InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1",2,"[24, 25, 26]","[12.9, 10.21]",CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCc3c(ccc(O)c3)[C@@H]12,"[-2, -1, 0]"
C14758,KEGG,"{u'e-': 290, u'H': 55, u'C': 34, u'O': 3, u'N': 1}","InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1",1,"[54, 55]",[10.32],CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2c(ccc(O)c2)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,"[-1, 0]"
C14759,KEGG,"{u'e-': 106, u'H': 12, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",0,"[12, 13, 14]","[4.64, 3.76]",Nc1ccc(Oc2ccc(N)cc2)cc1,"[0, 1, 2]"
C14760,KEGG,"{u'e-': 276, u'C': 20, u'H': 11, u'O': 10, u'N': 2, u'S': 3}","InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;",1,"[10, 11]",[9.78],[O-]S(=O)(=O)c1cc2c(cc1)C(=NNc1ccc(c3ccccc13)S(=O)(=O)[O-])C(=O)C(=C2)S(=O)(=O)[O-],"[-4, -3]"
C14761,KEGG,"{u'e-': 110, u'H': 14, u'C': 16}","InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+",0,[14],[],C(=C\c1ccccc1)/C=C/c1ccccc1,[0]
C14762,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1",0,"[31, 32]",[4.99],CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C14763,KEGG,"{u'e-': 104, u'H': 12, u'C': 14, u'O': 1}","InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+",1,"[11, 12]",[9.5],Oc1ccc(/C=C/c2ccccc2)cc1,"[-1, 0]"
C14764,KEGG,"{u'e-': 84, u'C': 4, u'H': 5, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)",1,"[4, 5]",[8.85],NS(=O)(=O)c1cccs1,"[-1, 0]"
C14765,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+",0,"[29, 30]",[4.99],CCCCCC(=O)C=CC=CCCCCCCCC(=O)[O-],"[-1, 0]"
C14766,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+",0,"[29, 30]",[4.61],CCCCCC=CC=CC(=O)CCCCCCCC(=O)[O-],"[-1, 0]"
C14767,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1",0,"[31, 32]",[4.68],CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)[O-],"[-1, 0]"
C14768,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",0,"[31, 32]",[4.46],CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)[O-],"[-1, 0]"
C14769,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-",0,"[31, 32]",[4.46],CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14770,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-",0,"[31, 32]",[4.82],CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14771,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-",0,"[31, 32]",[4.82],CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14772,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-",1,"[32, 33, 34]","[13.87, 4.45]",CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)[O-],"[-2, -1, 0]"
C14773,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-",1,"[32, 33, 34]","[13.84, 4.36]",CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14774,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-",1,"[32, 33, 34]","[13.84, 4.82]",CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14775,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 4}","InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",1,"[32, 33, 34]","[13.87, 4.82]",CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14776,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1",0,"[31, 32]",[4.68],CCCCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14777,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1",0,"[31, 32]",[4.89],CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14778,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1",0,"[31, 32]",[4.82],CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14779,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1",0,"[31, 32]",[4.49],CCCCC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14780,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1",0,"[31, 32]",[4.82],CCCCC/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14781,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1",0,"[31, 32]",[4.82],CCCCC[C@H](O)/C=C/C1OC1C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14782,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1",1,"[32, 33, 34]","[13.61, 4.82]",CCCCC[C@H](O)/C=C/C(O)C(O)C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14783,KEGG,"{u'e-': 82, u'H': 6, u'C': 10, u'O': 2}",InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,0,[6],[],O=C1C=Cc2ccccc2C1=O,[0]
C14784,KEGG,"{u'e-': 94, u'H': 10, u'C': 10, u'O': 3}","InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H",1,"[9, 10]",[12.83],OC1C2OC2c2ccccc2C1O,"[-1, 0]"
C14785,KEGG,"{u'e-': 84, u'H': 8, u'C': 10, u'O': 2}","InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",2,"[6, 7, 8]","[11.15, 9.3]",Oc1ccc(O)c2ccccc12,"[-2, -1, 0]"
C14786,KEGG,"{u'e-': 76, u'H': 8, u'C': 10, u'O': 1}","InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1",0,[8],[],O1[C@H]2C=Cc3ccccc3[C@@H]12,[0]
C14787,KEGG,"{u'e-': 76, u'H': 8, u'C': 10, u'O': 1}","InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1",0,[8],[],O1[C@@H]2C=Cc3ccccc3[C@H]12,[0]
C14788,KEGG,"{u'e-': 82, u'H': 7, u'C': 10, u'O': 1, u'N': 1}",InChI=1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,0,"[7, 8]",[1.04],O=Nc1cccc2ccccc12,"[0, 1]"
C14789,KEGG,"{u'e-': 84, u'H': 9, u'C': 10, u'O': 1, u'N': 1}","InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H",0,"[9, 10]",[4.79],ONc1cccc2ccccc12,"[0, 1]"
C14790,KEGG,"{u'e-': 76, u'H': 9, u'C': 10, u'N': 1}","InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",0,"[9, 10]",[4.13],Nc1cccc2ccccc12,"[0, 1]"
C14791,KEGG,"{u'e-': 238, u'C': 20, u'H': 24, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15+,18+/m0/s1",2,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.78, 9.54, 5.64, 4.21, 3.36, 1.95, 1.43]",[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14792,KEGG,"{u'e-': 238, u'C': 20, u'H': 24, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1",2,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.78, 9.54, 5.64, 4.21, 3.36, 1.95, 1.43]",[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14793,KEGG,"{u'e-': 238, u'C': 20, u'H': 24, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t13-,14-,15+,18+/m0/s1",1,"[23, 24, 25, 26, 27, 28, 29]","[9.54, 5.69, 4.04, 3.33, 1.96, 1.44]",[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14794,KEGG,"{u'e-': 178, u'H': 29, u'C': 18, u'O': 5}","InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1",0,"[29, 30]",[4.41],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CC(=O)[O-],"[-1, 0]"
C14795,KEGG,"{u'e-': 180, u'H': 31, u'C': 18, u'O': 5}","InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1",0,"[31, 32]",[4.51],CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(=O)[O-],"[-1, 0]"
C14796,KEGG,"{u'e-': 162, u'C': 15, u'H': 16, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1",1,"[15, 16, 17, 18, 19]","[13.78, 5.87, 3.81, 1.07]",CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C14797,KEGG,"{u'e-': 162, u'C': 15, u'H': 16, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1",0,"[16, 17, 18, 19]","[5.96, 3.88, 1.08]",CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)[O-],"[-1, 0, 1, 2]"
C14798,KEGG,"{u'e-': 162, u'C': 15, u'H': 16, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-,14-/m0/s1",1,"[15, 16, 17, 18, 19]","[13.78, 5.87, 3.81, 1.07]",CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C14799,KEGG,"{u'e-': 138, u'H': 11, u'C': 13, u'S': 1, u'O': 4}","InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/t10-,12-/m1/s1",0,"[11, 12]",[3.17],O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C(=O)[O-],"[-1, 0]"
C14800,KEGG,"{u'e-': 98, u'H': 7, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H",0,[7],[],O=N(=O)c1cccc2c1C=CC1OC21,[0]
C14801,KEGG,"{u'e-': 108, u'H': 9, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H",1,"[8, 9]",[13.03],OC1C=Cc2c(cccc2N(=O)=O)C1O,"[-1, 0]"
C14802,KEGG,"{u'e-': 98, u'H': 7, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H",0,[7],[],O=N(=O)c1cccc2c1C1OC1C=C2,[0]
C14803,KEGG,"{u'e-': 260, u'C': 20, u'H': 23, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,12-,14?,18?/m0/s1",2,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.99, 9.54, 5.29, 3.88, 3.05, 1.82, 1.1]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1c(ccc2)N(=O)=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14804,KEGG,"{u'e-': 260, u'C': 20, u'H': 23, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1",2,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.35, 9.54, 5.34, 3.99, 3.11, 1.82, 1.1]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(C1O)c(ccc2)N(=O)=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14805,KEGG,"{u'e-': 260, u'C': 20, u'H': 23, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-,15?,18?/m0/s1",2,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.57, 9.54, 5.48, 4.07, 3.19, 1.83, 1.12]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2N(=O)=O)C1O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14806,KEGG,"{u'e-': 260, u'C': 20, u'H': 23, u'O': 9, u'N': 4, u'S': 1}","InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t12-,13-,15?,18?/m0/s1",1,"[22, 23, 24, 25, 26, 27, 28]","[9.54, 5.4, 3.93, 3.08, 1.82, 1.12]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1cccc2N(=O)=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14807,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+",0,"[29, 30]",[4.89],CCCCCCC=CC(=O)C=CC=CC/C=C\CCCC(=O)[O-],"[-1, 0]"
C14808,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1",0,"[31, 32]",[4.68],CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/C(O)C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14809,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1",1,"[32, 33, 34]","[13.61, 4.68]",CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14810,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1",1,"[30, 31, 32]","[13.75, 4.82]",CCCCC/C=C\C[C@@H]1O[C@@H]1C(O)/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14811,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1",1,"[32, 33, 34]","[13.03, 4.82]",CCCCC/C=C\C[C@@H](O)[C@H](O)C(O)/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14812,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1",1,"[30, 31, 32]","[11.71, 4.89]",CCCCC/C=C\C[C@@H](OO)/C=C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14813,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+",0,"[31, 32]",[4.82],CCCCCC1OC1/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14814,KEGG,"{u'e-': 194, u'H': 33, u'C': 20, u'O': 5}","InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+",1,"[32, 33, 34]","[13.63, 4.82]",CCCCCC(O)C(O)/C=C/C(O)C/C=C\C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14815,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1",0,"[29, 30]",[4.49],CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-],"[-1, 0]"
C14816,KEGG,"{u'e-': 456, u'C': 41, u'F': 2, u'H': 47, u'O': 9, u'N': 8, u'P': 1}","InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/t29-,30+,38-,41-/m0/s1",0,"[47, 48, 49, 50, 51]","[6.81, 3.93, 2.38, 1.65]",CC[C@@H]([C@H](C)OC(=O)CCCOP(=O)([O-])[O-])n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(C2)c2c(F)cc(F)cc2)cc1,"[-2, -1, 0, 1, 2]"
C14817,KEGG,"{u'e-': 282, u'C': 23, u'F': 2, u'H': 18, u'O': 5, u'N': 5, u'P': 1, u'S': 1}","InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1",0,"[18, 19, 20, 21, 22]","[6.51, 2.5, 1.94, 1.3]",C[C@@H](c1nc(cs1)c1ccc(cc1)C#N)[C@@](Cn1cncn1)(OCOP(=O)([O-])[O-])c1c(F)cc(F)cc1,"[-2, -1, 0, 1, 2]"
C14818,KEGG,"{u'e-': 24, u'Fe': 1}",InChI=1S/Fe/q+2,0,[0],[],[Fe++],[2]
C14819,KEGG,"{u'e-': 23, u'Fe': 1}",InChI=1S/Fe/q+3,0,[0],[],[Fe+++],[3]
C14820,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1",1,"[30, 31, 32]","[11.71, 4.82]",CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])OO,"[-2, -1, 0]"
C14821,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1",1,"[30, 31, 32]","[11.71, 4.49]",CCCCC/C=C\C/C=C\C[C@H](OO)/C=C/C=C\CCCC(=O)[O-],"[-2, -1, 0]"
C14822,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1",0,"[31, 32]",[4.89],CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14823,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1",1,"[30, 31, 32]","[11.71, 4.39]",CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=O)[O-])OO,"[-2, -1, 0]"
C14824,KEGG,"{u'e-': 176, u'H': 31, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1",0,"[31, 32]",[4.68],CCCCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCC(=O)[O-],"[-1, 0]"
C14825,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1",0,"[31, 32]",[4.62],CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-],"[-1, 0]"
C14826,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1",0,"[31, 32]",[4.99],CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C14827,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1",1,"[30, 31, 32]","[11.71, 4.68]",CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO,"[-2, -1, 0]"
C14828,KEGG,"{u'e-': 174, u'H': 33, u'C': 18, u'O': 4}","InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-",1,"[32, 33, 34]","[13.87, 4.62]",CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C14829,KEGG,"{u'e-': 174, u'H': 33, u'C': 18, u'O': 4}","InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-",1,"[32, 33, 34]","[13.87, 4.99]",CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C14830,KEGG,"{u'e-': 304, u'C': 16, u'H': 21, u'O': 15, u'N': 5, u'P': 2}","InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.43, 12.62, 11.85, 6.13, 4.94, 3.17, 1.74, 0.18]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C14831,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1",1,"[30, 31, 32]","[11.71, 4.45]",CCCCC/C=C\C/C=C\[C@@H](CCCCCCC(=O)[O-])OO,"[-2, -1, 0]"
C14832,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1",0,"[31, 32]",[4.68],CCCCC[C@@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(=O)[O-],"[-1, 0]"
C14833,KEGG,"{u'e-': 182, u'H': 33, u'C': 18, u'O': 5}","InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1",1,"[32, 33, 34]","[13.64, 4.68]",CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C14834,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+",0,"[31, 32]",[4.62],CCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)[O-],"[-1, 0]"
C14835,KEGG,"{u'e-': 182, u'H': 33, u'C': 18, u'O': 5}","InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+",1,"[32, 33, 34]","[13.64, 4.62]",CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C14836,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)",0,"[31, 32]",[4.62],CCCCCC1OC1CC1OC1CCCCCCCC(=O)[O-],"[-1, 0]"
C14837,KEGG,"{u'e-': 182, u'H': 33, u'C': 18, u'O': 5}","InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)",1,"[32, 33, 34]","[13.86, 4.62]",CCCCCC1OC1CC(O)C(O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C14838,KEGG,"{u'e-': 184, u'C': 18, u'Cl': 1, u'H': 13, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2",0,[13],[],Clc1ccc(cc1)n1nc2c(CCS(=O)c3ccccc23)cc1=O,[0]
C14839,KEGG,"{u'e-': 84, u'H': 5, u'C': 6, u'O': 1, u'Br': 1}","InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H",0,[5],[],BrC1=CC2OC2C=C1,[0]
C14840,KEGG,"{u'e-': 84, u'H': 5, u'C': 6, u'O': 1, u'Br': 1}","InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H",0,[5],[],BrC1=CC=CC2OC12,[0]
C14841,KEGG,"{u'e-': 84, u'H': 5, u'C': 6, u'O': 1, u'Br': 1}","InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",1,"[4, 5]",[8.16],Oc1ccccc1Br,"[-1, 0]"
C14842,KEGG,"{u'e-': 94, u'H': 7, u'C': 6, u'O': 2, u'Br': 1}","InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H",1,"[6, 7]",[12.71],OC1C=CC=C(Br)C1O,"[-1, 0]"
C14843,KEGG,"{u'e-': 92, u'H': 5, u'C': 6, u'O': 2, u'Br': 1}","InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",2,"[3, 4, 5]","[12.23, 8.77]",Oc1c(O)cc(Br)cc1,"[-2, -1, 0]"
C14844,KEGG,"{u'e-': 94, u'H': 7, u'C': 6, u'O': 2, u'Br': 1}","InChI=1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H",1,"[6, 7]",[13.43],OC1C=CC(=CC1O)Br,"[-1, 0]"
C14845,KEGG,"{u'e-': 92, u'H': 5, u'C': 6, u'O': 2, u'Br': 1}","InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H",0,"[5, 6]",[6.26],BrC1=CCC(=O)C2OC12,"[0, 1]"
C14846,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'O': 2, u'Br': 1}",InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H,0,[3],[],BrC1=CC(=O)C(=O)C=C1,[0]
C14847,KEGG,"{u'e-': 246, u'C': 16, u'H': 21, u'O': 7, u'N': 3, u'S': 1, u'Br': 1}","InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[9.54, 5.45, 4.11, 3.24, 1.85, 1.21]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=CC(=CC1O)Br)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14848,KEGG,"{u'e-': 246, u'C': 16, u'H': 21, u'O': 7, u'N': 3, u'S': 1, u'Br': 1}","InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[9.54, 5.44, 3.72, 2.99, 1.84, 1.21]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC=C1Br)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14849,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H",0,[12],[],O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56,[0]
C14850,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H",0,[12],[],O1C2C=Cc3c4ccc5cccc6ccc(cc3C12)c4c56,[0]
C14851,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H",0,[12],[],O1C2C1c1c3c(ccc4c3c2cc2ccccc42)ccc1,[0]
C14852,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H",1,"[13, 14]",[13.15],OC1C=Cc2c3ccc4cccc5ccc(cc2C1O)c3c45,"[-1, 0]"
C14853,KEGG,"{u'e-': 158, u'H': 14, u'C': 20, u'O': 3}","InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H",1,"[13, 14]",[12.8],OC1C2OC2c2c3ccc4cccc5ccc(cc2C1O)c3c45,"[-1, 0]"
C14854,KEGG,"{u'e-': 148, u'H': 12, u'C': 20, u'O': 2}","InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H",1,"[11, 12]",[9.75],Oc1ccc2cc3C4OC4c4c5c(ccc(c2c1)c35)ccc4,"[-1, 0]"
C14855,KEGG,"{u'e-': 302, u'C': 30, u'H': 28, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27?,28?/m0/s1",2,"[26, 27, 28, 29, 30, 31, 32, 33]","[13.82, 9.54, 5.82, 4.1, 3.38, 2.06, 1.57]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C(O)c2c3c(ccc4c3c1cc1ccccc41)ccc2)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14856,KEGG,"{u'e-': 302, u'C': 30, u'H': 28, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1",2,"[26, 27, 28, 29, 30, 31, 32, 33]","[13.72, 9.54, 5.73, 4.24, 3.38, 1.99, 1.49]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c3ccc4cccc5ccc(cc2C1O)c3c45)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14857,KEGG,"{u'e-': 56, u'H': 2, u'C': 2, u'O': 1, u'Cl': 2}",InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2,0,[2],[],ClC1(Cl)CO1,[0]
C14858,KEGG,"{u'e-': 56, u'H': 2, u'C': 2, u'O': 1, u'Cl': 2}",InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H,1,"[1, 2]",[11.95],ClC(Cl)C=O,"[-1, 0]"
C14859,KEGG,"{u'e-': 56, u'H': 2, u'C': 2, u'O': 1, u'Cl': 2}",InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2,0,[2],[],ClCC(=O)Cl,[0]
C14860,KEGG,"{u'e-': 66, u'H': 4, u'C': 2, u'O': 2, u'Cl': 2}","InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H",2,"[2, 3, 4]","[12.44, 10.47]",OC(O)C(Cl)Cl,"[-2, -1, 0]"
C14861,KEGG,"{u'e-': 218, u'C': 12, u'Cl': 2, u'H': 18, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1",2,"[16, 17, 18, 19, 20, 21, 22, 23]","[12.22, 9.54, 5.23, 4.1, 3.09, 1.78, 0.97]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14862,KEGG,"{u'e-': 192, u'C': 12, u'H': 17, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1",1,"[16, 17, 18, 19, 20, 21, 22, 23]","[9.54, 5.65, 4.38, 3.76, 3.13, 1.88, 1.3]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C14863,KEGG,"{u'e-': 344, u'C': 22, u'H': 32, u'O': 13, u'N': 6, u'S': 2}","InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1",0,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[5.88, 5.32, 4.51, 4.12, 3.81, 3.51, 3.18, 2.75]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C14864,KEGG,"{u'e-': 200, u'C': 12, u'Cl': 1, u'H': 17, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1",1,"[16, 17, 18, 19, 20, 21, 22]","[9.54, 5.34, 4.05, 3.14, 1.78, 1.07]",[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14865,KEGG,"{u'e-': 200, u'C': 12, u'Cl': 1, u'H': 17, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1",1,"[16, 17, 18, 19, 20, 21, 22]","[9.54, 5.3, 4.0, 3.11, 1.81, 1.05]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)Cl)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14866,KEGG,"{u'e-': 72, u'H': 1, u'C': 2, u'O': 1, u'Cl': 3}","InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",0,[1],[],ClC(Cl)(Cl)C=O,[0]
C14867,KEGG,"{u'e-': 72, u'H': 1, u'C': 2, u'O': 1, u'Cl': 3}",InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H,0,[1],[],ClC(Cl)C(=O)Cl,[0]
C14868,KEGG,"{u'e-': 208, u'C': 12, u'Cl': 2, u'H': 16, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1",1,"[15, 16, 17, 18, 19, 20, 21]","[9.54, 5.17, 3.89, 3.04, 1.78, 0.91]",[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14869,KEGG,"{u'e-': 166, u'H': 10, u'C': 8, u'O': 7, u'Cl': 3}","InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1",2,"[8, 9, 10, 11]","[13.28, 12.23, 3.21]",O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C14870,KEGG,"{u'e-': 58, u'H': 3, u'C': 2, u'O': 1, u'Br': 1}","InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2",0,[3],[],BrCC=O,[0]
C14871,KEGG,"{u'e-': 184, u'C': 12, u'H': 18, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1",1,"[17, 18, 19, 20, 21, 22, 23]","[9.54, 5.65, 4.21, 3.34, 1.91, 1.35]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14872,KEGG,"{u'e-': 78, u'H': 4, u'C': 4, u'S': 1, u'O': 4}","InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",0,"[4, 5, 6]","[4.18, 3.38]",[O-]C(=O)CSCC(=O)[O-],"[-2, -1, 0]"
C14873,KEGG,"{u'e-': 86, u'H': 4, u'C': 4, u'S': 1, u'O': 5}","InChI=1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",0,"[4, 5, 6]","[3.57, 2.83]",[O-]C(=O)CS(=O)CC(=O)[O-],"[-2, -1, 0]"
C14874,KEGG,"{u'e-': 176, u'C': 12, u'H': 19, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1",1,"[18, 19, 20, 21, 22, 23, 24]","[9.54, 5.57, 4.01, 3.05, 1.56, 0.82]",[NH3+][C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(=O)[O-])C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5]"
C14875,KEGG,"{u'e-': 186, u'C': 12, u'H': 20, u'O': 7, u'N': 3, u'S': 1}","InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1",1,"[19, 20, 21, 22, 23, 24, 25]","[9.54, 5.72, 4.26, 3.4, 1.94, 1.41]",[NH3+][C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C14876,KEGG,"{u'e-': 110, u'C': 7, u'H': 12, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1",0,"[12, 13, 14, 15]","[6.02, 3.86, 1.05]",CC(=O)N[C@@H](CSCCO)C(=O)[O-],"[-1, 0, 1, 2]"
C14877,KEGG,"{u'e-': 178, u'C': 12, u'H': 15, u'O': 4, u'N': 6, u'S': 1}","InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1",1,"[14, 15, 16, 17, 18, 19]","[7.96, 5.68, 3.76, 3.07, 0.65]",CC(=O)N[C@@H](CSCCn1cnc2c1c(=O)[nH]c(N)n2)C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C14878,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-/m0/s1",0,[36],[],C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12,[0]
C14879,KEGG,"{u'e-': 194, u'H': 36, u'C': 25, u'O': 1}","InChI=1S/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1",0,[36],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=C5C=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14880,KEGG,"{u'e-': 236, u'H': 34, u'C': 27, u'O': 5}","InChI=1S/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26?,27-/m1/s1",0,[34],[],CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1,[0]
C14881,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15-,16+,17+,18-,20-,21+/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@]12CCC(=O)O1,[0]
C14882,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1",0,[34],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@@H]1O,[0]
C14883,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-/m0/s1",1,"[32, 33]",[13.61],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C14884,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1",1,"[23, 24]",[8.09],CCOC(=O)[C@@H]1CC[C@@H]2[NH+](CCc3c2ccc(OC)c3)C1,"[0, 1]"
C14885,KEGG,"{u'e-': 178, u'H': 25, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14-,15-,16-,18-,19-,20-/m0/s1",1,"[24, 25]",[13.63],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O,"[-1, 0]"
C14886,KEGG,"{u'e-': 164, u'H': 25, u'C': 19, u'O': 2, u'F': 1}","InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1",0,[25],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](F)C2=O,[0]
C14887,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C14888,KEGG,"{u'e-': 146, u'H': 19, u'C': 17, u'O': 3}","InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m1/s1",1,"[18, 19, 20]","[9.78, 4.54]",CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-],"[-2, -1, 0]"
C14889,KEGG,"{u'e-': 190, u'H': 31, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1",0,[31],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C14890,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14+,15+,16+,18+,19-,20+/m1/s1",0,[30],[],C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C14891,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14892,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19+,20+,21+/m1/s1",1,"[27, 28]",[10.33],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@]2(O)CC=C,"[-1, 0]"
C14893,KEGG,"{u'e-': 164, u'H': 13, u'C': 20, u'N': 2, u'Cl': 1}",InChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18-,0,"[13, 14]",[3.49],Clc1ccc(cc1)C(=C(c1ccccc1)c1ccccn1)C#N,"[0, 1]"
C14894,KEGG,"{u'e-': 174, u'H': 18, u'C': 18, u'O': 6}","InChI=1S/C18H18O6/c1-22-12-7-4-11(5-8-12)6-9-13(19)16-14(20)10-15(23-2)17(21)18(16)24-3/h4-10,20-21H,1-3H3/b9-6+",2,"[16, 17, 18]","[10.63, 7.72]",COc1ccc(C=CC(=O)c2c(OC)c(O)c(OC)cc2O)cc1,"[-2, -1, 0]"
C14895,KEGG,"{u'e-': 246, u'H': 28, u'C': 23, u'O': 10}","InChI=1S/C23H28O10/c1-26-14-11-15(27-2)19(29-4)18(28-3)12(14)9-10-13(24)16-17(25)21(31-6)23(33-8)22(32-7)20(16)30-5/h9-11,25H,1-8H3/b10-9+",1,"[27, 28]",[8.27],COc1cc(OC)c(OC)c(OC)c1C=CC(=O)c1c(O)c(OC)c(OC)c(OC)c1OC,"[-1, 0]"
C14896,KEGG,"{u'e-': 144, u'H': 19, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H19NO2/c1-18-16(4-3-5-17(18)19)14-7-6-13-11-15(20-2)9-8-12(13)10-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3",0,[19],[],COc1cc2c(CC(CC2)c2cccc(=O)n2C)cc1,[0]
C14897,KEGG,"{u'e-': 134, u'H': 16, u'C': 17, u'O': 2}","InChI=1S/C17H16O2/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-11,18H,2-3H2,1H3",1,"[15, 16]",[9.45],COc1cc2c(cc1)C=C(CC2)c1ccc(O)cc1,"[-1, 0]"
C14898,KEGG,"{u'e-': 130, u'H': 18, u'C': 16, u'O': 2}","InChI=1S/C16H18O2/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,10,12-13,17H,1-2,5,8-9H2",1,"[17, 18]",[10.25],Oc1ccc(cc1)C1CCC2=CC(=O)CCC2C1,"[-1, 0]"
C14899,KEGG,"{u'e-': 142, u'H': 8, u'C': 6, u'O': 10, u'P': 1}","InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1",3,"[5, 6, 7, 8, 9, 10, 11]","[13.12, 11.8, 10.07, 6.59, 3.26, 1.47]",O[C@@H](COP(=O)([O-])[O-])[C@@H](O)C(=O)[C@H](O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C14900,KEGG,"{u'e-': 136, u'H': 17, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H17NO2/c1-19-14-8-7-11-9-13(6-5-12(11)10-14)15-3-2-4-16(18)17-15/h2-4,7-8,10,13H,5-6,9H2,1H3,(H,17,18)",1,"[16, 17, 18]","[11.84, 0.38]",COc1cc2c(CC(CC2)c2cccc(=O)[nH]2)cc1,"[-1, 0, 1]"
C14901,KEGG,"{u'e-': 136, u'H': 17, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H17NO2/c1-17-15(3-2-4-16(17)19)13-6-5-12-10-14(18)8-7-11(12)9-13/h2-4,7-8,10,13,18H,5-6,9H2,1H3",1,"[16, 17]",[10.36],Cn1c(=O)cccc1C1CCc2c(C1)ccc(O)c2,"[-1, 0]"
C14902,KEGG,"{u'e-': 128, u'H': 15, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H15NO2/c17-13-7-6-10-8-12(5-4-11(10)9-13)14-2-1-3-15(18)16-14/h1-3,6-7,9,12,17H,4-5,8H2,(H,16,18)",2,"[13, 14, 15, 16]","[11.85, 10.31, 0.38]",Oc1cc2c(CC(CC2)c2cccc(=O)[nH]2)cc1,"[-2, -1, 0, 1]"
C14903,KEGG,"{u'e-': 124, u'H': 11, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9+",2,"[9, 10, 11]","[8.92, 8.29]",Oc1ccc(C=C(C#N)c2ccc(O)cc2)cc1,"[-2, -1, 0]"
C14904,KEGG,"{u'e-': 124, u'H': 12, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H12N2O/c1-18-15-6-4-13(5-7-15)14(10-16)9-12-3-2-8-17-11-12/h2-9,11H,1H3/b14-9+",0,"[12, 13]",[4.77],COc1ccc(cc1)C(=Cc1cnccc1)C#N,"[0, 1]"
C14905,KEGG,"{u'e-': 138, u'H': 12, u'C': 14, u'O': 1, u'Cl': 2}","InChI=1S/C14H12Cl2O/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13,17H,9H2",0,[12],[],OCC(c1ccc(Cl)cc1)c1ccccc1Cl,[0]
C14906,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,14-18,21H,4-7,9-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1",0,[32],[],CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1,[0]
C14907,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-17,21-22H,3-4,6,8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)C=C[C@]31C,[0]
C14908,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-4-11-10-18-6-5-12-7-16(20-2)17(21-3)8-13(12)14(18)9-15(11)19/h7-8,11,14H,4-6,9-10H2,1-3H3",1,"[23, 24]",[7.32],CCC1C[NH+]2CCc3cc(OC)c(OC)cc3C2CC1=O,"[0, 1]"
C14909,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1",0,"[24, 25]",[0.34],C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,"[0, 1]"
C14910,KEGG,"{u'e-': 182, u'H': 28, u'C': 20, u'O': 2, u'F': 2}","InChI=1S/C20H28F2O2/c1-17-9-8-16(23)20(21,22)15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)24/h5,12-14,24H,4,6-11H2,1-3H3/t12-,13+,14+,17-,18+,19+/m1/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC(=O)C4(F)F)[C@H]3CC[C@]12C,[0]
C14911,KEGG,"{u'e-': 160, u'H': 28, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)OC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14912,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12,14-16H,3-11H2,1-2H3/t12-,14+,15-,16-,18-,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C14913,KEGG,"{u'e-': 182, u'H': 30, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h13-17H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1",0,[30],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14914,KEGG,"{u'e-': 232, u'H': 37, u'C': 23, u'N': 1, u'Cl': 3}","InChI=1S/C23H36Cl3N/c1-22-9-7-17(26)15-16(22)3-4-18-19-5-6-21(27(13-11-24)14-12-25)23(19,2)10-8-20(18)22/h3,17-21H,4-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1",1,"[36, 37]",[7.39],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2[NH+](CCCl)CCCl,"[0, 1]"
C14915,KEGG,"{u'e-': 186, u'H': 34, u'C': 24, u'O': 1}","InChI=1S/C24H34O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h3-6,18-22,25H,7-15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24-/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=C5C=CC=C5)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14916,KEGG,"{u'e-': 108, u'H': 12, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",0,"[12, 13, 14]","[4.48, 2.81]",CCC1(NC(=O)NC1=O)c1ccccc1,"[0, 1, 2]"
C14917,KEGG,"{u'e-': 190, u'C': 20, u'H': 23, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C20H23NO3S/c1-18-10-17(24)20(25-11-21)15(14(18)5-6-16(18)23)4-3-12-9-13(22)7-8-19(12,20)2/h9,14-15H,3-8,10H2,1-2H3/t14-,15-,18-,19-,20-/m0/s1",0,[23],[],C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C14918,KEGG,"{u'e-': 220, u'H': 29, u'C': 22, u'O': 3, u'Br': 1}","InChI=1S/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1",0,[29],[],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]2(C)[C@H]1C(=O)C,[0]
C14919,KEGG,"{u'e-': 192, u'H': 36, u'C': 22, u'O': 3}","InChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,20-,21-,22-/m0/s1",0,[36],[],COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C14920,KEGG,"{u'e-': 132, u'H': 11, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)19-14(12)8-10/h2-8H,1H3,(H,16,17)",0,"[11, 12, 13]","[5.34, 0.89]",CC(=O)Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[0, 1, 2]"
C14921,KEGG,"{u'e-': 142, u'H': 17, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H17NO2/c1-14(19)12-17(20)18(16-10-6-3-7-11-16)13-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3",1,"[16, 17]",[11.34],CC(=O)CC(=O)N(Cc1ccccc1)c1ccccc1,"[-1, 0]"
C14922,KEGG,"{u'e-': 218, u'H': 32, u'C': 23, u'S': 1, u'O': 4}","InChI=1S/C23H32O4S/c1-12(24)17-11-18(27)21-20-16(6-8-23(17,21)4)22(3)7-5-15(26)9-14(22)10-19(20)28-13(2)25/h9,16-21,27H,5-8,10-11H2,1-4H3/t16-,17+,18+,19+,20-,21-,22-,23+/m0/s1",0,[32],[],CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C[C@@H](O)[C@H]3[C@H]12)C(=O)C,[0]
C14923,KEGG,"{u'e-': 204, u'H': 31, u'C': 22, u'O': 3, u'Cl': 1}","InChI=1S/C22H31ClO3/c1-13(24)17-6-7-18-16-5-4-14-10-15(25)8-9-20(14,2)19(16)11-22(26,12-23)21(17,18)3/h10,16-19,26H,4-9,11-12H2,1-3H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1",1,"[30, 31]",[13.61],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@](O)(CCl)[C@]12C,"[-1, 0]"
C14924,KEGG,"{u'e-': 222, u'H': 32, u'C': 25, u'O': 5}","InChI=1S/C25H32O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5-6,10,18,20,22H,7-9,11-14H2,1-4H3/t18-,20-,22+,24-,25-/m0/s1",0,[32],[],CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(=O)C,[0]
C14925,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h10-11,14-16,18,22H,4-9H2,1-3H3/t14-,15-,16-,18-,19-,20-/m0/s1",0,[28],[],CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O,[0]
C14926,KEGG,"{u'e-': 200, u'H': 31, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H31NO3/c1-23-7-6-17-18(20(23)4-5-22(23)26)3-2-15-13-21(25)16(12-19(15)17)14-24-8-10-27-11-9-24/h12-13,17-18,20,25H,2-11,14H2,1H3/t17-,18+,20-,23-/m0/s1",1,"[30, 31, 32]","[9.05, 6.58]",C[C@]12CC[C@H]3[C@@H](CCc4c3cc(CN3CCOCC3)c(O)c4)[C@@H]1CCC2=O,"[-1, 0, 1]"
C14927,KEGG,"{u'e-': 150, u'C': 14, u'H': 11, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(16)19-13/h2-8,15H,1H3",1,"[10, 11]",[9.84],CS(=O)(=O)Nc1cc2c(oc(=O)c3ccccc23)cc1,"[-1, 0]"
C14928,KEGG,"{u'e-': 242, u'H': 45, u'C': 28, u'O': 2, u'N': 2}","InChI=1S/C28H44N2O2/c1-20(31)32-22-11-13-27(2)21(19-22)7-8-23-24-9-10-26(28(24,3)14-12-25(23)27)29-15-6-18-30-16-4-5-17-30/h7,22-25H,4-6,8-19H2,1-3H3/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1",1,"[44, 45, 46]","[9.79, 6.36]",CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=NCCC[NH+]4CCCC4)[C@@H]3CC=C2C1,"[0, 1, 2]"
C14929,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23-3)18(20)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+/m1/s1",1,"[29, 30]",[13.76],CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C14930,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-19-8-6-13(23-3)10-12(19)11-16(21)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10-11,14-15,18H,4-9H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1",0,[26],[],COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1,[0]
C14931,KEGG,"{u'e-': 196, u'H': 34, u'C': 23, u'O': 3}","InChI=1S/C23H34O3/c1-4-5-11-23(25)14-20-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-22(20,2)21(23)24/h7,9,13,18-21,24-25H,4-6,8,10-12,14H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1",1,"[33, 34]",[13.4],CCCC[C@]1(O)C[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C14932,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-15,17,20H,3-11H2,1-2H3/t12-,13+,14+,15+,17-,18+,19+/m1/s1",0,[30],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O,[0]
C14933,KEGG,"{u'e-': 176, u'H': 36, u'C': 22, u'O': 1}","InChI=1S/C22H36O/c1-4-12-22(23)15-11-19-17-9-8-16-7-5-6-13-20(16,2)18(17)10-14-21(19,22)3/h5-6,16-19,23H,4,7-15H2,1-3H3/t16-,17-,18+,19+,20+,21+,22+/m1/s1",0,[36],[],CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14934,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-4-10-22(24)13-19-18-7-5-14-12-15(25-3)6-8-16(14)17(18)9-11-21(19,2)20(22)23/h6,8,12,17-20,23-24H,4-5,7,9-11,13H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1",1,"[31, 32]",[13.4],CCC[C@]1(O)C[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C14935,KEGG,"{u'e-': 166, u'H': 19, u'C': 19, u'O': 4}","InChI=1S/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)",1,"[18, 19, 20]","[9.49, 4.04]",CCC(C(C(=O)C)c1ccc(O)cc1)c1cc(ccc1)C(=O)[O-],"[-2, -1, 0]"
C14936,KEGG,"{u'e-': 140, u'C': 16, u'Cl': 1, u'H': 12, u'O': 1, u'N': 1}","InChI=1S/C16H12ClNO/c1-19-16-7-5-13(6-8-16)14(11-18)9-12-3-2-4-15(17)10-12/h2-10H,1H3/b14-9+",0,[12],[],COc1ccc(cc1)C(=Cc1cc(Cl)ccc1)C#N,[0]
C14937,KEGG,"{u'e-': 208, u'H': 40, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H39NO3/c1-14(25)17-6-7-18-16-12-20(24(4)5)23(27)13-15(26)8-11-22(23,3)19(16)9-10-21(17,18)2/h15-20,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21+,22+,23-/m0/s1",2,"[38, 39, 40]","[13.73, 9.08]",C[NH+](C)[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O,"[-1, 0, 1]"
C14938,KEGG,"{u'e-': 130, u'H': 15, u'C': 14, u'N': 2, u'Cl': 1}","InChI=1S/C14H15ClN2/c1-2-17(14-5-3-4-10-16-14)11-12-6-8-13(15)9-7-12/h3-10H,2,11H2,1H3",0,"[15, 16]",[6.4],CCN(Cc1ccc(Cl)cc1)c1ccccn1,"[0, 1]"
C14939,KEGG,"{u'e-': 196, u'H': 32, u'C': 22, u'O': 4}","InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1",1,"[31, 32]",[12.69],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,"[-1, 0]"
C14940,KEGG,"{u'e-': 190, u'H': 20, u'C': 19, u'O': 7}","InChI=1S/C19H20O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-8,13,20H,9H2,1-4H3",1,"[19, 20]",[9.47],COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c1ccc(O)cc1,"[-1, 0]"
C14941,KEGG,{},,0,[0],[],,[0]
C14942,KEGG,"{u'e-': 228, u'H': 24, u'C': 22, u'O': 9}","InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3",0,[24],[],COc1cc(OC)c(OC)cc1c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C14943,KEGG,"{u'e-': 212, u'H': 22, u'C': 21, u'O': 8}","InChI=1S/C21H22O8/c1-23-11-7-8-14(24-2)12(9-11)15-10-13(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3",0,[22],[],COc1cc(c(OC)cc1)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C14944,KEGG,"{u'e-': 212, u'H': 22, u'C': 21, u'O': 8}","InChI=1S/C21H22O8/c1-23-12-7-11(8-13(9-12)24-2)15-10-14(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3",0,[22],[],COc1cc(cc(OC)c1)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C14945,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,15-18,21-22H,4,6-11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1",1,"[29, 30]",[13.49],COC1=CCC2=C(CC[C@H]3[C@@H]4C[C@](C)(O)[C@H](O)[C@@]4(C)CC[C@H]23)C1,"[-1, 0]"
C14946,KEGG,"{u'e-': 170, u'H': 24, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17-,18+,19+/m1/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1[C@@H](O)CC(=O)O2,[0]
C14947,KEGG,"{u'e-': 216, u'H': 34, u'C': 25, u'O': 4}","InChI=1S/C25H34O4/c1-5-12-25(29-17(3)27)14-11-23-22-8-6-18-15-19(28-16(2)26)7-9-20(18)21(22)10-13-24(23,25)4/h7,9,15,21-23H,5-6,8,10-14H2,1-4H3/t21-,22-,23+,24+,25+/m1/s1",0,[34],[],CCC[C@@]1(CC[C@H]2[C@@H]3CCc4c(ccc(OC(=O)C)c4)[C@H]3CC[C@]12C)OC(=O)C,[0]
C14948,KEGG,"{u'e-': 204, u'H': 22, u'C': 21, u'O': 7}","InChI=1S/C21H22O7/c1-6-27-13-9-7-12(8-10-13)15-11-14(22)16-17(23-2)19(24-3)21(26-5)20(25-4)18(16)28-15/h7-11H,6H2,1-5H3",0,[22],[],CCOc1ccc(cc1)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C14949,KEGG,"{u'e-': 188, u'C': 20, u'Cl': 2, u'H': 11, u'O': 2, u'N': 1}",InChI=1S/C20H11Cl2NO2/c21-17-6-3-7-18(22)16(17)11-23-12-8-9-14-13-4-1-2-5-15(13)20(24)25-19(14)10-12/h1-11H/b23-11+,0,"[11, 12]",[0.71],Clc1cccc(Cl)c1C=Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[0, 1]"
C14950,KEGG,"{u'e-': 188, u'C': 20, u'Cl': 2, u'H': 11, u'O': 2, u'N': 1}",InChI=1S/C20H11Cl2NO2/c21-13-6-5-12(18(22)9-13)11-23-14-7-8-16-15-3-1-2-4-17(15)20(24)25-19(16)10-14/h1-11H/b23-11+,0,"[11, 12]",[1.24],Clc1cc(Cl)c(C=Nc2cc3c(cc2)c2ccccc2c(=O)o3)cc1,"[0, 1]"
C14951,KEGG,"{u'e-': 172, u'C': 20, u'Cl': 1, u'H': 12, u'O': 2, u'N': 1}",InChI=1S/C20H12ClNO2/c21-18-8-4-1-5-13(18)12-22-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1-12H/b22-12+,0,"[12, 13]",[1.32],Clc1ccccc1C=Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[0, 1]"
C14952,KEGG,"{u'e-': 110, u'H': 9, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H9NO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H,14H2",0,"[9, 10]",[3.2],Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[0, 1]"
C14953,KEGG,"{u'e-': 228, u'H': 24, u'C': 22, u'O': 9}","InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3",0,[24],[],COc1cc(cc(OC)c1OC)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,[0]
C14954,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3C=CC2=C1,[0]
C14955,KEGG,"{u'e-': 200, u'H': 28, u'C': 22, u'S': 1, u'O': 3}","InChI=1S/C22H28O3S/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1",0,[28],[],CC(=O)Oc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@H](CC[C@H]3[C@@H]1CC2)SC(=O)C,[0]
C14956,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-17,21H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20+/m1/s1",0,[32],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C[C@@H]1O,[0]
C14957,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 3, u'Cl': 1}","InChI=1S/C21H29ClO3/c1-12(23)25-13-4-5-16-14-8-9-20(2)17(6-7-19(20)24)15(14)10-18(22)21(16,3)11-13/h13,15,17-18H,4-11H2,1-3H3/t13-,15+,17-,18+,20-,21+/m0/s1",0,[29],[],CC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3C[C@@H](Cl)[C@]2(C)C1,[0]
C14958,KEGG,"{u'e-': 160, u'H': 32, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H31NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h5,14-17,20-21H,3-4,6-12H2,1-2H3/t14-,15+,16-,17-,18-,19-/m0/s1",1,"[31, 32]",[10.77],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC[NH2+]2,"[0, 1]"
C14959,KEGG,"{u'e-': 192, u'H': 26, u'C': 25, u'O': 2}","InChI=1S/C25H26O2/c1-25-14-5-8-23(25)22-11-9-18-16-19(10-12-20(18)21(22)13-15-25)27-24(26)17-6-3-2-4-7-17/h2-7,10,12,14,16,21-23H,8-9,11,13,15H2,1H3/t21-,22-,23+,25+/m1/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC(=O)c3ccccc3)c4)[C@@H]1CC=C2,[0]
C14960,KEGG,"{u'e-': 194, u'H': 32, u'C': 19, u'S': 2, u'O': 2}","InChI=1S/C19H32O2S2/c1-17-7-6-14-12(13(17)3-4-15(17)21)5-8-19(23)10-11(20)9-16(22)18(14,19)2/h11-16,20-23H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1",2,"[30, 31, 32]","[10.24, 9.6]",C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O,"[-2, -1, 0]"
C14961,KEGG,"{u'e-': 176, u'H': 32, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h12-17,21-22H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,19+,20+/m1/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](CO)C2=O,[0]
C14962,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1",0,[32],[],CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[0]
C14963,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c1-11(22)28-13-8-6-12(7-9-13)15-10-14(23)16-17(24-2)19(25-3)21(27-5)20(26-4)18(16)29-15/h6-10H,1-5H3",0,[20],[],COc1c(OC)c(OC)c2c(=O)cc(oc2c1OC)c1ccc(OC(=O)C)cc1,[0]
C14964,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-12-20(25)19-16(18-8-7-17(13(2)23)22(12,18)4)6-5-14-11-15(24)9-10-21(14,19)3/h11-12,16-20,25H,5-10H2,1-4H3/t12-,16-,17+,18-,19+,20+,21-,22+/m0/s1",0,[32],[],C[C@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(=O)C)[C@@]12C,[0]
C14965,KEGG,"{u'e-': 150, u'C': 14, u'H': 11, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-11-10-4-2-3-5-12(10)14(16)19-13(11)8-9/h2-8,15H,1H3",1,"[10, 11]",[9.05],CS(=O)(=O)Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[-1, 0]"
C14966,KEGG,"{u'e-': 208, u'H': 40, u'C': 23, u'O': 3, u'N': 1}","InChI=1S/C23H39NO3/c1-22-9-7-17(27)15-16(22)3-4-18-19-5-6-21(24(11-13-25)12-14-26)23(19,2)10-8-20(18)22/h3,17-21,25-27H,4-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1",1,"[39, 40]",[9.8],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[NH+](CCO)CCO,"[0, 1]"
C14967,KEGG,"{u'e-': 162, u'H': 9, u'C': 14, u'Br': 1, u'Cl': 2}",InChI=1S/C14H9BrCl2/c15-9-13(10-5-7-11(16)8-6-10)12-3-1-2-4-14(12)17/h1-9H/b13-9-,0,[9],[],Clc1ccc(cc1)/C(=C/Br)/c1ccccc1Cl,[0]
C14968,KEGG,"{u'e-': 198, u'H': 34, u'C': 26, u'O': 1}","InChI=1S/C26H34O/c1-17(27)22-10-11-23-21-9-8-20-16-19(18-6-4-5-7-18)12-14-25(20,2)24(21)13-15-26(22,23)3/h4-7,16,21-24H,8-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=C5C=CC=C5)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14969,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3",2,"[14, 15, 16]","[9.7, 9.09]",COc1c(O)c(OC)c2C(=O)CC(Oc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C14970,KEGG,"{u'e-': 178, u'H': 34, u'C': 20, u'O': 3}","InChI=1S/C20H34O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-18,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C14971,KEGG,"{u'e-': 156, u'C': 15, u'F': 3, u'H': 8, u'O': 3, u'N': 1}","InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-10-9-3-1-2-4-11(9)13(20)22-12(10)7-8/h1-7H,(H,19,21)",0,[8],[],FC(F)(F)C(=O)Nc1cc2c(cc1)c1ccccc1c(=O)o2,[0]
C14972,KEGG,"{u'e-': 138, u'H': 22, u'C': 18, u'O': 1}","InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",0,[22],[],C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CCC2=O,[0]
C14973,KEGG,"{u'e-': 204, u'H': 32, u'C': 22, u'S': 1, u'O': 3}","InChI=1S/C22H32O3S/c1-4-19(25)26-17-12-13-11-14(23)7-9-21(13,2)16-8-10-22(3)15(20(16)17)5-6-18(22)24/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17+,18-,20-,21-,22-/m0/s1",0,[32],[],CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,[0]
C14974,KEGG,"{u'e-': 194, u'H': 30, u'C': 22, u'O': 4}","InChI=1S/C22H30O4/c1-13(23)26-20-21(2)10-9-17-16-8-6-15(25-4)11-14(16)5-7-18(17)19(21)12-22(20,3)24/h6,8,11,17-20,24H,5,7,9-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22+/m1/s1",0,[30],[],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](C[C@](C)(O)[C@@H]3OC(=O)C)[C@@H]1CC2,[0]
C14975,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-9-7-14(20)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-21-19/h13-17,20H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCCO2,[0]
C14976,KEGG,"{u'e-': 190, u'H': 34, u'C': 22, u'O': 3}","InChI=1S/C22H34O3/c1-21-10-8-16(24)12-15(21)6-7-17-18-5-3-4-14(9-11-23)22(18,2)13-19(25)20(17)21/h9,15-18,20,23-24H,3-8,10-13H2,1-2H3/b14-9+/t15-,16-,17+,18+,20-,21+,22-/m1/s1",0,[34],[],C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC/C(=C\CO)/[C@@]3(C)CC(=O)[C@H]21,[0]
C14977,KEGG,"{u'e-': 186, u'H': 36, u'C': 21, u'O': 3}","InChI=1S/C21H36O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1",0,[36],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C14978,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-17,19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1",0,[34],[],COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C14979,KEGG,"{u'e-': 192, u'H': 40, u'C': 24, u'O': 1}","InChI=1S/C24H40O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h16-22,25H,3-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1",0,[40],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)C3CCCC3)[C@@H]1CC[C@@H]2O,[0]
C14980,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-12-10-17-15-5-4-13-11-14(21)6-8-19(13,2)16(15)7-9-20(17,3)23-18(12)22/h12-13,15-17H,4-11H2,1-3H3/t12-,13-,15+,16-,17-,19-,20-/m0/s1",0,[30],[],C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O,[0]
C14981,KEGG,"{u'e-': 176, u'H': 33, u'C': 21, u'O': 1, u'F': 1}","InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1",0,[33],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C14982,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+,21+/m1/s1",0,[36],[],C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12,[0]
C14983,KEGG,"{u'e-': 172, u'H': 26, u'C': 19, u'O': 4}","InChI=1S/C19H26O4/c1-18-7-5-11(20)9-15(18)16(21)10-12-13(18)6-8-19(2)14(12)3-4-17(22)23-19/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14+,16-,18-,19+/m1/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C14984,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15+,16-,17-,18+,20+,21-/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@]12CCC(=O)O1,[0]
C14985,KEGG,"{u'e-': 172, u'H': 16, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3",1,"[15, 16]",[9.09],COc1ccc(cc1)c1cc(=O)c2c(OC)c(O)c(OC)cc2o1,"[-1, 0]"
C14986,KEGG,"{u'e-': 172, u'H': 16, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3",1,"[15, 16]",[8.72],COc1c(OC)c(OC)c2c(=O)cc(oc2c1)c1ccc(O)cc1,"[-1, 0]"
C14987,KEGG,"{u'e-': 158, u'H': 29, u'C': 16, u'O': 4}","InChI=1S/C16H30O4/c17-14-12-11-13(16(14)20)9-7-5-3-1-2-4-6-8-10-15(18)19/h13-14,16-17,20H,1-12H2,(H,18,19)",1,"[28, 29, 30]","[13.77, 4.95]",OC1CCC(CCCCCCCCCCC(=O)[O-])C1O,"[-2, -1, 0]"
C14988,KEGG,"{u'e-': 170, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1",0,"[22, 23]",[6.81],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc([O-])c4N(=O)=O)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C14990,KEGG,"{u'e-': 258, u'H': 40, u'C': 27, u'O': 7}","InChI=1S/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24+,27-/m0/s1",0,[40],[],CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@@H]3O[C@]43CC3(CC[C@]4(C)[C@@H]12)OCCO3,[0]
C14991,KEGG,"{u'e-': 206, u'H': 38, u'C': 24, u'O': 3}","InChI=1S/C24H38O3/c1-21(2)19-7-6-16-15(22(19,3)11-10-20(21)27)8-12-24(5)17(18(26)14-25)9-13-23(16,24)4/h17,19-20,25,27H,6-14H2,1-5H3/t17-,19+,20+,22-,23+,24-/m1/s1",1,"[37, 38]",[13.86],C[C@]12CCC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]1(C)CC[C@@H]2C(=O)CO,"[-1, 0]"
C14992,KEGG,"{u'e-': 200, u'H': 26, u'C': 21, u'S': 1, u'O': 4}","InChI=1S/C21H26O4S/c1-12(22)25-14-8-9-20(3)13(10-14)4-5-16-15-6-7-17(23)19(15,2)11-18(24)21(16,20)26/h4,10,15-16,26H,5-9,11H2,1-3H3/t15-,16-,19-,20-,21-/m0/s1",1,"[25, 26]",[9.21],CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1,"[-1, 0]"
C14993,KEGG,{},,0,[0],[],,[0]
C14994,KEGG,"{u'e-': 228, u'H': 42, u'C': 27, u'O': 3}","InChI=1S/C27H42O3/c1-4-5-6-7-8-9-15-27(29)18-24-23-12-10-19-17-20(30-3)11-13-21(19)22(23)14-16-26(24,2)25(27)28/h11,13,17,22-25,28-29H,4-10,12,14-16,18H2,1-3H3/t22-,23-,24+,25-,26+,27+/m1/s1",1,"[41, 42]",[13.4],CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C14995,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-4-21(23)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,2)19(21)22/h6,8,11,16-19,22-23H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18+,19-,20+,21+/m1/s1",1,"[29, 30]",[13.41],CC[C@]1(O)C[C@H]2[C@@H]3CCc4c(ccc(OC)c4)[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C14996,KEGG,"{u'e-': 158, u'H': 32, u'C': 17, u'O': 3}","InChI=1S/C17H32O3/c1-14(18)10-8-6-4-2-3-5-7-9-11-15-12-13-16(19)17(15)20/h15-17,19-20H,2-13H2,1H3",1,"[31, 32]",[13.77],CC(=O)CCCCCCCCCCC1CCC(O)C1O,"[-1, 0]"
C14997,KEGG,"{u'e-': 174, u'H': 18, u'C': 18, u'O': 6}","InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-7,9,13,20H,8H2,1-3H3",1,"[17, 18]",[9.32],COc1ccc(cc1)C1CC(=O)c2c(OC)c(O)c(OC)cc2O1,"[-1, 0]"
C14998,KEGG,"{u'e-': 186, u'H': 32, u'C': 22, u'O': 1, u'N': 2}","InChI=1S/C22H32N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,12-13,15-19,25H,4-11H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1",2,"[30, 31, 32]","[13.41, 7.25]",C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1c[nH]cn1,"[-2, -1, 0]"
C14999,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-13(21)23-20-11-7-15(22)12-14(20)5-6-16-17-4-3-9-19(17,2)10-8-18(16)20/h7,11-12,16-18H,3-6,8-10H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1",0,[26],[],CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@H]21,[0]
C15000,KEGG,"{u'e-': 204, u'H': 30, u'C': 25, u'O': 3}","InChI=1S/C25H30O3/c1-24-12-10-18(26)14-17(24)15-19-20-8-9-22(25(20,2)13-11-21(19)24)28-23(27)16-6-4-3-5-7-16/h3-7,14,19-22H,8-13,15H2,1-2H3/t19-,20-,21-,22-,24-,25-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1,[0]
C15001,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(=C[C@@]4(C)CC[C@H]23)C=O)C1,[0]
C15002,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1",0,[30],[],CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C15003,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1",0,[30],[],CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C,[0]
C15004,KEGG,"{u'e-': 174, u'H': 27, u'C': 19, u'O': 2, u'Cl': 1}","InChI=1S/C19H27ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1",1,"[26, 27]",[13.74],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)[C@@H]2O,"[-1, 0]"
C15005,KEGG,"{u'e-': 156, u'H': 25, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H25NO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9,19H2,1H3/t11-,12-,14+,16+,18+/m1/s1",1,"[24, 25, 26]","[10.66, 4.39]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4N)[C@@H]1CC[C@@H]2O,"[-1, 0, 1]"
C15006,KEGG,"{u'e-': 156, u'H': 25, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H25NO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7,19H2,1H3/t11-,12+,14-,17-,18-/m0/s1",1,"[24, 25, 26]","[10.63, 4.91]",C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(N)cc34)[C@@H]1CC[C@@H]2O,"[-1, 0, 1]"
C15007,KEGG,"{u'e-': 170, u'H': 22, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H23NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",0,"[22, 23]",[6.76],C[C@]12CC[C@H]3[C@@H](CCc4cc([O-])c(cc34)N(=O)=O)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C15008,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3",1,"[29, 30]",[10.8],CC(C)c1c(O)cc2c(CCC3C(C)(CO)CCCC23C)c1,"[-1, 0]"
C15009,KEGG,"{u'e-': 194, u'H': 30, u'C': 22, u'O': 4}","InChI=1S/C22H30O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16-,18-,20+,21-,22-/m0/s1",0,[30],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C15010,KEGG,"{u'e-': 172, u'H': 25, u'C': 19, u'O': 2, u'Cl': 1}","InChI=1S/C19H25ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1",0,[25],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)C2=O,[0]
C15011,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12-9-14-15-6-8-21(4,24)20(15,3)11-17(23)18(14)19(2)7-5-13(22)10-16(12)19/h10,12,14-15,17-18,23-24H,5-9,11H2,1-4H3/t12-,14-,15-,17-,18+,19-,20-,21-/m0/s1",0,[32],[],C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C15012,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1",0,[32],[],CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C15013,KEGG,"{u'e-': 212, u'H': 40, u'C': 25, u'O': 2, u'N': 1}","InChI=1S/C25H39NO2/c1-16(27)20-8-9-21-19-7-6-17-14-18(26-12-4-5-13-26)10-11-24(17,2)23(19)22(28)15-25(20,21)3/h17-21,23H,4-15H2,1-3H3/t17-,18-,19-,20+,21-,23+,24-,25+/m0/s1",1,"[39, 40]",[9.88],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C(=O)C[C@]12C)[NH+]1CCCC1,"[0, 1]"
C15014,KEGG,"{u'e-': 182, u'H': 25, u'C': 21, u'O': 3, u'N': 1}","InChI=1S/C21H25NO3/c1-3-10-25-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23/h3,5,7,11,16-18,24H,1,4,6,8-10,12H2,2H3/b22-19+/t16-,17-,18+,21+/m1/s1",1,"[24, 25]",[9.98],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCC=C)c4)[C@@H]1C/C(=N\O)/C2=O,"[-1, 0]"
C15015,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14-,15-,16+,18-,20-,21-/m0/s1",2,"[28, 29, 30]","[13.99, 13.26]",C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-2, -1, 0]"
C15016,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,12,16-19H,4-11H2,1-2H3/b14-3+/t16-,17+,18+,19-,20+/m0/s1",0,[28],[],C/C=C/1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[0]
C15017,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h3,12,14-18,22H,4-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=C(C[C@]34C)C=O)[C@@H]1CC[C@@H]2O,[0]
C15018,KEGG,"{u'e-': 168, u'H': 20, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",0,"[20, 21]",[6.76],C[C@]12CC[C@H]3[C@@H](CCc4cc([O-])c(cc34)N(=O)=O)[C@@H]1CCC2=O,"[-1, 0]"
C15019,KEGG,"{u'e-': 174, u'H': 18, u'C': 18, u'O': 6}","InChI=1S/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3",1,"[17, 18]",[9.47],COc1c(OC)c(OC)c2C(=O)CC(Oc2c1)c1ccc(O)cc1,"[-1, 0]"
C15020,KEGG,"{u'e-': 148, u'H': 26, u'C': 19, u'O': 1}","InChI=1S/C19H26O/c1-12-3-8-18-17-6-4-13-11-14(20)5-7-15(13)16(17)9-10-19(12,18)2/h5,7,11-12,16-18,20H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,19+/m0/s1",1,"[25, 26]",[10.33],C[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C,"[-1, 0]"
C15021,KEGG,"{u'e-': 224, u'H': 30, u'C': 30, u'N': 2}","InChI=1S/C30H30N2/c1-31(2)27-19-15-25(16-20-27)30(26-17-21-28(22-18-26)32(3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-22H,1-4H3",0,"[30, 31, 32]","[4.81, 4.19]",CN(C)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C,"[0, 1, 2]"
C15022,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h9,12,14-15,17-18,23-24H,5-8,10-11H2,1-4H3/t12-,14+,15+,17-,18-,19+,20+,21+/m1/s1",0,[32],[],C[C@@H]1C[C@]2(C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O,[0]
C15023,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 3, u'Cl': 1}","InChI=1S/C21H29ClO3/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1",0,[29],[],CC(=O)O[C@H]1CC[C@]2(CCl)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1,[0]
C15024,KEGG,"{u'e-': 174, u'H': 27, u'C': 19, u'O': 2, u'Cl': 1}","InChI=1S/C19H27ClO2/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1",0,[27],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CCl)[C@@H]1CC[C@@H]2O,[0]
C15025,KEGG,"{u'e-': 88, u'H': 15, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1",1,"[14, 15, 16]","[13.52, 4.2]",C[N+](C)(C)C[C@@H](O)CC(=O)[O-],"[-1, 0, 1]"
C15026,KEGG,"{u'e-': 210, u'H': 22, u'C': 24, u'O': 2, u'N': 4}","InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1",0,"[22, 23]",[0.93],CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1,"[0, 1]"
C15027,KEGG,"{u'e-': 228, u'H': 26, u'C': 27, u'O': 5}","InChI=1S/C27H26O5/c1-17(28)31-22-14-15-23-24(16-22)32-27(2,3)26(19-8-12-21(30-5)13-9-19)25(23)18-6-10-20(29-4)11-7-18/h6-16H,1-5H3",0,[26],[],COc1ccc(cc1)C1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(=O)C)c2,[0]
C15028,KEGG,"{u'e-': 162, u'H': 21, u'C': 21, u'O': 1, u'N': 1}","InChI=1S/C21H21NO/c1-2-21(23,18-13-7-4-8-14-18)20(17-11-5-3-6-12-17)19-15-9-10-16-22-19/h3-16,20,23H,2H2,1H3",1,"[20, 21, 22]","[13.57, 4.27]",CCC(O)(C(c1ccccc1)c1ccccn1)c1ccccc1,"[-1, 0, 1]"
C15029,KEGG,"{u'e-': 182, u'H': 26, u'C': 22, u'O': 3}","InChI=1S/C22H26O3/c1-13(23)19-7-8-20-17-12-21(25-4)18-11-14(24-3)5-6-15(18)16(17)9-10-22(19,20)2/h5-6,11-12,19-20H,7-10H2,1-4H3/t19-,20+,22-/m1/s1",0,[26],[],COc1ccc2c3c(cc(OC)c2c1)[C@@H]1CC[C@H](C(=O)C)[C@@]1(C)CC3,[0]
C15030,KEGG,"{u'e-': 190, u'H': 26, u'C': 22, u'O': 4}","InChI=1S/C22H26O4/c1-22-10-9-15-14-6-5-13(24-2)11-17(14)20(25-3)12-16(15)18(22)7-8-19(22)21(23)26-4/h5-6,11-12,18-19H,7-10H2,1-4H3/t18-,19+,22-/m0/s1",0,[26],[],COC(=O)[C@H]1CC[C@H]2c3c(CC[C@]12C)c1ccc(OC)cc1c(OC)c3,[0]
C15031,KEGG,"{u'e-': 156, u'H': 9, u'C': 15, u'O': 7}","InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H",3,"[6, 7, 8, 9, 10]","[13.12, 9.1, 8.49, 6.33]",Oc1ccc(cc1)c1cc(=O)c2c(O)c(O)c([O-])c(O)c2o1,"[-4, -3, -2, -1, 0]"
C15032,KEGG,"{u'e-': 134, u'H': 19, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H19NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-5H,6-11H2,1H3",0,"[19, 20]",[6.18],COc1ccc(cc1)C(=O)CCN1CCOCC1,"[0, 1]"
C15033,KEGG,"{u'e-': 178, u'H': 30, u'C': 21, u'O': 1, u'N': 2}","InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1",0,"[30, 31]",[2.24],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C,"[0, 1]"
C15034,KEGG,"{u'e-': 196, u'H': 30, u'C': 21, u'O': 5}","InChI=1S/C21H30O5/c1-20-6-5-12(23)7-11(20)3-4-13-14-8-15(24)19(17(26)10-22)21(14,2)9-16(25)18(13)20/h7,13-16,18-19,22,24-25H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18+,19+,20-,21-/m0/s1",1,"[29, 30]",[13.8],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO,"[-1, 0]"
C15035,KEGG,"{u'e-': 176, u'H': 32, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-16,18,21,23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15036,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,19+,20+/m1/s1",0,[30],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C15037,KEGG,"{u'e-': 222, u'H': 21, u'C': 26, u'O': 3, u'N': 3}","InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2",3,"[18, 19, 20, 21]","[11.6, 9.77, 9.17]",Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)c2ccc(O)cc2)cc1,"[-3, -2, -1, 0]"
C15038,KEGG,"{u'e-': 216, u'H': 21, u'C': 25, u'O': 3, u'N': 3}","InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)",2,"[19, 20, 21, 22]","[9.82, 9.22, 4.74]",Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)c2ccc(O)cc2)cc1,"[-2, -1, 0, 1]"
C15039,KEGG,"{u'e-': 132, u'H': 14, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H14N2O/c1-19-16-7-5-13(6-8-16)14(11-17)9-12-3-2-4-15(18)10-12/h2-10H,18H2,1H3/b14-9+",0,"[14, 15]",[3.93],COc1ccc(cc1)/C(=C/c1cc(N)ccc1)/C#N,"[0, 1]"
C15040,KEGG,"{u'e-': 154, u'H': 15, u'C': 17, u'O': 2, u'N': 3}","InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3",0,"[15, 16]",[3.24],CC1=NN=C(c2ccc(N)cc2)c2cc3c(OCO3)cc2C1,"[0, 1]"
C15041,KEGG,"{u'e-': 176, u'H': 32, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h4,13-17,21-23H,5-11H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15042,KEGG,"{u'e-': 104, u'H': 10, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H10N2O/c15-12-5-2-10(3-6-12)1-4-11-9-13-7-8-14-11/h1-9,15H/b4-1+",1,"[9, 10, 11]","[9.47, 0.8]",Oc1ccc(C=Cc2nccnc2)cc1,"[-1, 0, 1]"
C15043,KEGG,"{u'e-': 120, u'H': 15, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H15NO/c1-2-12(13-7-9-16-10-8-13)11-14-5-3-4-6-15(14)17/h3-11,17H,2H2,1H3/b12-11+",1,"[14, 15, 16]","[9.3, 5.16]",CCC(=Cc1ccccc1O)c1ccncc1,"[-1, 0, 1]"
C15044,KEGG,"{u'e-': 144, u'H': 19, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H19NO2/c1-4-13(14-8-10-18-11-9-14)12-15-6-5-7-16(19-2)17(15)20-3/h5-12H,4H2,1-3H3/b13-12+",0,"[19, 20]",[5.16],CCC(=Cc1c(OC)c(OC)ccc1)c1ccncc1,"[0, 1]"
C15045,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'N': 1, u'Cl': 1}","InChI=1S/C15H14ClN/c1-2-13(14-7-9-17-10-8-14)11-12-3-5-15(16)6-4-12/h3-11H,2H2,1H3/b13-11+",0,"[14, 15]",[5.17],CCC(=Cc1ccc(Cl)cc1)c1ccncc1,"[0, 1]"
C15046,KEGG,"{u'e-': 216, u'H': 34, u'C': 25, u'O': 4}","InChI=1S/C25H34O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,1,7,9-14H2,2-5H3/t19-,20-,22-,23-,24-,25+/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=C)OC(=O)C)[C@@H]3CC=C2C1,[0]
C15047,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+/m1/s1",0,[36],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C,[0]
C15048,KEGG,"{u'e-': 146, u'H': 11, u'C': 16, u'O': 4, u'N': 1}","InChI=1S/C16H11NO4/c1-10(18)20-13-5-4-11-7-14(12-3-2-6-17-9-12)16(19)21-15(11)8-13/h2-9H,1H3",0,"[11, 12]",[4.33],CC(=O)Oc1cc2c(cc1)cc(c(=O)o2)c1cnccc1,"[0, 1]"
C15049,KEGG,"{u'e-': 156, u'H': 18, u'C': 19, u'O': 3}","InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3",1,"[17, 18]",[7.8],CCCCc1c(C(=O)c2ccc(O)cc2)c2ccccc2o1,"[-1, 0]"
C15050,KEGG,"{u'e-': 202, u'H': 24, u'C': 23, u'O': 5}","InChI=1S/C23H24O5/c1-6-19-20-12-11-18(27-15(3)25)13-21(20)28-23(4,5)22(19)16-7-9-17(10-8-16)26-14(2)24/h7-13H,6H2,1-5H3",0,[24],[],CCC1=C(c2ccc(OC(=O)C)cc2)C(C)(C)Oc2c1ccc(OC(=O)C)c2,[0]
C15051,KEGG,"{u'e-': 164, u'H': 18, u'C': 19, u'O': 4}","InChI=1S/C19H18O4/c1-3-4-16-15-10-7-13(20)11-17(15)23-19(21)18(16)12-5-8-14(22-2)9-6-12/h5-11,20H,3-4H2,1-2H3",1,"[17, 18]",[7.73],CCCc1c(c(=O)oc2c1ccc(O)c2)c1ccc(OC)cc1,"[-1, 0]"
C15052,KEGG,"{u'e-': 148, u'H': 14, u'C': 17, u'O': 4}","InChI=1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3",1,"[13, 14]",[7.74],COc1ccc(cc1)c1c(C)c2c(oc1=O)cc(O)cc2,"[-1, 0]"
C15053,KEGG,"{u'e-': 196, u'H': 26, u'C': 23, u'O': 4}","InChI=1S/C23H26O4/c1-6-7-20-19-13-12-18(26-15(2)24)14-21(19)27-23(3,4)22(20)16-8-10-17(25-5)11-9-16/h8-14H,6-7H2,1-5H3",0,[26],[],CCCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(=O)C)c2,[0]
C15054,KEGG,"{u'e-': 166, u'H': 22, u'C': 20, u'O': 3}","InChI=1S/C20H22O3/c1-5-16-17-11-8-14(21)12-18(17)23-20(2,3)19(16)13-6-9-15(22-4)10-7-13/h6-12,21H,5H2,1-4H3",1,"[21, 22]",[9.45],CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(O)c2,"[-1, 0]"
C15055,KEGG,"{u'e-': 188, u'H': 24, u'C': 22, u'O': 4}","InChI=1S/C22H24O4/c1-6-18-19-12-11-17(25-14(2)23)13-20(19)26-22(3,4)21(18)15-7-9-16(24-5)10-8-15/h7-13H,6H2,1-5H3",0,[24],[],CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(=O)C)c2,[0]
C15056,KEGG,"{u'e-': 172, u'H': 19, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H19FO3/c1-12-17-10-9-16(23-13(2)22)11-18(17)24-20(3,4)19(12)14-5-7-15(21)8-6-14/h5-11H,1-4H3",0,[19],[],CC(=O)Oc1cc2c(cc1)C(=C(c1ccc(F)cc1)C(C)(C)O2)C,[0]
C15057,KEGG,"{u'e-': 204, u'H': 36, u'C': 24, u'O': 3}","InChI=1S/C24H36O3/c1-5-22(25)27-21-10-9-19-18-8-7-16-15-17(26-6-2)11-13-23(16,3)20(18)12-14-24(19,21)4/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19-,20-,21-,23-,24-/m0/s1",0,[36],[],CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1,[0]
C15058,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+/m1/s1",0,[34],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@H]1O,[0]
C15059,KEGG,"{u'e-': 180, u'H': 22, u'C': 21, u'O': 4}","InChI=1S/C21H22O4/c1-13-18-11-10-17(24-14(2)22)12-19(18)25-21(3,4)20(13)15-6-8-16(23-5)9-7-15/h6-12H,1-5H3",0,[22],[],COc1ccc(cc1)C1=C(C)c2c(OC1(C)C)cc(OC(=O)C)cc2,[0]
C15060,KEGG,"{u'e-': 166, u'H': 22, u'C': 20, u'O': 3}","InChI=1S/C20H22O3/c1-13-17-11-10-16(22-5)12-18(17)23-20(2,3)19(13)14-6-8-15(21-4)9-7-14/h6-12H,1-5H3",0,[22],[],COc1ccc(cc1)C1=C(C)c2c(OC1(C)C)cc(OC)cc2,[0]
C15061,KEGG,"{u'e-': 228, u'H': 34, u'C': 27, u'O': 4}","InChI=1S/C27H34O4/c1-6-8-16-27(17-9-7-2)26(21-10-12-22(29-5)13-11-21)19(3)24-15-14-23(30-20(4)28)18-25(24)31-27/h10-15,18H,6-9,16-17H2,1-5H3",0,[34],[],CCCCC1(CCCC)Oc2c(ccc(OC(=O)C)c2)C(=C1c1ccc(OC)cc1)C,[0]
C15062,KEGG,"{u'e-': 168, u'H': 25, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H25NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,6,11,16-18,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1",1,"[24, 25]",[11.87],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#N)[C@@H]1CC2,"[-1, 0]"
C15063,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h4,7,9,12,19,21H,3,5-6,8,10-11H2,1-2H3/t19-,20-/m0/s1",0,[24],[],COc1cc2c(cc1)C1=C(CC2)C2=CCC[C@H](O)[C@@]2(C)CC1,[0]
C15064,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-14(23)25-13-16-5-7-19-18-6-4-15-12-17(24)8-10-21(15,2)20(18)9-11-22(16,19)3/h12,16,18-20H,4-11,13H2,1-3H3/t16-,18+,19+,20+,21+,22-/m1/s1",0,[32],[],CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15065,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H27FO3/c1-11(22)14-6-7-15-16-5-4-12-8-13(23)9-19(12,3)20(16,21)17(24)10-18(14,15)2/h8,14-17,24H,4-7,9-10H2,1-3H3/t14-,15+,16+,17+,18-,19+,20+/m1/s1",1,"[26, 27]",[13.66],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15066,KEGG,"{u'e-': 184, u'H': 24, u'C': 24, u'O': 2}","InChI=1S/C24H24O2/c1-5-17-25-21-13-9-19(10-14-21)23(7-3)24(8-4)20-11-15-22(16-12-20)26-18-6-2/h1-2,9-16H,7-8,17-18H2,3-4H3/b24-23+",0,[24],[],CC/C(=C(/CC)\c1ccc(OCC#C)cc1)/c1ccc(OCC#C)cc1,[0]
C15067,KEGG,"{u'e-': 226, u'C': 26, u'Cl': 1, u'H': 31, u'O': 2, u'N': 1}","InChI=1S/C26H30ClNO2/c1-3-28(4-2)18-19-30-25-16-12-23(13-17-25)26(29,22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,29H,3-4,18-20H2,1-2H3",2,"[29, 30, 31]","[13.28, 9.32]",CC[NH+](CC)CCOc1ccc(cc1)C(O)(Cc1ccc(Cl)cc1)c1ccccc1,"[-1, 0, 1]"
C15068,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h9,11,13-17H,4-8,10H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1",0,[28],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15069,KEGG,"{u'e-': 130, u'H': 18, u'C': 16, u'O': 2}","InChI=1S/C16H18O2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,16-18H,2-3H2,1H3",2,"[16, 17, 18]","[10.41, 9.8]",CCCC(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C15070,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16(18(12)13)6-8-19(2)17(15)7-9-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t12?,15-,16+,17+,19+,20+/m1/s1",0,[30],[],CC1CC(=O)CC2=C1[C@H]1CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]1CC2,[0]
C15071,KEGG,"{u'e-': 190, u'H': 31, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H31FO3/c1-12(23)15-4-5-16-14-10-18(22)21(25)11-13(24)6-9-20(21,3)17(14)7-8-19(15,16)2/h14-18,25H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21-/m0/s1",1,"[30, 31]",[13.02],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15072,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16-17,21H,2-7,9-10H2,1H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@]53CCC(=O)C=C45)[C@@H]1CC[C@@H]2O,[0]
C15073,KEGG,"{u'e-': 176, u'H': 23, u'C': 20, u'O': 2, u'Cl': 1}","InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,12,16-18,22-23H,2,4,6-9H2,1H3/t16-,17-,18+,19+,20-/m1/s1",2,"[21, 22, 23]","[12.59, 10.32]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@]2(O)C#CCl,"[-2, -1, 0]"
C15074,KEGG,"{u'e-': 166, u'H': 27, u'C': 19, u'O': 2, u'F': 1}","InChI=1S/C19H27FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+/m1/s1",1,"[26, 27]",[13.48],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)[C@H]2O,"[-1, 0]"
C15075,KEGG,"{u'e-': 88, u'H': 9, u'C': 9, u'O': 2, u'F': 1}","InChI=1S/C9H9FO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2",1,"[8, 9]",[7.77],Oc1ccc(cc1)C(=O)CCF,"[-1, 0]"
C15076,KEGG,"{u'e-': 180, u'H': 18, u'C': 19, u'O': 6}","InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(13)20/h5-10H,1-4H3",0,[18],[],COc1ccc(cc1)c1coc2cc(OC)c(OC)c(OC)c2c1=O,[0]
C15077,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'S': 1, u'O': 3}","InChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+",1,"[11, 12]",[12.5],O=C(C=CS(=O)(=O)c1ccccc1)c1ccccc1,"[-1, 0]"
C15078,KEGG,"{u'e-': 168, u'H': 23, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-19-8-7-14-13-6-4-12(23-2)9-11(13)3-5-15(14)16(19)10-17(20-22)18(19)21/h4,6,9,14-16,22H,3,5,7-8,10H2,1-2H3/b20-17+/t14-,15-,16+,19+/m1/s1",1,"[22, 23]",[9.99],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](C/C(=N\O)/C3=O)[C@@H]1CC2,"[-1, 0]"
C15079,KEGG,"{u'e-': 186, u'H': 27, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21-/m0/s1",1,"[26, 27]",[13.65],CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15080,KEGG,"{u'e-': 238, u'H': 26, u'C': 26, u'O': 7}","InChI=1S/C26H26O7/c1-29-23-21(22(28)24(30-2)26(32-4)25(23)31-3)20(27)15-12-17-10-13-19(14-11-17)33-16-18-8-6-5-7-9-18/h5-15,28H,16H2,1-4H3/b15-12+",1,"[25, 26]",[8.28],COc1c(OC)c(OC)c(OC)c(C(=O)C=Cc2ccc(OCc3ccccc3)cc2)c1O,"[-1, 0]"
C15081,KEGG,"{u'e-': 156, u'H': 24, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/t13-,16-/m0/s1",1,"[23, 24]",[8.09],CCOC(=O)[C@H]1CC[C@@H]2[NH+](CCc3c2ccc(OC)c3)C1,"[0, 1]"
C15082,KEGG,"{u'e-': 138, u'H': 22, u'C': 18, u'O': 1}","InChI=1S/C18H22O/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(19)13-11-15/h5-13,17-19H,3-4H2,1-2H3",1,"[21, 22]",[10.23],CCC(C(CC)c1ccc(O)cc1)c1ccccc1,"[-1, 0]"
C15083,KEGG,"{u'e-': 128, u'H': 10, u'C': 14, u'Cl': 2}","InChI=1S/C14H10Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-9H,1H2",0,[10],[],Clc1ccc(cc1)C(=C)c1ccccc1Cl,[0]
C15084,KEGG,"{u'e-': 148, u'H': 14, u'C': 20, u'N': 2}",InChI=1S/C20H14N2/c21-15-18(16-9-3-1-4-10-16)20(17-11-5-2-6-12-17)19-13-7-8-14-22-19/h1-14H/b20-18-,0,"[14, 15]",[3.49],N#CC(=C(c1ccccc1)c1ccccn1)c1ccccc1,"[0, 1]"
C15085,KEGG,"{u'e-': 148, u'H': 26, u'C': 19, u'O': 1}","InChI=1S/C19H26O/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(20)9-10-19(13,18)2/h11,16-18H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1",0,[26],[],CC1=C2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1,[0]
C15086,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 3, u'N': 2}","InChI=1S/C21H24N2O3/c1-3-10-26-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23-25/h3,5-7,11,16,18,24-25H,1,4,8-10,12H2,2H3/b22-19+,23-20+/t16-,18+,21+/m1/s1",2,"[22, 23, 24]","[11.92, 9.9]",C[C@]12CC[C@H]3C(=CCc4c3ccc(OCC=C)c4)[C@@H]1C/C(=N\O)/C/2=N\O,"[-2, -1, 0]"
C15087,KEGG,"{u'e-': 158, u'H': 19, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3-5,8,13,15,20,22H,2,6-7,9H2,1H3/b19-16+/t13-,15+,18+/m1/s1",2,"[17, 18, 19]","[10.16, 9.26]",C[C@]12CC[C@H]3C(=CCc4c3ccc(O)c4)[C@@H]1C/C(=N\O)/C2=O,"[-2, -1, 0]"
C15088,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-19(25)26-18-8-7-14-13-5-6-16-20(23)17(24)10-12-21(16,2)15(13)9-11-22(14,18)3/h13-15,18H,4-12H2,1-3H3/t13-,14-,15-,18-,21+,22-/m0/s1",0,[31],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15089,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H15NO4/c1-20-13-4-2-3-11(9-13)7-8-16-10-12(15(18)19)5-6-14(16)17/h2-6,9-10H,7-8H2,1H3,(H,18,19)",0,"[14, 15]",[3.37],COc1cccc(CCn2cc(ccc2=O)C(=O)[O-])c1,"[-1, 0]"
C15090,KEGG,"{u'e-': 184, u'H': 28, u'C': 22, u'O': 3}","InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h5,9,13,16-18H,3-4,6-8,10-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]12CCC(=O)O1,[0]
C15091,KEGG,"{u'e-': 188, u'H': 29, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H29FO3/c1-12-9-16-14-6-8-20(4,25)19(14,3)11-17(24)21(16,22)18(2)7-5-13(23)10-15(12)18/h10,12,14,16,25H,5-9,11H2,1-4H3/t12-,14-,16-,18-,19-,20-,21-/m0/s1",0,[29],[],C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12,[0]
C15092,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H27FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-17,23-24H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,17+,18+,19+,20+/m1/s1",1,"[26, 27]",[13.58],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1O,"[-1, 0]"
C15093,KEGG,"{u'e-': 160, u'H': 29, u'C': 19, u'O': 1, u'F': 1}","InChI=1S/C19H29FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[29],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15094,KEGG,"{u'e-': 156, u'H': 17, u'C': 17, u'O': 2, u'N': 3}","InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3",0,"[17, 18, 19]","[3.73, 2.52]",CC1Cc2cc3c(OCO3)cc2C(=NN1)c1ccc(N)cc1,"[0, 1, 2]"
C15095,KEGG,"{u'e-': 182, u'H': 12, u'C': 19, u'O': 7}","InChI=1S/C19H12O7/c1-9(20)23-11-3-5-13-15(7-11)25-18-14-6-4-12(24-10(2)21)8-16(14)26-19(22)17(13)18/h3-8H,1-2H3",0,[12],[],CC(=O)Oc1cc2c(cc1)c1c(c3ccc(OC(=O)C)cc3o1)c(=O)o2,[0]
C15096,KEGG,"{u'e-': 284, u'H': 33, u'C': 33, u'O': 3, u'N': 4}","InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1",0,"[33, 34]",[3.09],O=C(N[C-]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O)Nc1ccccc1,"[-1, 0]"
C15097,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14-,15-,16-,17-,18-,19+/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34CO)[C@@H]1CC[C@@H]2O,[0]
C15098,KEGG,"{u'e-': 188, u'H': 29, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H29FO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",0,[29],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF,[0]
C15099,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1",0,[34],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C15100,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3",2,"[12, 13, 14]","[9.25, 8.57]",COc1c(O)c(OC)c2c(=O)cc(oc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C15101,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15102,KEGG,"{u'e-': 100, u'H': 9, u'C': 11, u'O': 3}","InChI=1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)",0,"[9, 10]",[3.88],[O-]C(=O)C1CCC(=O)c2ccccc12,"[-1, 0]"
C15103,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-17,21-22H,3-6,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1",0,[26],[],C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15104,KEGG,"{u'e-': 240, u'C': 27, u'Cl': 1, u'H': 24, u'O': 2, u'N': 3}","InChI=1S/C27H24ClN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3",0,[24],[],CC(C)Oc1cccc(c1)n1c(CCc2c[nH]c3ccc(Cl)cc23)nc2ccccc2c1=O,[0]
C15105,KEGG,"{u'e-': 178, u'H': 23, u'C': 19, u'O': 4, u'F': 1}","InChI=1S/C19H23FO4/c1-17-9-15(23)19(20)12(13(17)8-14(22)16(17)24)4-3-10-7-11(21)5-6-18(10,19)2/h7,12-14,22H,3-6,8-9H2,1-2H3/t12-,13-,14+,17-,18-,19-/m0/s1",1,"[22, 23]",[13.37],C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O,"[-1, 0]"
C15106,KEGG,"{u'e-': 196, u'H': 34, u'C': 22, u'O': 2, u'N': 2}","InChI=1S/C22H34N2O2/c1-14(13-23-25)18-6-7-19-17-5-4-15-12-16(24-26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20,25-26H,4-11H2,1-3H3/b23-13+,24-16+/t14-,17-,18+,19-,20-,21-,22+/m0/s1",2,"[32, 33, 34, 35, 36]","[11.52, 10.54, 3.55, 2.89]",C[C@@H](/C=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/O)/CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0, 1, 2]"
C15107,KEGG,"{u'e-': 146, u'H': 24, u'C': 19, u'O': 1}","InChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,8,10,12,16-18H,4-5,7,9,11H2,1-2H3/t16-,17-,18+,19+/m1/s1",0,[24],[],COc1cc2c(cc1)[C@H]1CC[C@]3(C)C=CC[C@H]3[C@@H]1CC2,[0]
C15108,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h12-13,15-17,23H,5-11H2,1-4H3/t13-,15+,16-,17-,19+,20-,21-/m0/s1",0,[32],[],C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C15109,KEGG,"{u'e-': 188, u'H': 18, u'C': 19, u'O': 7}","InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3",1,"[17, 18]",[8.46],COc1ccc(cc1)c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,"[-1, 0]"
C15110,KEGG,"{u'e-': 140, u'H': 12, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-9(17)15-13-7-6-12(19)8-14(13)20-16(15)10-2-4-11(18)5-3-10/h2-8,18-19H,1H3",2,"[10, 11, 12]","[9.3, 8.65]",CC(=O)c1c(oc2cc(O)ccc12)c1ccc(O)cc1,"[-2, -1, 0]"
C15111,KEGG,"{u'e-': 132, u'H': 12, u'C': 16, u'O': 3}","InChI=1S/C16H12O3/c1-10(17)15-13-4-2-3-5-14(13)19-16(15)11-6-8-12(18)9-7-11/h2-9,18H,1H3",1,"[11, 12]",[8.84],CC(=O)c1c(oc2ccccc12)c1ccc(O)cc1,"[-1, 0]"
C15112,KEGG,"{u'e-': 204, u'H': 30, u'C': 22, u'O': 3, u'F': 2}","InChI=1S/C22H30F2O3/c1-4-19(26)27-18-8-6-14-13-5-7-16-20(2,12-10-17(25)22(16,23)24)15(13)9-11-21(14,18)3/h7,13-15,18H,4-6,8-12H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1",0,[30],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15113,KEGG,"{u'e-': 190, u'H': 31, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H31FO3/c1-12-10-18(2)13(9-16(12)23)5-6-15-14-7-8-20(4,25)19(14,3)11-17(24)21(15,18)22/h9,12,14-15,17,24-25H,5-8,10-11H2,1-4H3/t12?,14-,15-,17-,18-,19-,20-,21-/m0/s1",1,"[30, 31]",[13.6],CC1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@]21F,"[-1, 0]"
C15114,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1",0,[26],[],COC1=CC=C2CC(=C1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21,[0]
C15115,KEGG,"{u'e-': 196, u'H': 34, u'C': 23, u'O': 3}","InChI=1S/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17+,18-,20-,21-,22+,23-/m0/s1",0,"[34, 35]",[0.06],C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@](C)(O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,"[0, 1]"
C15116,KEGG,"{u'e-': 180, u'H': 32, u'C': 22, u'O': 2}","InChI=1S/C22H32O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11,13,16-19H,5-10,12H2,1-4H3/t13-,16+,17-,18+,19+,21-,22+/m1/s1",0,[32],[],C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CCC2=CC1=O,[0]
C15117,KEGG,"{u'e-': 164, u'H': 30, u'C': 21, u'O': 1}","InChI=1S/C21H30O/c1-4-21(22)12-10-19-18-8-6-15-13-14(2)5-7-16(15)17(18)9-11-20(19,21)3/h5,7,13,17-19,22H,4,6,8-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1",0,[30],[],CC[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(C)c4)[C@H]3CC[C@]12C,[0]
C15118,KEGG,"{u'e-': 182, u'H': 20, u'C': 19, u'O': 6}","InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3",0,[20],[],COc1ccc(cc1)C1CC(=O)c2c(OC)c(OC)c(OC)cc2O1,[0]
C15119,KEGG,"{u'e-': 206, u'H': 42, u'C': 26, u'O': 1}","InChI=1S/C26H42O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h15,17-18,21-24H,6-14,16H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-/m1/s1",0,[42],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15120,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H13NO3/c1-19-13-4-2-12(3-5-13)14(15(17)18)10-11-6-8-16-9-7-11/h2-10H,1H3,(H,17,18)/b14-10-",0,"[12, 13, 14]","[5.19, 2.81]",COc1ccc(cc1)C(=Cc1ccncc1)C(=O)[O-],"[-1, 0, 1]"
C15121,KEGG,"{u'e-': 124, u'H': 12, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H12N2O/c1-18-15-7-5-12(6-8-15)13(11-16)10-14-4-2-3-9-17-14/h2-10H,1H3/b13-10+",0,"[12, 13]",[4.23],COc1ccc(cc1)C(=Cc1ccccn1)C#N,"[0, 1]"
C15122,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/b15-10-",0,"[14, 15, 16]","[5.29, 2.91]",COc1ccc(cc1)C(=Cc1cccc(C)n1)C(=O)[O-],"[-1, 0, 1]"
C15123,KEGG,"{u'e-': 130, u'H': 12, u'C': 14, u'Cl': 2}","InChI=1S/C14H12Cl2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",0,[12],[],ClC(Cl)C(c1ccccc1)c1ccccc1,[0]
C15124,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18H,3-6,8,10-11H2,1-2H3/t18-,20-/m0/s1",0,[24],[],COc1cc2c(cc1)C1=C(CC2)[C@@H]2CCCC(=O)[C@@]2(C)CC1,[0]
C15125,KEGG,"{u'e-': 112, u'H': 21, u'C': 14, u'N': 1}","InChI=1S/C14H21N/c1-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3",0,"[21, 22]",[5.72],CN(CC1CCCCC1)c1ccccc1,"[0, 1]"
C15126,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14+,15+,18+,19+,20+/m1/s1",1,"[27, 28]",[10.18],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15127,KEGG,"{u'e-': 180, u'H': 29, u'C': 21, u'O': 2, u'F': 1}","InChI=1S/C21H29FO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21+/m0/s1",0,[29],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15128,KEGG,"{u'e-': 198, u'H': 33, u'C': 25, u'O': 1, u'N': 1}","InChI=1S/C25H33NO/c1-24-12-11-20-17(19(24)9-10-23(24)27)8-7-15-13-22-18(14-25(15,20)2)16-5-3-4-6-21(16)26-22/h3-6,15,17,19-20,23,26-27H,7-14H2,1-2H3/t15-,17-,19-,20-,23-,24-,25-/m0/s1",0,[33],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5c(C[C@]34C)c3ccccc3[nH]5)[C@@H]1CC[C@@H]2O,[0]
C15129,KEGG,"{u'e-': 148, u'H': 24, u'C': 18, u'O': 2}","InChI=1S/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1",1,"[23, 24]",[10.36],C[C@]12CC[C@H]3[C@@H](CCc4c3cc(O)cc4)[C@@H]1CC[C@@H]2O,"[-1, 0]"
C15130,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14-,15+,16-,17-,19+,20+,21-/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C,[0]
C15131,KEGG,"{u'e-': 128, u'H': 16, u'C': 16, u'O': 2}","InChI=1S/C16H16O2/c1-17-15-10-11-16(18-2)14(12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+",0,[16],[],COc1cc(/C=C/c2ccccc2)c(OC)cc1,[0]
C15132,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17-,18+,19+,20+,21-/m1/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@]12C,[0]
C15133,KEGG,"{u'e-': 180, u'H': 31, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H31NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h8,14-17H,5-7,9-12H2,1-4H3/t14-,15+,16-,17-,20+,21+/m0/s1",0,[31],[],CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3CC=C12,[0]
C15134,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h3,5,8,10,13,16H,1-2,4,6-7,9H2",1,"[17, 18]",[10.38],Oc1cc2c(CC(CC2)C2CCC(=O)C2)cc1,"[-1, 0]"
C15135,KEGG,"{u'e-': 186, u'H': 28, u'C': 21, u'O': 4}","InChI=1S/C21H28O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18H,4-11H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1",0,[28],[],CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1,[0]
C15136,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18-,19-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C15137,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-17,22,24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,19-,20-,21-/m0/s1",0,[34],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15138,KEGG,"{u'e-': 176, u'H': 32, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h4,13-18,21-22H,5-11H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1",0,[32],[],CO[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15139,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-14(22)24-16-8-10-20(2)15(13-16)6-7-17-18(20)9-11-21(3)19(17)5-4-12-23-21/h15-19H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCCO[C@@]4(C)CC[C@H]23)C1,[0]
C15140,KEGG,"{u'e-': 178, u'H': 32, u'C': 20, u'O': 1, u'F': 2}","InChI=1S/C20H32F2O/c1-17-10-11-20(21,22)12-13(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)23/h13-16,23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15141,KEGG,"{u'e-': 106, u'H': 14, u'C': 13, u'N': 2}","InChI=1S/C13H14N2/c1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3",0,"[14, 15]",[6.43],CN(Cc1ccccc1)c1ccccn1,"[0, 1]"
C15142,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18-19,21H,3-6,8,10-11H2,1-2H3/t18-,19-,20-/m0/s1",0,[26],[],COc1cc2c(cc1)C1=C(CC2)[C@@H]2CCC[C@H](O)[C@@]2(C)CC1,[0]
C15143,KEGG,"{u'I': 2, u'H': 15, u'C': 19, u'e-': 260, u'O': 3}","InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3",0,"[15, 16]",[5.61],CCCCc1c(C(=O)c2cc(I)c([O-])c(I)c2)c2ccccc2o1,"[-1, 0]"
C15144,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(18)10-19(2,22)17(18)21/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18-,19-/m0/s1",1,"[27, 28]",[13.49],C[C@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,"[-1, 0]"
C15145,KEGG,"{u'e-': 196, u'H': 24, u'C': 22, u'O': 5}","InChI=1S/C22H24O5/c1-5-21(25)22(6-2,17-7-11-19(12-8-17)26-15(3)23)18-9-13-20(14-10-18)27-16(4)24/h7-14H,5-6H2,1-4H3",0,[24],[],CCC(=O)C(CC)(c1ccc(OC(=O)C)cc1)c1ccc(OC(=O)C)cc1,[0]
C15146,KEGG,"{u'e-': 176, u'H': 26, u'C': 21, u'O': 3}","InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h6,10,15,17,19H,4-5,7-9,11H2,1-3H3/t15-,17-,19+,20-,21+/m0/s1",0,[26],[],CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C15147,KEGG,"{u'e-': 178, u'H': 25, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+/m1/s1",1,"[24, 25]",[13.63],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O,"[-1, 0]"
C15148,KEGG,"{u'e-': 194, u'H': 29, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H29FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1",0,[29],[],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(=O)C,[0]
C15149,KEGG,"{u'e-': 180, u'H': 31, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H31NO2/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-,21-/m0/s1",0,"[31, 32, 33]","[6.61, 4.54]",CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[0, 1, 2]"
C15150,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3/t14-,15+,17-,18+,19+/m0/s1",1,"[23, 24]",[13.99],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@]1(O)CCC2=O,"[-1, 0]"
C15151,KEGG,"{u'e-': 172, u'H': 26, u'C': 19, u'O': 4}","InChI=1S/C19H26O4/c1-11(20)22-17-7-5-15-13-3-6-16-14(4-8-18(21)23-16)12(13)9-10-19(15,17)2/h4,8,12-17H,3,5-7,9-10H2,1-2H3/t12-,13+,14+,15-,16+,17-,19-/m0/s1",0,[26],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@@H]4[C@H]3CC[C@]12C,[0]
C15152,KEGG,"{u'e-': 188, u'H': 28, u'C': 21, u'O': 2, u'F': 2}","InChI=1S/C21H28F2O2/c1-12(24)14-5-6-15-13-4-7-17-20(3,11-9-18(25)21(17,22)23)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC(=O)C4(F)F)[C@H]3CC[C@]12C,[0]
C15153,KEGG,"{u'e-': 146, u'H': 19, u'C': 17, u'O': 3}","InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1",1,"[18, 19, 20]","[9.78, 4.54]",CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)[O-],"[-2, -1, 0]"
C15154,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3/t13-,14+,15-,16-,18-,19+,20+,21-/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C,[0]
C15155,KEGG,"{u'e-': 222, u'H': 31, u'C': 22, u'O': 3, u'Br': 1}","InChI=1S/C22H31BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1",1,"[30, 31]",[13.91],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C,"[-1, 0]"
C15156,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h8,15-19,23H,4-7,9-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1",0,[32],[],CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1,[0]
C15157,KEGG,"{u'e-': 206, u'H': 36, u'C': 23, u'O': 4}","InChI=1S/C23H36O4/c1-14(24)23(27-15(2)25)12-11-21(3)16(13-23)5-6-17-18-7-8-20(26)22(18,4)10-9-19(17)21/h16-20,26H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1",0,[36],[],CC(=O)O[C@]1(CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1)C(=O)C,[0]
C15158,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-17,23H,5-13H2,2-3H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CCC2=O,[0]
C15159,KEGG,"{u'e-': 182, u'H': 30, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(23)24-20/h11,13-17,21-22H,3-10H2,1-2H3/b12-11-/t13-,14-,15+,16-,17-,19-,20-/m0/s1",1,"[29, 30]",[8.61],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=CO)C(=O)O2,"[-1, 0]"
C15160,KEGG,"{u'e-': 212, u'H': 32, u'C': 25, u'O': 3, u'N': 1}","InChI=1S/C25H31NO3/c1-5-20-21-14-18(16-26-12-6-7-13-26)22(27)15-23(21)29-25(2,3)24(20)17-8-10-19(28-4)11-9-17/h8-11,14-15,27H,5-7,12-13,16H2,1-4H3",2,"[30, 31, 32]","[9.63, 8.22]",CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1cc(C[NH+]1CCCC1)c(O)c2,"[-1, 0, 1]"
C15161,KEGG,"{u'e-': 226, u'H': 28, u'C': 25, u'O': 6}","InChI=1S/C25H28O6/c1-7-19-20-12-13-22(30-16(3)27)21(14-29-15(2)26)24(20)31-25(4,5)23(19)17-8-10-18(28-6)11-9-17/h8-13H,7,14H2,1-6H3",0,[28],[],CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(OC(=O)C)c2COC(=O)C,[0]
C15162,KEGG,"{u'e-': 212, u'H': 32, u'C': 25, u'O': 3, u'N': 1}","InChI=1S/C25H31NO3/c1-5-19-20-12-13-22(27)21(16-26-14-6-7-15-26)24(20)29-25(2,3)23(19)17-8-10-18(28-4)11-9-17/h8-13,27H,5-7,14-16H2,1-4H3",2,"[30, 31, 32]","[9.38, 8.19]",CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1ccc(O)c2C[NH+]1CCCC1,"[-1, 0, 1]"
C15163,KEGG,"{u'e-': 212, u'H': 34, u'C': 26, u'O': 2, u'N': 1}","InChI=1S/C26H33NO2/c1-25-13-11-22-21-10-8-20(28)15-19(21)7-9-23(22)24(25)12-14-26(25,29)17-27-16-18-5-3-2-4-6-18/h2-6,8,10,15,22-24,27-29H,7,9,11-14,16-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1",2,"[32, 33, 34]","[10.41, 9.55]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC[C@@]2(O)C[NH2+]Cc1ccccc1,"[-1, 0, 1]"
C15164,KEGG,"{u'e-': 174, u'H': 27, u'C': 19, u'O': 3, u'F': 1}","InChI=1S/C19H27FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h9,12-17,22-23H,3-8H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1",1,"[26, 27]",[13.57],C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F,"[-1, 0]"
C15165,KEGG,"{u'e-': 172, u'H': 25, u'C': 19, u'O': 3, u'F': 1}","InChI=1S/C19H25FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h7-9,12-17,22-23H,3-6H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1",1,"[24, 25]",[13.56],C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F,"[-1, 0]"
C15166,KEGG,"{u'e-': 190, u'H': 31, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-,21-/m0/s1",0,[31],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15167,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17-,18-,19-,20+,21-/m1/s1",0,[28],[],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@H]3C(=O)C)[C@@H]1CC2,[0]
C15168,KEGG,"{u'e-': 144, u'H': 20, u'C': 18, u'O': 2}","InChI=1S/C18H20O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12,19-20H,3-4H2,1-2H3",2,"[18, 19, 20]","[9.69, 9.09]",CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)CC,"[-2, -1, 0]"
C15169,KEGG,"{u'e-': 164, u'H': 25, u'C': 19, u'O': 2, u'F': 1}","InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1",0,[25],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)C2=O,[0]
C15170,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-3-20(2)11-10-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-9-19(18)20/h12,15-17H,3-11H2,1-2H3/t15-,16+,17+,20+/m0/s1",0,[28],[],CC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,[0]
C15171,KEGG,"{u'e-': 204, u'H': 30, u'C': 25, u'O': 3}","InChI=1S/C25H30O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,15,19-23H,7-14H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1,[0]
C15172,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 4, u'F': 1}","InChI=1S/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14-,16-,17-,18+,19-,20-,21-/m0/s1",1,"[28, 29]",[12.69],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C15173,KEGG,"{u'e-': 230, u'H': 36, u'C': 23, u'O': 5, u'P': 1}","InChI=1S/C23H37O5P/c1-5-28-29(26,27)20-13-19-17-7-6-15-12-16(25)8-10-22(15,3)18(17)9-11-23(19,4)21(20)14(2)24/h6,16-21,25H,5,7-13H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,20?,21-,22-,23-/m0/s1",0,"[36, 37]",[1.87],CCOP(=O)([O-])C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C,"[-1, 0]"
C15174,KEGG,"{u'e-': 176, u'H': 23, u'C': 20, u'O': 4}","InChI=1S/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16-,17+,20+/m1/s1",0,"[23, 24]",[3.78],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCC(=O)[O-])c4)[C@@H]1CCC2=O,"[-1, 0]"
C15175,KEGG,"{u'e-': 174, u'H': 31, u'C': 20, u'O': 2, u'N': 1}","InChI=1S/C20H31NO2/c1-18-10-9-17(22)21(4)16(18)6-5-13-14(18)7-11-19(2)15(13)8-12-20(19,3)23/h6,13-15,23H,5,7-12H2,1-4H3/t13-,14+,15+,18-,19+,20+/m1/s1",0,[31],[],CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC=C12,[0]
C15176,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-18-11-9-16-14(15(18)10-12-19(18,2)22)8-7-13-5-4-6-17(21)20(13,16)3/h4,6,13-17,21-22H,5,7-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C,[0]
C15177,KEGG,"{u'e-': 178, u'H': 29, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H29NO2/c1-19-11-13-12-22-24-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h10,12,15-17,23H,4-9,11H2,1-3H3/t15-,16+,17+,19+,20+,21+/m1/s1",0,"[29, 30]",[0.31],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)cno5,"[0, 1]"
C15178,KEGG,"{u'e-': 104, u'H': 9, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+",0,"[9, 10]",[0.55],OCCNN=Cc1ccc(o1)N(=O)=O,"[0, 1]"
C15179,KEGG,"{u'e-': 160, u'H': 20, u'C': 22, u'O': 1}","InChI=1S/C22H20O/c1-17(18-13-15-21(23-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3",0,[20],[],COc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)C,[0]
C15180,KEGG,"{u'e-': 226, u'H': 34, u'C': 24, u'S': 1, u'O': 4}","InChI=1S/C24H34O4S/c1-5-21(27)28-20-9-8-16-15-6-7-18-22(29-14(2)25)19(26)11-13-23(18,3)17(15)10-12-24(16,20)4/h15-17,20H,5-13H2,1-4H3/t15-,16-,17-,20-,23+,24-/m0/s1",0,[34],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(SC(=O)C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15181,KEGG,"{u'e-': 226, u'H': 24, u'C': 23, u'O': 8}","InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1",0,[24],[],COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)C)C3=O,[0]
C15182,KEGG,"{u'e-': 558, u'H': 87, u'C': 56, u'O': 16, u'N': 1}","InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",2,"[85, 86, 87]","[13.4, 9.96]",CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO,"[-2, -1, 0]"
C15183,KEGG,"{u'e-': 536, u'C': 53, u'H': 84, u'O': 14, u'N': 1, u'P': 1}","InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",2,"[82, 83, 84]","[13.44, 9.96]",CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(=O)(C)C,"[-2, -1, 0]"
C15184,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14-,15-,16-,18-,19+,20-/m0/s1",0,[30],[],C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C15185,KEGG,"{u'e-': 208, u'H': 30, u'C': 23, u'O': 5}","InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19,27H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1",1,"[29, 30]",[12.62],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15186,KEGG,"{u'e-': 186, u'H': 32, u'C': 23, u'O': 2}","InChI=1S/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3/t17-,18-,19+,20+,21+,22+,23+/m1/s1",0,[32],[],CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C)C#C,[0]
C15187,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h10,14-19H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@]12C,[0]
C15188,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h13,15-19H,3-11H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,[0]
C15189,KEGG,"{u'e-': 132, u'H': 9, u'C': 15, u'O': 2, u'Cl': 1}",InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,0,[9],[],Clc1ccc(cc1)c1cc2ccccc2oc1=O,[0]
C15190,KEGG,"{u'e-': 178, u'H': 30, u'C': 22, u'O': 2}","InChI=1S/C22H30O2/c1-13-11-20-17(19-8-7-18(14(2)23)22(13,19)4)6-5-15-12-16(24)9-10-21(15,20)3/h11-13,17-19H,5-10H2,1-4H3/t13-,17-,18+,19-,21-,22+/m0/s1",0,[30],[],C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(=O)C)[C@@]12C,[0]
C15191,KEGG,"{u'e-': 148, u'H': 16, u'C': 18, u'O': 3}","InChI=1S/C18H16O3/c1-11(2)18-16(14-5-3-4-6-15(14)21-18)17(20)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3",1,"[15, 16]",[7.8],CC(C)c1c(C(=O)c2ccc(O)cc2)c2ccccc2o1,"[-1, 0]"
C15192,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-17-8-6-13(21)10-12(17)4-5-15-14-7-9-19(3,22)18(14,2)11-16-20(15,17)23-16/h10,14-16,22H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+/m0/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]43O[C@H]4C[C@]12C,[0]
C15193,KEGG,"{u'e-': 156, u'H': 18, u'C': 18, u'O': 2, u'N': 2}","InChI=1S/C18H18N2O2/c1-3-15-17(14-6-4-5-7-16(14)21)18(20-19-15)12-8-10-13(22-2)11-9-12/h4-11,21H,3H2,1-2H3,(H,19,20)",1,"[17, 18, 19]","[9.35, 2.29]",CCc1c(c(n[nH]1)c1ccc(OC)cc1)c1ccccc1O,"[-1, 0, 1]"
C15194,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1",0,[24],[],C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C15195,KEGG,"{u'e-': 162, u'H': 17, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2",0,[17],[],O=c1cc(oc2c(cccc12)c1ccccc1)N1CCOCC1,[0]
C15196,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1,3,5,7,15,17H,2,4,6H2",2,"[10, 11, 12]","[9.37, 7.86]",Oc1c2c(O)c3C(=O)CCCc3cc2ccc1,"[-2, -1, 0]"
C15197,KEGG,"{u'e-': 186, u'H': 32, u'C': 22, u'O': 1, u'N': 2}","InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,12,15-19,25H,4-8,10-11,13H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1",0,"[32, 33]",[2.75],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1n[nH]cc1,"[0, 1]"
C15198,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-18,22-23H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21+/m0/s1",0,[36],[],CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1,[0]
C15199,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CC[C@@H]2O,[0]
C15200,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3/t13-,14-,16-,17-,18-,19+/m0/s1",0,[24],[],C[C@]12C[C@@H]3O[C@@]43[C@@H](CCC3=CC(=O)CC[C@]43C)[C@@H]1CCC2=O,[0]
C15201,KEGG,"{u'e-': 154, u'H': 30, u'C': 18, u'O': 2}","InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O,[0]
C15202,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 1, u'Cl': 1}","InChI=1S/C12H9ClO/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,14H",1,"[8, 9]",[9.76],Oc1ccc(cc1)c1ccccc1Cl,"[-1, 0]"
C15203,KEGG,"{u'e-': 140, u'H': 12, u'C': 16, u'O': 4}","InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3",1,"[11, 12]",[9.13],COc1ccccc1c1cc(=O)c2c(o1)ccc(O)c2,"[-1, 0]"
C15204,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2",1,"[11, 12]",[9.36],Oc1cccc(c1)C1CC(=O)c2ccccc2O1,"[-1, 0]"
C15205,KEGG,"{u'e-': 150, u'H': 22, u'C': 16, u'O': 4}","InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",0,[22],[],CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,[0]
C15206,KEGG,"{u'e-': 138, u'H': 20, u'C': 17, u'O': 2}","InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3",2,"[18, 19, 20]","[10.37, 9.76]",CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C15207,KEGG,"{u'e-': 280, u'H': 30, u'C': 24, u'S': 1, u'O': 11}","InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1",2,"[28, 29, 30, 31]","[13.27, 12.22, 3.3]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])c4)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-],"[-4, -3, -2, -1]"
C15208,KEGG,"{u'e-': 186, u'H': 28, u'C': 21, u'O': 4}","InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3",0,[28],[],CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1,[0]
C15209,KEGG,"{u'e-': 226, u'H': 28, u'C': 25, u'O': 6}","InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3",0,[28],[],CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c1ccc(OCCOC(=O)C=C)cc1,[0]
C15210,KEGG,"{u'e-': 122, u'H': 16, u'C': 15, u'O': 2}","InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3",2,"[14, 15, 16]","[10.41, 9.8]",CCC(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C15211,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3",2,"[22, 23, 24]","[10.37, 9.76]",CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C15212,KEGG,"{u'e-': 138, u'H': 7, u'C': 12, u'O': 1, u'Cl': 3}","InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6,16H",1,"[6, 7]",[7.15],Oc1c(Cl)cc(c(Cl)c1)c1ccccc1Cl,"[-1, 0]"
C15213,KEGG,"{u'e-': 202, u'H': 2, u'C': 12, u'O': 1, u'Cl': 7}","InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H",0,"[2, 3]",[5.71],[O-]c1c(Cl)c(cc(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C15214,KEGG,"{u'e-': 144, u'H': 6, u'C': 6, u'Cl': 6}","InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1",0,[6],[],Cl[C@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,[0]
C15215,KEGG,"{u'e-': 146, u'H': 22, u'C': 18, u'O': 2}","InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1",1,"[21, 22]",[10.33],C[C@@]12CC(=O)C[C@H]1[C@@H]1CCc3c(ccc(O)c3)[C@H]1CC2,"[-1, 0]"
C15216,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1",1,"[25, 26]",[13.62],COc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](O)[C@H](O)C[C@H]3[C@@H]1CC2,"[-1, 0]"
C15217,KEGG,"{u'e-': 146, u'H': 24, u'C': 19, u'O': 1}","InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3",1,"[23, 24]",[10.23],CCC(C(CC)c1ccc(O)cc1)c1ccc(C)cc1,"[-1, 0]"
C15218,KEGG,"{u'e-': 142, u'H': 8, u'C': 14, u'O': 6}","InChI=1S/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H",3,"[5, 6, 7, 8, 9]","[8.71, 8.12, 7.04, 6.45]",Oc1cc([O-])c(cc1)C(=O)C(=O)c1c([O-])cc(O)cc1,"[-5, -4, -3, -2, -1]"
C15219,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-5-18(15-7-9-16(21)10-8-15)19(6-2)20-13(3)11-17(22)12-14(20)4/h7-12,18-19,21-22H,5-6H2,1-4H3",2,"[24, 25, 26]","[10.65, 10.02]",CCC(C(CC)c1c(C)cc(O)cc1C)c1ccc(O)cc1,"[-2, -1, 0]"
C15220,KEGG,"{u'e-': 74, u'H': 7, u'C': 7, u'O': 1, u'Cl': 1}","InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",1,"[6, 7]",[8.32],Cc1cc(Cl)c(O)cc1,"[-1, 0]"
C15221,KEGG,"{u'e-': 230, u'H': 42, u'C': 26, u'O': 4}","InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3",0,[42],[],CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,[0]
C15222,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H",3,"[7, 8, 9, 10]","[10.38, 9.15, 8.31]",Oc1ccc(cc1)c1c(O)c(=O)c2c(o1)ccc(O)c2,"[-3, -2, -1, 0]"
C15224,KEGG,"{u'e-': 33, u'H': 9, u'C': 4}","InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1",0,[9],[],[CH2]CCC,[0]
C15225,KEGG,{},,0,[0],[],,[0]
C15226,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/ClH.Tl/h1H;/q;+1/p-1,0,[0],[],[Cl-],[-1]
C15227,KEGG,"{u'e-': 24, u'Cr': 1}",InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1,0,[0],[],[Cr],[0]
C15228,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1",1,"[25, 26]",[10.33],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C,"[-1, 0]"
C15229,KEGG,"{u'e-': 64, u'H': 6, u'C': 3, u'S': 2, u'N': 1}","InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2",0,"[6, 7]",[2.01],CN(C)C(=S)[S-],"[-1, 0]"
C15230,KEGG,"{u'e-': 154, u'C': 13, u'H': 21, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3",0,[21],[],CC(C)OP(=O)(OC(C)C)SCc1ccccc1,[0]
C15231,KEGG,{},,0,[0],[],,[0]
C15232,KEGG,"{u'e-': 110, u'H': 6, u'C': 4, u'S': 4, u'N': 2}","InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2",2,"[4, 5, 6, 7, 8]","[12.44, 11.69, 4.66, 3.98]",[S-]C(=S)NCCNC(=S)[S-],"[-4, -3, -2, -1, 0]"
C15233,KEGG,"{u'e-': 46, u'Cd': 1}",InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Cd+2],"[2, 3, 4, 5, 6]"
C15234,KEGG,"{u'e-': 32, u'O': 3, u'N': 1}",InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2,0,[0],[],[O-]N(=O)=O,[-1]
C15235,KEGG,"{u'e-': 18, u'Cl': 1}",InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3,0,[0],[],[Cl-],[-1]
C15236,KEGG,"{u'e-': 144, u'H': 5, u'C': 12, u'O': 2, u'Cl': 3}","InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H",1,"[4, 5]",[9.53],Oc1cc2c(oc3c2cc(Cl)c(Cl)c3Cl)cc1,"[-1, 0]"
C15237,KEGG,"{u'e-': 112, u'H': 7, u'C': 12, u'O': 2, u'Cl': 1}","InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H",1,"[6, 7]",[9.32],Oc1cc2c(oc3c2cc(Cl)cc3)cc1,"[-1, 0]"
C15238,KEGG,"{u'e-': 144, u'H': 5, u'C': 12, u'O': 2, u'Cl': 3}","InChI=1S/C12H5Cl3O2/c13-8-2-1-6-7-3-5(16)4-9(14)11(7)17-12(6)10(8)15/h1-4,16H",1,"[4, 5]",[8.25],Oc1cc2c(oc3c2ccc(Cl)c3Cl)c(Cl)c1,"[-1, 0]"
C15239,KEGG,"{u'e-': 128, u'H': 6, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-9-3-2-7-8-5-6(15)1-4-10(8)16-12(7)11(9)14/h1-5,15H",1,"[5, 6]",[9.47],Oc1cc2c(oc3c2ccc(Cl)c3Cl)cc1,"[-1, 0]"
C15240,KEGG,"{u'e-': 128, u'H': 6, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-8-5-4-7-6-2-1-3-9(15)11(6)16-12(7)10(8)14/h1-5,15H",1,"[5, 6]",[7.95],Oc1cccc2c1oc1c2ccc(Cl)c1Cl,"[-1, 0]"
C15241,KEGG,"{u'e-': 112, u'H': 7, u'C': 12, u'O': 2, u'Cl': 1}","InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H",1,"[6, 7]",[9.35],Oc1cc2c(oc3c2ccc(Cl)c3)cc1,"[-1, 0]"
C15242,KEGG,"{u'e-': 120, u'H': 7, u'C': 12, u'O': 3, u'Cl': 1}","InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H",2,"[5, 6, 7]","[9.52, 7.12]",Oc1cc2c(oc3c2cc(Cl)c(O)c3)cc1,"[-2, -1, 0]"
C15243,KEGG,"{u'e-': 128, u'H': 5, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H",0,"[5, 6]",[6.97],[O-]c1cc2c(cc1Cl)c1c(o2)ccc(Cl)c1,"[-1, 0]"
C15244,KEGG,"{u'e-': 176, u'H': 2, u'C': 12, u'O': 2, u'Cl': 5}","InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H",0,"[2, 3]",[5.59],[O-]c1c(Cl)c2c(cc1Cl)c1c(o2)cc(Cl)c(Cl)c1Cl,"[-1, 0]"
C15245,KEGG,"{u'e-': 128, u'H': 6, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-9-4-3-8-7-2-1-6(15)5-10(7)16-12(8)11(9)14/h1-5,15H",1,"[5, 6]",[9.16],Oc1cc2c(cc1)c1c(o2)c(Cl)c(Cl)cc1,"[-1, 0]"
C15246,KEGG,"{u'e-': 128, u'H': 6, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H",1,"[5, 6]",[8.73],Oc1cccc2c1c1c(o2)c(Cl)c(Cl)cc1,"[-1, 0]"
C15247,KEGG,"{u'e-': 128, u'H': 6, u'C': 12, u'O': 2, u'Cl': 2}","InChI=1S/C12H6Cl2O2/c13-6-1-4-10-7(5-6)11-9(15)3-2-8(14)12(11)16-10/h1-5,15H",1,"[5, 6]",[7.75],Oc1ccc(Cl)c2c1c1c(o2)ccc(Cl)c1,"[-1, 0]"
C15248,KEGG,"{u'e-': 154, u'H': 5, u'C': 12, u'O': 1, u'Cl': 4}","InChI=1S/C12H6Cl4O/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5,17H",0,"[5, 6]",[6.26],[O-]c1c(Cl)cc(cc1Cl)c1c(Cl)ccc(Cl)c1,"[-1, 0]"
C15249,KEGG,"{u'e-': 156, u'C': 13, u'Cl': 2, u'H': 12, u'O': 3, u'N': 1}","InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)",0,"[12, 13, 14, 15]","[4.35, 3.48, 1.43]",CC1(CC1(C)C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-],"[-1, 0, 1, 2]"
C15250,KEGG,"{u'e-': 120, u'C': 8, u'Cl': 2, u'H': 8, u'O': 2, u'N': 2}","InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13)",0,[8],[],CN(O)C(=O)Nc1cc(Cl)c(Cl)cc1,[0]
C15251,KEGG,"{u'e-': 222, u'H': 45, u'C': 27, u'O': 1, u'N': 1}","InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1",1,"[44, 45, 46]","[7.14, 5.15]",CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1]"
C15252,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1",0,[32],[],C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O,[0]
C15253,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1",0,[31],[],CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15254,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1",1,"[27, 28]",[13.62],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCC=C)c4)[C@@H]1C[C@@H](O)[C@@H]2O,"[-1, 0]"
C15255,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1",1,"[23, 24]",[9.78],Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2,"[-1, 0]"
C15256,KEGG,"{u'e-': 226, u'H': 31, u'C': 23, u'O': 6, u'F': 1}","InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1",1,"[30, 31]",[12.61],CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C15257,KEGG,"{u'e-': 150, u'H': 26, u'C': 18, u'O': 2}","InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O,[0]
C15258,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1",0,[28],[],C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O,[0]
C15259,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1",0,[30],[],C[C@@H]1C[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O,[0]
C15260,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C,[0]
C15261,KEGG,"{u'e-': 148, u'H': 24, u'C': 18, u'O': 2}","InChI=1S/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15+,16+,17-,18+/m0/s1",1,"[23, 24]",[10.33],C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CCc3c(ccc(O)c3)[C@H]1CC2,"[-1, 0]"
C15262,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1",0,[28],[],COc1cc2c(cc1)[C@H]1CC[C@]3(C)C[C@@H](C)C[C@H]3[C@@H]1CC2,[0]
C15263,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1",0,[28],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15264,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1",0,[34],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15265,KEGG,"{u'e-': 180, u'H': 32, u'C': 22, u'O': 2}","InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1",0,[32],[],C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C,[0]
C15266,KEGG,"{u'e-': 196, u'H': 34, u'C': 23, u'O': 3}","InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1",0,[34],[],CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15267,KEGG,"{u'e-': 192, u'H': 28, u'C': 22, u'O': 4}","InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1",0,[28],[],COC(=O)/C=C\1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C15268,KEGG,"{u'e-': 126, u'H': 11, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1",0,[11],[],O=N(=O)c1ccc(cc1)[C@@H]1O[C@H]1c1ccccc1,[0]
C15269,KEGG,"{u'e-': 234, u'H': 33, u'C': 24, u'O': 6, u'F': 1}","InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1",2,"[31, 32, 33]","[13.69, 12.57]",C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@]21F,"[-2, -1, 0]"
C15270,KEGG,"{u'e-': 132, u'H': 15, u'C': 11, u'N': 5, u'Cl': 1}","InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H",2,"[13, 14, 15]","[9.24, 7.14]",CC1(C)[NH+]=C(N)NC(=N)N1c1ccc(Cl)cc1,"[-1, 0, 1]"
C15271,KEGG,"{u'e-': 194, u'H': 29, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1",0,[29],[],C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC(=O)[C@]21F,[0]
C15272,KEGG,"{u'e-': 228, u'H': 38, u'C': 25, u'O': 5}","InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1",0,[38],[],CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)[C@H](C[C@H]23)OC(=O)C)C1,[0]
C15273,KEGG,"{u'e-': 188, u'H': 32, u'C': 22, u'O': 3}","InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16-,17-,18-,19-,21-,22-/m0/s1",0,[32],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15274,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24+,27-,28+,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@@]23CO[C@@H]1[C@@H]2C1CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3,[0]
C15275,KEGG,"{u'e-': 226, u'H': 34, u'C': 24, u'O': 6}","InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1",1,"[33, 34]",[12.61],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,"[-1, 0]"
C15276,KEGG,"{u'e-': 166, u'H': 27, u'C': 19, u'O': 2, u'F': 1}","InChI=1S/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1",0,[27],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15277,KEGG,"{u'e-': 162, u'H': 26, u'C': 20, u'O': 2}","InChI=1S/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1",1,"[25, 26]",[10.33],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(O)c4)[C@H]3CC[C@]12C,"[-1, 0]"
C15278,KEGG,"{u'e-': 130, u'H': 18, u'C': 16, u'O': 2}","InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3",2,"[16, 17, 18]","[10.4, 9.79]",CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C15279,KEGG,"{u'e-': 134, u'H': 11, u'C': 12, u'S': 1, u'N': 5}","InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)",1,"[10, 11, 12, 13]","[13.49, 5.99, 1.1]",Nc1nc(SCc2ccccc2)c2[nH]cnc2n1,"[-1, 0, 1, 2]"
C15280,KEGG,"{u'e-': 218, u'H': 36, u'C': 25, u'O': 4}","InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1",0,[36],[],C[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12,[0]
C15281,KEGG,"{u'e-': 168, u'H': 31, u'C': 19, u'O': 2, u'N': 1}","InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1",1,"[30, 31]",[10.5],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2N(=O)=O,"[-1, 0]"
C15282,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h16-19H,3-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1",0,[28],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C,[0]
C15283,KEGG,"{u'e-': 220, u'H': 40, u'C': 26, u'O': 3}","InChI=1S/C26H40O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h17-18,20-23H,3-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1",0,[40],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)C1CCCCC1,[0]
C15284,KEGG,"{u'e-': 210, u'H': 32, u'C': 23, u'O': 5}","InChI=1S/C23H32O5/c1-13(24)27-20-12-16-17-5-6-21(28-14(2)25)23(17,4)10-8-18(16)22(3)9-7-15(26)11-19(20)22/h11,16-18,20-21H,5-10,12H2,1-4H3/t16-,17-,18-,20+,21-,22+,23-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15285,KEGG,"{u'e-': 178, u'H': 34, u'C': 20, u'O': 3}","InChI=1S/C20H34O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[34],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15286,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,15-16,21H,3-10H2,1-2H3/t11-,12-,13-,15-,16-,17-,18+,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O,[0]
C15287,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15288,KEGG,"{u'e-': 162, u'H': 32, u'C': 19, u'O': 2}","InChI=1S/C19H32O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1",0,[32],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15289,KEGG,"{u'e-': 226, u'H': 36, u'C': 25, u'O': 5}","InChI=1S/C25H36O5/c1-5-21(27)29-20-14-19-17-8-7-15-13-16(26)9-11-24(15,3)18(17)10-12-25(19,4)23(20)30-22(28)6-2/h13,17-20,23H,5-12,14H2,1-4H3/t17-,18+,19+,20-,23+,24+,25+/m1/s1",0,[36],[],CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC,[0]
C15290,KEGG,"{u'e-': 226, u'H': 36, u'C': 25, u'O': 5}","InChI=1S/C25H36O5/c1-5-22(27)29-20-14-25(4)15(13-19(20)26)7-8-16-17-9-10-21(30-23(28)6-2)24(17,3)12-11-18(16)25/h13,16-18,20-21H,5-12,14H2,1-4H3/t16-,17-,18-,20+,21-,24-,25-/m0/s1",0,[36],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC,[0]
C15291,KEGG,"{u'e-': 204, u'H': 30, u'C': 21, u'O': 6}","InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1",2,"[28, 29, 30]","[13.79, 12.58]",C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"[-2, -1, 0]"
C15292,KEGG,"{u'e-': 208, u'H': 44, u'C': 26, u'O': 1}","InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(27)16-26(19,5)24(21)13-14-25(22,23)4/h17-19,21-24H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,24+,25-,26+/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15293,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15,17,21H,3-7,9-10H2,1-2H3/t14-,15-,17-,18-,19-/m0/s1",0,[26],[],C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15294,KEGG,"{u'e-': 262, u'H': 51, u'C': 34, u'N': 1}","InChI=1S/C34H51N/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-24-20-32-27(25-12-7-8-13-31(25)35(32)6)21-34(24,5)30(26)18-19-33(28,29)4/h7-8,12-13,22-24,26,28-30H,9-11,14-21H2,1-6H3/t23-,24+,26+,28-,29+,30+,33-,34+/m1/s1",0,[51],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1n5C,[0]
C15295,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1",1,"[23, 24]",[12.97],COc1cc2c(cc1)[C@H]1CC[C@]3(C)[C@@H](O)C(=O)C[C@H]3[C@@H]1CC2,"[-1, 0]"
C15296,KEGG,"{u'e-': 140, u'H': 10, u'C': 14, u'O': 4, u'N': 2}",InChI=1S/C14H10N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H/b2-1+,0,[10],[],O=N(=O)c1ccc(/C=C/c2ccc(cc2)N(=O)=O)cc1,[0]
C15297,KEGG,"{u'e-': 156, u'H': 7, u'C': 12, u'O': 7, u'N': 3}",InChI=1S/C12H7N3O7/c16-13(17)8-2-1-3-10(6-8)22-12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H,0,[7],[],O=N(=O)c1cc(Oc2c(cc(cc2)N(=O)=O)N(=O)=O)ccc1,[0]
C15298,KEGG,"{u'e-': 152, u'H': 30, u'C': 19, u'O': 1}","InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15299,KEGG,"{u'e-': 180, u'H': 32, u'C': 22, u'O': 2}","InChI=1S/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20+,21+,22-/m1/s1",0,[32],[],C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3C(=O)C)[C@H]12,[0]
C15300,KEGG,"{u'e-': 192, u'C': 17, u'Cl': 1, u'H': 17, u'O': 5, u'S': 1}","InChI=1S/C17H17ClO5S/c1-8-5-9(19)6-12(24-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)23-17/h6-8H,5H2,1-4H3",0,[17],[],COc1cc(OC)c(Cl)c2c1C(=O)C1(O2)C(C)CC(=O)C=C1SC,[0]
C15301,KEGG,"{u'e-': 186, u'H': 30, u'C': 22, u'O': 3}","InChI=1S/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,20-,21+,22-/m1/s1",0,[30],[],C[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CCC2=CC1=O)[C@@H]1CC[C@H](C(=O)C)[C@@]1(C)CC3=O,[0]
C15302,KEGG,"{u'e-': 226, u'H': 34, u'C': 24, u'O': 6}","InChI=1S/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24+/m1/s1",1,"[33, 34]",[12.61],C[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)COC(=O)C)[C@@H]3CCC2=CC1=O,"[-1, 0]"
C15303,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8-/t16-,17-,18-,19+,20-,21+/m0/s1",0,[28],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC/C/2=C/CO,[0]
C15304,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18,22H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1",0,[30],[],CC(=O)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1,[0]
C15305,KEGG,"{u'e-': 234, u'H': 31, u'C': 23, u'O': 6, u'Cl': 1}","InChI=1S/C23H31ClO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",2,"[29, 30, 31]","[13.89, 12.59]",CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C,"[-2, -1, 0]"
C15306,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1",0,[28],[],C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15307,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h6,8,11-12,15-18,22H,4-5,7,9-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1",0,[28],[],C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12,[0]
C15308,KEGG,"{u'e-': 152, u'H': 22, u'C': 19, u'O': 2}","InChI=1S/C19H22O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-16,20H,5-8H2,1-2H3/t14-,15+,16+,19+/m1/s1",1,"[21, 22]",[9.78],Cc1cc(O)cc2c1[C@H]1CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]1C=C2,"[-1, 0]"
C15309,KEGG,"{u'e-': 194, u'H': 27, u'C': 21, u'O': 4, u'F': 1}","InChI=1S/C21H27FO4/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(17(25)11-26-20)19(14,2)10-16(24)21(15,18)22/h9,14-16,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",1,"[26, 27]",[13.65],C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]12OCC1=O,"[-1, 0]"
C15310,KEGG,"{u'e-': 210, u'H': 31, u'C': 23, u'O': 4, u'F': 1}","InChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1",0,[31],[],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C15311,KEGG,"{u'e-': 112, u'C': 7, u'Cl': 2, u'H': 13, u'O': 2, u'N': 1}","InChI=1S/C7H13Cl2NO2.ClH/c1-6(7(11)12)10(4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H",0,"[13, 14, 15]","[6.92, 1.47]",CC([NH+](CCCl)CCCl)C(=O)[O-],"[0, 1, 2]"
C15312,KEGG,"{u'e-': 188, u'H': 29, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H29FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-18,25H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m1/s1",1,"[28, 29]",[13.66],CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15313,KEGG,"{u'e-': 198, u'H': 26, u'C': 22, u'O': 5}","InChI=1S/C22H26O5/c1-12(23)26-14-4-5-15-16-8-9-22(3)19(6-7-21(22)27-13(2)24)17(16)11-20(25)18(15)10-14/h4-5,10,16-17,19,21H,6-9,11H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1",0,[26],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)c4c(ccc(OC(=O)C)c4)[C@H]3CC[C@]12C,[0]
C15314,KEGG,"{u'e-': 196, u'H': 32, u'C': 22, u'O': 4}","InChI=1S/C22H32O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20+,21-,22-/m0/s1",0,[32],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15315,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1S/C19H26O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-17,20-21H,3-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1",1,"[25, 26]",[10.44],Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2,"[-1, 0]"
C15316,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1S/C20H34O/c1-13-4-5-14-6-7-15-16-8-9-18(21)19(16,2)11-10-17(15)20(14,3)12-13/h13-18,21H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1",0,[34],[],C[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1,[0]
C15317,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1",1,"[30, 31]",[13.66],C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C,"[-1, 0]"
C15318,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-19-10-8-14(21)12-13(19)6-7-15-16-4-3-5-18(22)20(16,2)11-9-17(15)19/h12,15-18,22H,3-11H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC[C@@H]2O,[0]
C15319,KEGG,"{u'e-': 210, u'H': 29, u'C': 22, u'O': 5, u'F': 1}","InChI=1S/C22H29FO5/c1-12-8-16-14-5-7-21(28,18(27)11-24)20(14,3)10-17(26)22(16,23)19(2)6-4-13(25)9-15(12)19/h4,6,9,12,14,16-17,24,26,28H,5,7-8,10-11H2,1-3H3/t12-,14-,16-,17-,19-,20-,21-,22-/m0/s1",2,"[27, 28, 29]","[13.49, 12.55]",C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12,"[-2, -1, 0]"
C15320,KEGG,"{u'e-': 204, u'H': 31, u'C': 22, u'O': 4, u'F': 1}","InChI=1S/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1",1,"[30, 31]",[12.58],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12,"[-1, 0]"
C15321,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18-,19-,21+,22-/m0/s1",0,[31],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15322,KEGG,"{u'e-': 198, u'H': 32, u'C': 22, u'O': 2, u'F': 2}","InChI=1S/C22H32F2O2/c1-12(25)26-19-7-6-15-14-5-4-13-10-17-18(22(17,23)24)11-21(13,3)16(14)8-9-20(15,19)2/h13-19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)C5(F)F,[0]
C15323,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-16,20H,3-8H2,1-2H3/t14-,15+,16+,19+/m1/s1",1,"[23, 24]",[10.44],Cc1cc(O)cc2c1[C@H]1CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]1CC2,"[-1, 0]"
C15324,KEGG,"{u'e-': 204, u'H': 34, u'C': 23, u'O': 4}","InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1",0,[34],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C,[0]
C15325,KEGG,"{u'e-': 142, u'H': 17, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1",1,"[16, 17, 18]","[8.75, 4.62]",C[C@]12CCc3c4ccc(=O)cc4[nH]cc3[C@@H]1CCC2=O,"[-1, 0, 1]"
C15326,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h11-16,18,21H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16+,18+,19+/m1/s1",0,[30],[],C[C@@H]1C[C@H]2[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C15327,KEGG,"{u'e-': 186, u'H': 27, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H27FO3/c1-11(23)14-4-5-15-13-9-17(22)16-8-12(24)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19H,4-7,9-10H2,1-3H3/t13-,14+,15-,17-,19+,20-,21+/m0/s1",0,[27],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C15328,KEGG,"{u'e-': 238, u'H': 34, u'C': 29, u'O': 3, u'N': 1}","InChI=1S/C29H33NO3.ClH/c1-5-30(6-2)17-18-33-25-13-9-22(10-14-25)29-27-16-15-26(32-4)19-23(27)20-28(29)21-7-11-24(31-3)12-8-21;/h7-16,19H,5-6,17-18,20H2,1-4H3;1H",1,"[33, 34]",[9.31],CC[NH+](CC)CCOc1ccc(cc1)C1=C(Cc2c1ccc(OC)c2)c1ccc(OC)cc1,"[0, 1]"
C15329,KEGG,"{u'e-': 202, u'H': 29, u'C': 22, u'O': 4, u'F': 1}","InChI=1S/C22H29FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1",1,"[28, 29]",[12.58],C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,"[-1, 0]"
C15330,KEGG,"{u'e-': 162, u'H': 31, u'C': 19, u'O': 1, u'F': 1}","InChI=1S/C19H31FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[31],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15331,KEGG,"{u'e-': 198, u'H': 36, u'C': 23, u'O': 3}","InChI=1S/C23H36O3/c1-5-21(25)26-20-7-6-17-16-12-14(2)19-13-15(24)8-10-22(19,3)18(16)9-11-23(17,20)4/h14,16-20H,5-13H2,1-4H3/t14-,16+,17+,18+,19-,20+,22-,23+/m1/s1",0,[36],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15332,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1",0,[28],[],C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C[C@H]1C[C@@H](O)CC[C@]31C,[0]
C15333,KEGG,"{u'e-': 202, u'H': 32, u'C': 23, u'O': 4}","InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3/t15-,16-,17+,19+,21-,22+,23-/m1/s1",0,[32],[],CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC=C(C(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1,[0]
C15334,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15,18,23H,5-6,8-12H2,1-4H3/t13-,14-,15-,18-,20+,21-/m0/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC=C4C(C)(C)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15335,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17,20H,4-11H2,1-2H3/t13-,15+,16-,17-,18+,19-/m0/s1",0,[28],[],C[C@@]12CC(=O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,[0]
C15336,KEGG,"{u'e-': 226, u'H': 52, u'C': 28, u'N': 1}","InChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-/m1/s1",1,"[51, 52]",[10.29],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[NH+](C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C,"[0, 1]"
C15337,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15338,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1",1,"[30, 31]",[13.61],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15339,KEGG,"{u'e-': 174, u'H': 32, u'C': 21, u'O': 2}","InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16+,17+,19+,20+,21+/m1/s1",0,[32],[],C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O,[0]
C15340,KEGG,"{u'e-': 194, u'H': 25, u'C': 21, u'O': 2, u'F': 3}","InChI=1S/C21H25F3O2/c1-20-9-7-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(20)8-10-21(20,25)18(22)19(23)24/h4,6,11,15-17,25H,3,5,7-10H2,1-2H3/t15-,16-,17+,20+,21-/m1/s1",1,"[24, 25]",[12.6],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C(=C(F)F)F)[C@@H]1CC2,"[-1, 0]"
C15341,KEGG,"{u'e-': 134, u'C': 11, u'F': 1, u'H': 13, u'O': 4, u'N': 2}","InChI=1S/C11H13FN2O4/c12-11(6-17-9(13)15,7-18-10(14)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,15)(H2,14,16)",2,"[11, 12, 13]","[11.65, 11.17]",NC(=O)OCC(F)(COC(=O)N)c1ccccc1,"[-2, -1, 0]"
C15342,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17+,19+,20+,21+/m1/s1",0,[30],[],C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC=C21,[0]
C15343,KEGG,"{u'e-': 260, u'H': 25, u'C': 26, u'O': 4, u'N': 7}","InChI=1S/C26H23N7O4.2ClH/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24;;/h1-10,15H,11-14H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35);2*1H",4,"[21, 22, 23, 24, 25]","[12.43, 10.61, 9.78, 9.21]",O=C(Nc1ccc(cc1)C1=[NH+]CCN1)c1cc(c(cc1)C(=O)Nc1ccc(cc1)C1=[NH+]CCN1)N(=O)=O,"[-2, -1, 0, 1, 2]"
C15344,KEGG,"{u'e-': 102, u'H': 14, u'C': 9, u'N': 5}","InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)",1,"[13, 14, 15, 16]","[8.33, 4.19, 2.3]",CCCCN=c1nc[nH+]c2[nH][nH]cc12,"[0, 1, 2, 3]"
C15345,KEGG,"{u'e-': 206, u'H': 38, u'C': 24, u'O': 3}","InChI=1S/C24H38O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-22,25H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,24-/m0/s1",0,[38],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[C@@H]3CCCCO3)[C@@H]1CC[C@@H]2O,[0]
C15346,KEGG,"{u'e-': 206, u'H': 36, u'C': 23, u'O': 4}","InChI=1S/C23H36O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1",0,[36],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C,[0]
C15347,KEGG,"{u'e-': 102, u'H': 10, u'C': 8, u'S': 1, u'N': 4}","InChI=1S/C8H10N4S/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)",1,"[9, 10, 11]","[9.92, 4.66]",CC(C)Sc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C15348,KEGG,"{u'e-': 100, u'H': 8, u'C': 8, u'S': 1, u'N': 4}","InChI=1S/C8H8N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)",1,"[7, 8, 9]","[9.92, 4.66]",C=CCSc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C15349,KEGG,"{u'e-': 176, u'H': 32, u'C': 20, u'O': 3}","InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-17,22-23H,4-11H2,1-3H3/t12-,14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[32],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15350,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-18-15(12-16)6-8-20-19(18)10-11-24(3)14-17(13-21(20)24)28-23(26)5-2/h7,9,12,17,19-21H,4-6,8,10-11,13-14H2,1-3H3/t17-,19-,20-,21+,24-/m1/s1",0,[32],[],CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]2(C)C1,[0]
C15351,KEGG,"{u'e-': 172, u'H': 26, u'C': 19, u'O': 4}","InChI=1S/C19H26O4/c1-18-7-5-12(20)9-11(18)10-15(21)17-13(18)6-8-19(2)14(17)3-4-16(22)23-19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C15352,KEGG,"{u'e-': 232, u'H': 26, u'C': 20, u'O': 2, u'Br': 2}","InChI=1S/C20H26Br2O2/c1-19-7-5-11(23)9-16(19)13(18(21)22)10-12-14-3-4-17(24)20(14,2)8-6-15(12)19/h9,12,14-15,17,24H,3-8,10H2,1-2H3/t12-,14-,15-,17-,19+,20-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15353,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",0,[28],[],C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15354,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,[0]
C15355,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18-,19-,20+,21-/m1/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C15356,KEGG,"{u'e-': 162, u'H': 34, u'C': 19, u'O': 1, u'N': 1}","InChI=1S/C19H33NO/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20)19(14,2)11-15(21)17(13)18/h12-17,21H,3-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1",1,"[33, 34]",[9.89],C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[NH3+],"[0, 1]"
C15357,KEGG,"{u'e-': 212, u'H': 42, u'C': 27, u'O': 1}","InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25?,26+,27-/m1/s1",0,[42],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)[C@@]1(C)CCC=CC1=CC3=O,[0]
C15358,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 2, u'Cl': 1}","InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1",0,[29],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15359,KEGG,"{u'e-': 262, u'H': 30, u'C': 23, u'O': 3, u'Br': 2}","InChI=1S/C23H30Br2O3/c1-4-20(27)28-19-6-5-16-14-12-15(21(24)25)18-11-13(26)7-9-22(18,2)17(14)8-10-23(16,19)3/h11,14,16-17,19H,4-10,12H2,1-3H3/t14-,16-,17-,19-,22+,23-/m0/s1",0,[30],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15360,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3.ClH/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12;/h3-10,15-16,18H,17H2,1-2H3;1H",2,"[18, 19, 20]","[13.8, 9.1]",COc1ccc(cc1)C([NH3+])C(O)c1ccc(OC)cc1,"[-1, 0, 1]"
C15361,KEGG,"{u'e-': 202, u'H': 27, u'C': 21, u'O': 5, u'F': 1}","InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1",2,"[25, 26, 27]","[13.61, 11.83]",CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-2, -1, 0]"
C15362,KEGG,"{u'e-': 168, u'H': 20, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1",0,"[20, 21]",[6.81],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc([O-])c4N(=O)=O)[C@@H]1CCC2=O,"[-1, 0]"
C15363,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21+/m0/s1",0,[30],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,[0]
C15364,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19-,20+,21-/m1/s1",0,[30],[],CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15365,KEGG,"{u'e-': 188, u'H': 30, u'C': 21, u'O': 4}","InChI=1S/C21H30O4/c1-20-7-5-13(23)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(24)19(21)18(25)11-22/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,17-,19-,20+,21+/m1/s1",1,"[29, 30]",[13.81],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO,"[-1, 0]"
C15366,KEGG,"{u'e-': 160, u'H': 21, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H21NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3,5,8,13-15,20,22H,2,4,6-7,9H2,1H3/b19-16+/t13-,14-,15+,18+/m1/s1",2,"[19, 20, 21]","[10.7, 9.83]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1C/C(=N\O)/C2=O,"[-2, -1, 0]"
C15367,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,14-18,21H,5-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-/m0/s1",0,[32],[],CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CC=C2C1,[0]
C15368,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1",1,"[33, 34]",[13.4],C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,"[-1, 0]"
C15369,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17,19,26H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21+,22+/m1/s1",1,"[30, 31]",[13.66],C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@]21F,"[-1, 0]"
C15370,KEGG,"{u'e-': 202, u'H': 31, u'C': 26, u'O': 1, u'N': 1}","InChI=1S/C26H31NO/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17-13-16-5-3-4-6-23(16)27-24(17)26/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/t19-,20+,21-,22-,25-,26-/m0/s1",0,"[31, 32]",[4.83],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1Cc1cc3ccccc3nc21,"[0, 1]"
C15371,KEGG,"{u'e-': 206, u'H': 27, u'C': 20, u'O': 3, u'Br': 1}","InChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1",0,[27],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C,[0]
C15372,KEGG,"{u'e-': 210, u'H': 32, u'C': 23, u'O': 5}","InChI=1S/C23H32O5/c1-13(24)27-19-12-23(4)18(7-8-20(23)28-14(2)25)17-6-5-15-11-16(26)9-10-22(15,3)21(17)19/h11,17-21H,5-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1",0,[32],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(=O)C,[0]
C15373,KEGG,"{u'e-': 184, u'H': 36, u'C': 22, u'O': 2}","InChI=1S/C22H36O2/c1-4-20(23)24-19-11-10-17-16-9-8-15-7-5-6-13-21(15,2)18(16)12-14-22(17,19)3/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22+/m1/s1",0,[36],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15374,KEGG,"{u'e-': 196, u'H': 34, u'C': 23, u'O': 3}","InChI=1S/C23H34O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h13-14,17-19,21H,5-12H2,1-4H3/t14-,17+,18+,19+,21+,22+,23+/m1/s1",0,[34],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15375,KEGG,"{u'e-': 214, u'H': 37, u'C': 24, u'O': 4}","InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1",0,"[37, 38]",[4.61],C[C@H](CCC(=O)[O-])[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C15376,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1",0,[34],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15377,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15378,KEGG,"{u'e-': 208, u'H': 44, u'C': 26, u'O': 1}","InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h16-18,20-24,27H,6-15H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15379,KEGG,"{u'e-': 276, u'H': 52, u'C': 32, u'O': 4}","InChI=1S/C32H52O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-28H,10-18H2,1-9H3/t20-,22-,25+,26+,27+,28-,30+,31+,32-/m1/s1",0,[52],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]1CC3=O,[0]
C15380,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 4, u'F': 1}","InChI=1S/C21H29FO4/c1-11(23)18-16(25)9-15-14-5-4-12-8-13(24)6-7-20(12,3)21(14,22)17(26)10-19(15,18)2/h8,14-18,25-26H,4-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1",1,"[28, 29]",[13.62],CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15381,KEGG,"{u'e-': 196, u'H': 28, u'C': 21, u'O': 3, u'F': 2}","InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17+,18+,19-,20+,21+/m1/s1",1,"[27, 28]",[13.61],CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15382,KEGG,"{u'e-': 222, u'H': 30, u'C': 24, u'O': 6}","InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22+,23+,24+/m1/s1",0,[30],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)C)c4c(ccc(OC(=O)C)c4)[C@H]3CC[C@]12C,[0]
C15383,KEGG,"{u'e-': 106, u'H': 9, u'C': 9, u'O': 1, u'N': 5}","InChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)",2,"[7, 8, 9, 10]","[10.58, 8.2, 1.31]",NC(=O)Nc1n[nH]c(n1)c1ccccc1,"[-2, -1, 0, 1]"
C15384,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18+,19+,20+,21-/m1/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C15385,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-17-10-12(19)9-11(17)3-4-13-14(17)7-8-18(2)15(13)5-6-16(20)21-18/h9,13-15H,3-8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1",0,[24],[],C[C@]12CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,[0]
C15386,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2,[0]
C15387,KEGG,"{u'e-': 176, u'H': 21, u'C': 19, u'O': 4, u'F': 1}","InChI=1S/C19H21FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-14H,3-6,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1",0,[21],[],C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2,[0]
C15388,KEGG,"{u'e-': 170, u'H': 28, u'C': 21, u'O': 2}","InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",0,[28],[],COc1cc2c(cc1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C=C)[C@@H]1CC2,[0]
C15389,KEGG,"{u'e-': 140, u'H': 18, u'C': 16, u'N': 4}","InChI=1S/C16H16N4.2ClH/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;;/h1-10H,(H3,17,18)(H3,19,20);2*1H/b2-1+;;",2,"[16, 17, 18]","[11.84, 11.24]",NC(=[NH2+])c1ccc(/C=C/c2ccc(cc2)C(=[NH2+])N)cc1,"[0, 1, 2]"
C15390,KEGG,"{u'e-': 196, u'H': 26, u'C': 19, u'S': 2, u'O': 3}","InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1",0,[26],[],C[C@]12[C@@H]3CC(=O)C[C@@]1(CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12)SS3,[0]
C15391,KEGG,"{u'e-': 184, u'H': 34, u'C': 21, u'O': 3}","InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C15392,KEGG,"{u'e-': 146, u'H': 11, u'C': 14, u'Cl': 3}","InChI=1S/C14H11Cl3/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13-14H",0,[11],[],ClC(Cl)C(c1ccccc1)c1ccc(Cl)cc1,[0]
C15393,KEGG,"{u'e-': 114, u'H': 11, u'C': 13, u'O': 1, u'Cl': 1}","InChI=1S/C13H11ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H",1,"[10, 11]",[13.54],OC(c1ccccc1)c1ccccc1Cl,"[-1, 0]"
C15394,KEGG,"{u'e-': 156, u'C': 15, u'F': 3, u'H': 8, u'O': 3, u'N': 1}","InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21)",0,[8],[],FC(F)(F)C(=O)Nc1cc2c(oc(=O)c3ccccc23)cc1,[0]
C15395,KEGG,"{u'e-': 158, u'H': 28, u'C': 19, u'O': 2}","InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1",0,[28],[],CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CCC1=O,[0]
C15396,KEGG,"{u'e-': 168, u'H': 29, u'C': 19, u'O': 1, u'Cl': 1}","InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1",0,[29],[],C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15397,KEGG,"{u'e-': 116, u'C': 8, u'Cl': 1, u'H': 7, u'N': 4, u'S': 1}","InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13)",1,"[6, 7, 8]","[9.91, 4.64]",ClC(=C)CSc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C15398,KEGG,"{u'e-': 206, u'H': 46, u'C': 24, u'O': 2}","InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3",2,"[44, 45, 46]","[13.84, 13.16]",CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC,"[-2, -1, 0]"
C15399,KEGG,"{u'e-': 170, u'H': 34, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1",0,[34],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[0]
C15400,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 3, u'Cl': 1}","InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1",1,"[28, 29]",[13.79],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C,"[-1, 0]"
C15401,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1",0,[32],[],CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O,[0]
C15402,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1",0,[30],[],C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,[0]
C15403,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1",1,"[33, 34]",[12.69],CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,"[-1, 0]"
C15404,KEGG,"{u'e-': 212, u'H': 34, u'C': 23, u'O': 5}","InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1",1,"[33, 34]",[12.68],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1,"[-1, 0]"
C15405,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1",0,[32],[],COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15406,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1",0,[24],[],C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,[0]
C15407,KEGG,"{u'e-': 188, u'H': 27, u'C': 20, u'O': 3, u'Cl': 1}","InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1",0,[27],[],C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C,[0]
C15408,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1",0,[31],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15409,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1",0,[30],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15410,KEGG,"{u'e-': 130, u'H': 12, u'C': 14, u'Cl': 2}","InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3",0,[12],[],CC(c1ccc(Cl)cc1)c1ccccc1Cl,[0]
C15411,KEGG,"{u'e-': 122, u'H': 15, u'C': 14, u'N': 1, u'Cl': 1}","InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H",1,"[14, 15]",[8.63],[NH3+]C(C(Cl)c1ccccc1)c1ccccc1,"[0, 1]"
C15412,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1",0,[30],[],CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O,[0]
C15413,KEGG,"{u'e-': 182, u'H': 34, u'C': 22, u'O': 2}","InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1",0,[34],[],C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15414,KEGG,"{u'e-': 188, u'H': 29, u'C': 21, u'O': 3, u'F': 1}","InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1",0,[29],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15415,KEGG,"{u'e-': 92, u'H': 6, u'C': 7, u'S': 1, u'N': 4}","InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)",1,"[5, 6]",[7.49],S=c1[nH]nnn1c1ccccc1,"[-1, 0]"
C15416,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C15417,KEGG,"{u'e-': 198, u'H': 36, u'C': 23, u'O': 3}","InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1",0,[36],[],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC[C@H]23)C1,[0]
C15418,KEGG,"{u'e-': 110, u'H': 13, u'C': 10, u'O': 2, u'N': 3}","InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15)",1,"[12, 13, 14]","[10.6, 2.25]",CC(NC(=O)C(=O)NN)c1ccccc1,"[-1, 0, 1]"
C15419,KEGG,"{u'e-': 86, u'H': 9, u'C': 10, u'O': 2}","InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1",0,"[9, 10]",[4.54],[O-]C(=O)[C@@H]1C[C@H]1c1ccccc1,"[-1, 0]"
C15420,KEGG,"{u'e-': 166, u'H': 32, u'C': 21, u'O': 1}","InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15421,KEGG,"{u'e-': 182, u'H': 34, u'C': 22, u'O': 2}","InChI=1S/C22H34O2/c1-14-5-6-16-7-8-17-18-9-10-20(24-15(2)23)21(18,3)12-11-19(17)22(16,4)13-14/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+/m1/s1",0,[34],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C,[0]
C15422,KEGG,"{u'e-': 214, u'H': 40, u'C': 25, u'O': 3}","InChI=1S/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,23+,24+,25+/m1/s1",0,[40],[],C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O[C@H]5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O,[0]
C15423,KEGG,"{u'e-': 204, u'H': 34, u'C': 23, u'O': 4}","InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1",0,[34],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C,[0]
C15424,KEGG,"{u'e-': 188, u'H': 23, u'C': 18, u'O': 5, u'P': 1}","InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1",0,"[23, 24, 25]","[6.75, 1.79]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OP(=O)([O-])[O-])c4)[C@@H]1CC[C@@H]2O,"[-2, -1, 0]"
C15425,KEGG,"{u'e-': 232, u'H': 33, u'C': 25, u'O': 6}","InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1",0,"[33, 34]",[3.74],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-],"[-1, 0]"
C15426,KEGG,"{u'e-': 62, u'H': 11, u'C': 6, u'O': 2}","InChI=1S/C6H10O2.2Hg.2HI/c1-5-3-8-6(2)4-7-5;;;;/h5-6H,1-4H2;;;2*1H/q;2*+1;;/p-2",0,[11],[],CC1COC([CH2+])CO1,[1]
C15427,KEGG,"{u'e-': 146, u'C': 14, u'Cl': 2, u'H': 14, u'O': 1, u'N': 1}","InChI=1S/C14H13Cl2NO/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,18H,17H2",2,"[12, 13, 14]","[13.74, 9.02]",[NH3+]C(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-1, 0, 1]"
C15428,KEGG,"{u'e-': 518, u'H': 78, u'C': 48, u'O': 19}","InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38?,39+,40-,41?,42+,44+,45+,46-,47-,48+/m1/s1",6,"[72, 73, 74, 75, 76, 77, 78]","[13.95, 13.44, 13.02, 12.58, 12.2, 11.75]",C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C15429,KEGG,"{u'e-': 246, u'H': 31, u'C': 25, u'O': 8}","InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,22+,23-,24-,25-/m0/s1",1,"[30, 31, 32]","[12.6, 3.66]",C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],"[-2, -1, 0]"
C15430,KEGG,"{u'e-': 184, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/b21-18+/t15-,16-,17+,20+/m1/s1",1,"[23, 24, 25, 26]","[10.33, 3.99, 2.69]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4)[C@@H]1CC/C/2=N\OCC(=O)[O-],"[-2, -1, 0, 1]"
C15431,KEGG,"{u'e-': 166, u'H': 32, u'C': 21, u'O': 1}","InChI=1S/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h1,15-18,22H,5-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1",0,[32],[],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@]2(O)C#C,[0]
C15432,KEGG,"{u'e-': 218, u'H': 31, u'C': 23, u'O': 5, u'F': 1}","InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1",1,"[30, 31]",[13.65],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)C,"[-1, 0]"
C15433,KEGG,"{u'e-': 150, u'H': 9, u'C': 17, u'O': 4, u'N': 1}",InChI=1S/C17H9NO4/c19-15-7-8-16(20)18(15)10-5-6-12-11-3-1-2-4-13(11)17(21)22-14(12)9-10/h1-9H,0,[9],[],O=C1C=CC(=O)N1c1cc2c(cc1)c1ccccc1c(=O)o2,[0]
C15434,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1",0,[30],[],C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](O)[C@@]12C,[0]
C15435,KEGG,"{u'e-': 73, u'H': 13, u'C': 10}","InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;",0,[13],[],[CH2]C(C)(C)c1ccccc1,[0]
C15436,KEGG,"{u'e-': 186, u'H': 48, u'C': 22, u'N': 1}","InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1",0,[48],[],CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,[1]
C15437,KEGG,"{u'e-': 168, u'H': 24, u'C': 24}","InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2",0,[24],[],C1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1,[0]
C15438,KEGG,"{u'e-': 198, u'H': 30, u'C': 20, u'O': 6}","InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3",0,[30],[],CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,[0]
C15439,KEGG,"{u'e-': 150, u'H': 14, u'C': 12, u'O': 6, u'P': 1}","InChI=1S/C12H15O6P/c1-10(2)12(13)16-8-9-17-19(14,15)18-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)",0,"[14, 15]",[1.38],CC(=C)C(=O)OCCOP(=O)([O-])Oc1ccccc1,"[-1, 0]"
C15440,KEGG,"{u'e-': 222, u'H': 30, u'C': 24, u'O': 6}","InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22-,23+,24+/m1/s1",0,[30],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)C)c4c(ccc(OC(=O)C)c4)[C@H]3CC[C@]12C,[0]
C15441,KEGG,"{u'e-': 362, u'H': 76, u'C': 45, u'O': 2}","InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",0,[76],[],CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C,[0]
C15442,KEGG,"{u'e-': 160, u'H': 30, u'C': 19, u'O': 2}","InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1",0,[30],[],C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,[0]
C15443,KEGG,"{u'e-': 178, u'H': 28, u'C': 21, u'O': 3}","InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1",1,"[27, 28]",[13.62],C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCC=C)c4)[C@@H]1C[C@H](O)[C@@H]2O,"[-1, 0]"
C15444,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 3, u'F': 1}","InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14+,15+,16+,17+,18+,19+,20+/m1/s1",1,"[30, 31]",[13.61],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,"[-1, 0]"
C15445,KEGG,"{u'e-': 254, u'H': 49, u'C': 33, u'N': 1}","InChI=1S/C33H49N/c1-21(2)9-8-10-22(3)27-15-16-28-25-14-13-23-19-31-26(24-11-6-7-12-30(24)34-31)20-33(23,5)29(25)17-18-32(27,28)4/h6-7,11-12,21-23,25,27-29,34H,8-10,13-20H2,1-5H3/t22-,23+,25+,27-,28+,29+,32-,33+/m1/s1",0,[49],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1[nH]5,[0]
C15446,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18+,19-,21+,22-/m0/s1",0,[31],[],CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15447,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 3, u'F': 1}","InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1",0,[31],[],CCC(=O)O[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15448,KEGG,{},,0,[0],[],,[0]
C15449,KEGG,"{u'e-': 112, u'H': 16, u'C': 16}","InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1",0,[16],[],C1C[C@H]([C@@H]1c1ccccc1)c1ccccc1,[0]
C15450,KEGG,"{u'e-': 186, u'H': 33, u'C': 20, u'O': 4}","InChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1",0,"[33, 34]",[4.36],CCCCCC/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-],"[-1, 0]"
C15451,KEGG,"{u'e-': 174, u'H': 22, u'C': 16, u'O': 7}","InChI=1S/C16H22O7/c1-8(2)9-4-3-5-10(18)11(6-9)22-16-15(21)14(20)13(19)12(7-17)23-16/h3-6,8,12-17,19-21H,7H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1",2,"[20, 21, 22]","[13.2, 12.2]",CC(C)c1cccc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-2, -1, 0]"
C15452,KEGG,"{u'e-': 112, u'H': 14, u'C': 14, u'N': 2}","InChI=1S/C14H14N2.2ClH/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;;/h1-10H,15-16H2;2*1H/b2-1+;;",0,"[14, 15, 16]","[4.58, 3.83]",Nc1ccc(/C=C/c2ccc(N)cc2)cc1,"[0, 1, 2]"
C15453,KEGG,"{u'e-': 160, u'H': 21, u'C': 19, u'O': 3}","InChI=1S/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m0/s1",0,"[21, 22]",[4.44],CC[C@H]1c2c(CC[C@@]1(C)C(=O)[O-])c1ccc(OC)cc1cc2,"[-1, 0]"
C15454,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1S/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m1/s1",1,"[23, 24]",[10.23],CC[C@@H]([C@@H](CC)c1ccc(OC)cc1)c1ccc(O)cc1,"[-1, 0]"
C15455,KEGG,"{u'e-': 42, u'Mo': 1}",InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1,0,[0],[],[Mo],[0]
C15456,KEGG,"{u'e-': 170, u'H': 24, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)23-19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1",0,[24],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2,[0]
C15457,KEGG,"{u'e-': 142, u'H': 13, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H13NO4/c1-19-13-8-4-11(5-9-13)15-14(20-15)10-2-6-12(7-3-10)16(17)18/h2-9,14-15H,1H3/t14-,15-/m0/s1",0,[13],[],COc1ccc(cc1)[C@@H]1O[C@H]1c1ccc(cc1)N(=O)=O,[0]
C15458,KEGG,"{u'e-': 178, u'H': 23, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H23NO2/c1-3-22(24,18-12-14-19(25-2)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-23-20/h4-16,21,24H,3H2,1-2H3/t21-,22+/m0/s1",1,"[22, 23, 24]","[13.57, 4.27]",CC[C@](O)([C@@H](c1ccccc1)c1ccccn1)c1ccc(OC)cc1,"[-1, 0, 1]"
C15459,KEGG,"{u'e-': 180, u'H': 28, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-19-10-12(11-21)17(22)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)24-20/h11,13-16,21H,3-10H2,1-2H3/b12-11-/t13-,14+,15-,16-,19-,20-/m0/s1",1,"[27, 28]",[8.94],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=C(C[C@]34C)C=O)O)[C@@H]1CCC(=O)O2,"[-1, 0]"
C15460,KEGG,"{u'e-': 166, u'H': 30, u'C': 20, u'O': 2}","InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,13,15,17,22H,4-6,8-12H2,1-3H3/t13-,15+,17-,18-,19-,20-/m0/s1",0,[30],[],C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C,[0]
C15461,KEGG,"{u'e-': 242, u'H': 32, u'C': 27, u'O': 6}","InChI=1S/C27H32O6/c1-14(28)17-5-6-18-24(17,3)9-8-19-25(4)10-7-16(32-15(2)29)13-26(25)11-12-27(18,19)21-20(26)22(30)33-23(21)31/h8,11-12,16-18,20-21H,5-7,9-10,13H2,1-4H3",0,[32],[],CC(=O)OC1CCC2(C)C3=CCC4(C)C(CCC4C43C=CC2(C1)C1C4C(=O)OC1=O)C(=O)C,[0]
C15462,KEGG,"{u'e-': 140, u'H': 19, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H19NO3/c1-19-12-3-4-13-10(8-12)6-7-16-9-11(15(17)18)2-5-14(13)16/h3-4,8,11,14H,2,5-7,9H2,1H3,(H,17,18)/t11-,14+/m1/s1",1,"[18, 19, 20]","[8.89, 3.29]",COc1cc2c(cc1)[C@@H]1CC[C@H](C[NH+]1CC2)C(=O)[O-],"[-1, 0, 1]"
C15463,KEGG,"{u'e-': 146, u'H': 21, u'C': 18, u'O': 1, u'F': 1}","InChI=1S/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m0/s1",1,"[20, 21]",[10.23],CC[C@@H]([C@@H](CC)c1ccc(F)cc1)c1ccc(O)cc1,"[-1, 0]"
C15464,KEGG,"{u'e-': 140, u'H': 30, u'C': 17, u'O': 1}","InChI=1S/C17H30O/c1-16(18)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-17/h10,14,17H,2-9,11-13,15H2,1H3",0,[30],[],CC(=O)CCCCCCCCCCC1CCC=C1,[0]
C15465,KEGG,"{u'e-': 156, u'H': 30, u'C': 17, u'O': 3}","InChI=1S/C17H30O3/c1-19-16(18)11-9-7-5-3-2-4-6-8-10-14-12-13-15-17(14)20-15/h14-15,17H,2-13H2,1H3",0,[30],[],COC(=O)CCCCCCCCCCC1CCC2OC12,[0]
C15466,KEGG,"{u'e-': 160, u'H': 10, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H11NO5/c19-15(7-8-16(20)21)18-10-5-6-12-11-3-1-2-4-13(11)17(22)23-14(12)9-10/h1-9H,(H,18,19)(H,20,21)/b8-7-",0,"[10, 11]",[4.74],[O-]C(=O)C=CC(=O)Nc1cc2c(cc1)c1ccccc1c(=O)o2,"[-1, 0]"
C15467,KEGG,"{u'e-': 186, u'H': 30, u'C': 22, u'O': 3}","InChI=1S/C22H30O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h6,10,13-17,23H,3-5,7-9,11-12H2,1-2H3/t13?,14-,15-,16-,17+,19-,20+,21+,22?/m0/s1",0,[30],[],C[C@]12CCC3CC13[C@H](O)C[C@H]1[C@@H]3CC[C@]4(OC(=O)C=C4)[C@@]3(C)CC[C@H]21,[0]
C15468,KEGG,"{u'e-': 172, u'H': 30, u'C': 21, u'O': 2}","InChI=1S/C21H30O2/c1-4-20(23)10-7-15-14-11-17(22)21-12-13(21)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3/t13?,14-,15-,16-,17+,18-,19+,20-,21?/m0/s1",0,[30],[],C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C45CC4CC[C@]35C)[C@@H]1CC[C@@]2(O)C#C,[0]
C15469,KEGG,{},,0,[0],[],,[0]
C15470,KEGG,{},,0,[0],[],,[0]
C15471,KEGG,"{u'e-': 83, u'Bi': 1}",InChI=1S/Bi.3H,0,[0],[],[Bi],[0]
C15472,KEGG,"{u'e-': 36, u'H': 4, u'Ge': 1}",InChI=1S/GeH4/h1H4,0,[4],[],[GeH4],[0]
C15473,KEGG,"{u'e-': 3, u'Li': 1}",InChI=1S/Li.H,0,[0],[],[Li],[0]
C15474,KEGG,"{u'e-': 64, u'H': 6, u'C': 7, u'O': 2}","InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",1,"[5, 6]",[11.26],Oc1cccccc1=O,"[-1, 0]"
C15475,KEGG,"{u'e-': 96, u'H': 12, u'C': 10, u'O': 3}","InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3",2,"[10, 11, 12]","[11.87, 7.89]",CC(C)C(=O)c1cc(O)c(O)cc1,"[-2, -1, 0]"
C15476,KEGG,"{u'e-': 94, u'H': 16, u'C': 12, u'N': 1}","InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1",1,"[15, 16]",[9.06],C[C@H](Cc1ccccc1)[NH2+]CC#C,"[0, 1]"
C15477,KEGG,"{u'e-': 120, u'H': 20, u'C': 12, u'O': 1, u'N': 3}","InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)/b13-10+",2,"[18, 19, 20]","[10.86, 8.22]",CCCN(CCC)C=[NH+]c1cccc(=O)[nH]1,"[-1, 0, 1]"
C15478,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[13.04, 11.73, 8.23]",C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@H]1O,"[-2, -1, 0, 1]"
C15479,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6?/m1/s1",3,"[11, 12, 13, 14]","[13.04, 11.73, 8.23]",C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C15480,KEGG,"{u'e-': 110, u'H': 15, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[13.05, 11.72, 5.85, 1.6]",C[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C15481,KEGG,"{u'e-': 110, u'H': 15, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1",2,"[13, 14, 15, 16, 17]","[13.05, 11.72, 5.85, 1.6]",C[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C15482,KEGG,"{u'e-': 762, u'C': 66, u'H': 102, u'O': 16, u'N': 17, u'S': 1}","InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1",0,"[102, 103, 104, 105, 106, 107, 108, 109, 110]","[4.7, 4.3, 4.03, 3.79, 3.56, 3.32, 3.04, 2.63]",CC[C@H](C)[C@H]([NH3+])C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=[NH+][C@H](CCC(=O)[O-])C(=[NH+][C@@H]([C@@H](C)CC)C(=[NH+][C@H]1CCCCNC(=O)[C@H](CC(=O)N)N=C([O-])[C@@H](CC(=O)[O-])[NH+]=C([O-])[C@H](Cc2c[nH]cn2)[NH+]=C([O-])[C@@H](Cc2ccccc2)[NH+]=C([O-])[C@@H]([NH+]=C([O-])[C@@H](CCC[NH3+])[NH+]=C1[O-])[C@@H](C)CC)[O-])[O-])[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C15483,KEGG,{},,0,[0],[],,[0]
C15484,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1",0,[34],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15485,KEGG,"{u'e-': 162, u'H': 19, u'C': 12, u'O': 7, u'N': 2}","InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1",2,"[17, 18, 19, 20, 21, 22]","[10.42, 7.99, 3.64, 1.75, 1.05]",O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C15486,KEGG,"{u'e-': 160, u'H': 17, u'C': 12, u'O': 7, u'N': 2}","InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1",2,"[15, 16, 17, 18, 19, 20]","[10.16, 7.34, 3.05, 1.73, 1.01]",[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CCC(=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C15487,KEGG,{},,0,[0],[],,[0]
C15488,KEGG,"{u'e-': 32, u'H': 3, u'C': 2, u'O': 1, u'F': 1}","InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2",1,"[2, 3]",[13.67],FCC=O,"[-1, 0]"
C15489,KEGG,"{u'e-': 482, u'C': 31, u'H': 39, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15492,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+",0,[32],[],CC(CCO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C15493,KEGG,"{u'e-': 164, u'H': 27, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+",0,"[27, 28]",[5.0],C/C(=C/C=C/C(=CC(=O)[O-])C)/C=C/C1=C(C)CCCC1(C)C,"[-1, 0]"
C15494,KEGG,"{u'e-': 176, u'H': 30, u'C': 19, u'O': 4}","InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3",0,[30],[],CCCCCCCCCC=C1C(C)C(=O)C(=C(OC)C1=O)OC,[0]
C15495,KEGG,"{u'e-': 178, u'H': 32, u'C': 19, u'O': 4}","InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3",2,"[30, 31, 32]","[12.39, 10.59]",CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O,"[-2, -1, 0]"
C15496,KEGG,{},,0,[0],[],,[0]
C15497,KEGG,"{u'e-': 136, u'H': 16, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1",3,"[13, 14, 15, 16, 17]","[13.94, 12.67, 11.94, 4.59]",NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C15498,KEGG,{},,0,[0],[],,[0]
C15499,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",1,"[7, 8]",[8.51],CC(=CC(=O)C)O,"[-1, 0]"
C15500,KEGG,"{u'e-': 170, u'H': 19, u'C': 12, u'O': 8, u'N': 2}","InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1",2,"[17, 18, 19, 20, 21, 22, 23]","[13.95, 9.79, 6.1, 3.64, 2.9, 1.11]",O[C@@H](C[NH+]1CC[C@H]1C(=O)[O-])[C@H]([NH2+]CC[C@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C15501,KEGG,"{u'e-': 178, u'H': 18, u'C': 12, u'O': 9, u'N': 2}","InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1",2,"[16, 17, 18, 19, 20, 21, 22]","[13.83, 9.79, 4.88, 3.38, 2.66, 1.04]",O[C@@H](CN1C[C@H](O)[C@H]1C(=O)[O-])[C@H]([NH2+]CC[C@H](O)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C15502,KEGG,"{u'e-': 170, u'H': 18, u'C': 12, u'O': 8, u'N': 2}","InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1",1,"[17, 18, 19, 20, 21, 22]","[10.34, 5.29, 3.47, 2.78, 1.13]",O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C15503,KEGG,"{u'e-': 112, u'H': 10, u'C': 9, u'O': 5, u'N': 1}","InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1",1,"[9, 10, 11]","[9.5, 3.6]",ON(O)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0]"
C15504,KEGG,"{u'e-': 166, u'H': 12, u'C': 16, u'O': 7}","InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)",3,"[9, 10, 11, 12, 13]","[8.51, 7.83, 7.01, 2.79]",COc1cc(O)cc(C(=O)[O-])c1C(=O)c1c(O)cc(C)cc1[O-],"[-5, -4, -3, -2, -1]"
C15505,KEGG,"{u'e-': 114, u'H': 1, u'C': 6, u'O': 1, u'Cl': 4}","InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H",0,"[1, 2]",[5.25],[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl,"[-1, 0]"
C15506,KEGG,{},,0,[0],[],,[0]
C15507,KEGG,{},,0,[0],[],,[0]
C15508,KEGG,"{u'e-': 32, u'H': 6, u'C': 3, u'O': 1}","InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",0,[6],[],CC1CO1,[0]
C15509,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1",3,"[17, 18, 19, 20]","[12.19, 9.62, 8.99]",CC(=CCc1cc2c(OC[C@]3(O)[C@H]2Oc2c3ccc(O)c2)cc1O)C,"[-3, -2, -1, 0]"
C15510,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1",3,"[17, 18, 19, 20]","[12.19, 9.62, 9.0]",CC(=CCc1c(O)ccc2c1OC[C@]1(O)[C@H]2Oc2c1ccc(O)c2)C,"[-3, -2, -1, 0]"
C15511,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1",2,"[16, 17, 18]","[12.16, 9.4]",CC(=C)[C@@H]1Cc2cc3c(OC[C@]4(O)[C@H]3Oc3c4ccc(O)c3)cc2O1,"[-2, -1, 0]"
C15512,KEGG,"{u'e-': 72, u'H': 10, u'C': 9, u'O': 1}","InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",0,[10],[],CC(=O)Cc1ccccc1,[0]
C15513,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",0,[10],[],CC(=O)OCc1ccccc1,[0]
C15514,KEGG,"{u'e-': 150, u'H': 19, u'C': 15, u'O': 5}","InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1",1,"[18, 19, 20]","[13.31, 4.6]",CC(=CC(=O)[O-])C=C[C@@]1(O)C(=CC(=O)C[C@]1(C)CO)C,"[-2, -1, 0]"
C15515,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1",0,"[39, 40]",[4.79],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15516,KEGG,"{u'e-': 280, u'C': 26, u'H': 44, u'O': 7, u'N': 1, u'S': 1}","InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1",1,"[43, 44, 45, 46]","[13.62, 6.12, 4.06]",C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0, 1]"
C15517,KEGG,"{u'e-': 216, u'H': 44, u'C': 26, u'O': 2}","InChI=1S/C26H44O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h17-24,27-28H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1",0,[44],[],C[C@H](CCC(=C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15518,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1",0,[46],[],CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15519,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1",0,[46],[],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15520,KEGG,"{u'e-': 232, u'H': 46, u'C': 27, u'O': 3}","InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1",0,[46],[],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15521,KEGG,{},,0,[0],[],,[0]
C15522,KEGG,"{u'e-': 136, u'H': 15, u'C': 9, u'O': 4, u'N': 5}","InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1",2,"[13, 14, 15, 16]","[13.51, 10.98, 2.07]",C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=N)NC(=O)[C@]2(O)N1,"[-2, -1, 0, 1]"
C15523,KEGG,"{u'e-': 80, u'H': 4, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)",2,"[2, 3, 4, 5]","[12.81, 11.55, 3.51]",Oc1ccc(C(=O)[O-])c(=O)[nH]1,"[-3, -2, -1, 0]"
C15524,KEGG,"{u'e-': 468, u'C': 29, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23?,27-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.07, 5.46, 4.85, 3.78, 3.11, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15525,KEGG,"{u'e-': 150, u'H': 11, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+",4,"[7, 8, 9, 10, 11, 12]","[12.47, 9.71, 8.98, 8.18, 6.99]",Oc1cc(O)c(C(=O)C=Cc2cc(O)c(O)cc2)c([O-])c1,"[-5, -4, -3, -2, -1, 0]"
C15527,KEGG,"{u'e-': 448, u'H': 38, u'C': 41, u'O': 16, u'N': 4}","InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[5.08, 4.71, 4.45, 4.23, 4.02, 3.81, 3.55, 3.18]",C[C@]1(CC(=O)[O-])[C@H](CCC(=O)[O-])C2=NC1=Cc1c(CC(=O)[O-])c(CCC(=O)[O-])c(Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c(Cc4c(CCC(=O)[O-])c(CC(=O)[O-])c(C2)[nH]4)[nH]3)[nH]1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C15528,KEGG,{},,0,[0],[],,[0]
C15529,KEGG,{},,0,[0],[],,[0]
C15530,KEGG,"{u'e-': 198, u'H': 27, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1",0,"[27, 28]",[5.81],COc1c(OC)cc2[C@H]3[C@@H](C)c4c(CN3CCc2c1)c(OC)c(OC)cc4,"[0, 1]"
C15531,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+",2,"[12, 13, 14]","[9.07, 7.89]",COc1c(ccc(O)c1)C(=O)C=Cc1ccc(O)cc1,"[-2, -1, 0]"
C15532,KEGG,"{u'e-': 116, u'H': 14, u'C': 8, u'O': 4, u'N': 3}","InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1",0,"[14, 15, 16, 17]","[6.13, 3.98, 1.27]",CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-],"[-1, 0, 1, 2]"
C15533,KEGG,"{u'e-': 72, u'C': 4, u'F': 1, u'H': 8, u'O': 3, u'N': 1}","InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1",2,"[6, 7, 8, 9]","[13.56, 8.91, 1.96]",[NH3+][C@@H]([C@H](O)CF)C(=O)[O-],"[-2, -1, 0, 1]"
C15534,KEGG,{},,0,[0],[],,[0]
C15535,KEGG,{},,0,[0],[],,[0]
C15536,KEGG,"{u'e-': 168, u'H': 30, u'C': 19, u'O': 3}","InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1",0,[30],[],C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1,[0]
C15537,KEGG,"{u'e-': 272, u'H': 40, u'C': 28, u'O': 8}","InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1",0,[40],[],CC(=O)O[C@H]1CC(=C2[C@H](C[C@]3(C)CC[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)OC(=O)C)C,[0]
C15538,KEGG,"{u'e-': 250, u'H': 38, u'C': 26, u'O': 7}","InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1",0,[38],[],CC(=O)O[C@H]1CC(=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)C,[0]
C15539,KEGG,{},,0,[0],[],,[0]
C15540,KEGG,{},,0,[0],[],,[0]
C15541,KEGG,{},,0,[0],[],,[0]
C15542,KEGG,"{u'e-': 554, u'H': 100, u'C': 61, u'O': 9, u'P': 1}","InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61+/m1/s1",2,"[98, 99, 100, 101]","[13.2, 12.21, 1.58]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C15543,KEGG,{},,0,[0],[],,[0]
C15544,KEGG,{},,0,[0],[],,[0]
C15545,KEGG,"{u'e-': 116, u'H': 13, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-",0,"[13, 14, 15]","[5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)CO,"[0, 1, 2]"
C15546,KEGG,"{u'e-': 202, u'H': 23, u'C': 16, u'O': 6, u'N': 5}","InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1",2,"[21, 22, 23, 24, 25]","[13.2, 12.21, 5.54, 3.88]",CC(=CCNc1c2[nH]cnc2ncn1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C15547,KEGG,"{u'e-': 496, u'C': 32, u'H': 38, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26?,30-/m1/s1",1,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[10.11, 6.06, 5.43, 4.84, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1c(O)c2ccccc2c(O)c1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C15548,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10?,11?,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.97, 13.28, 12.75, 12.16, 11.27]",OC[C@H]1OC(O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C15549,KEGG,"{u'e-': 108, u'H': 11, u'C': 15, u'O': 1}",InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1,0,[11],[],c1ccc(cc1)c1[o+]c2ccccc2cc1,[1]
C15550,KEGG,"{u'e-': 202, u'H': 21, u'C': 21, u'O': 7}","InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1",2,"[19, 20, 21]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C15551,KEGG,"{u'e-': 184, u'C': 16, u'Cl': 1, u'H': 17, u'O': 4, u'N': 3}","InChI=1S/C16H18ClN3O4.Na/c1-2-3-8-14-18-16(17)13(9-15(21)22)19(14)10-11-6-4-5-7-12(11)20(23)24;/h4-7H,2-3,8-10H2,1H3,(H,21,22);/q;+1/p-1",0,"[17, 18, 19]","[4.48, 3.46]",CCCCc1nc(Cl)c(CC(=O)[O-])n1Cc1ccccc1N(=O)=O,"[-1, 0, 1]"
C15552,KEGG,"{u'e-': 254, u'H': 27, u'C': 29, u'O': 3, u'N': 4}","InChI=1S/C29H28N4O3/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36)",0,"[27, 28, 29, 30]","[5.84, 4.5, 3.71]",Cc1c(N)ccc(Cn2cnc3c2CC(N(C3)C(=O)C(c2ccccc2)c2ccccc2)C(=O)[O-])c1,"[-1, 0, 1, 2]"
C15553,KEGG,"{u'e-': 270, u'H': 31, u'C': 31, u'O': 3, u'N': 4}","InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1",0,"[31, 32, 33, 34]","[5.94, 5.18, 3.79]",CN(C)c1c(C)cc(Cn2cnc3c2C[C@H](N(C3)C(=O)C(c2ccccc2)c2ccccc2)C(=O)[O-])cc1,"[-1, 0, 1, 2]"
C15554,KEGG,"{u'e-': 228, u'C': 22, u'Cl': 1, u'H': 20, u'O': 2, u'N': 6}","InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)",1,"[19, 20, 21, 22]","[7.4, 3.57, 2.17]",CCCCc1nc(Cl)c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)[O-],"[-2, -1, 0, 1]"
C15555,KEGG,"{u'e-': 210, u'H': 20, u'C': 21, u'O': 8}","InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16?,17+,18-,21+/m1/s1",2,"[18, 19, 20]","[13.2, 12.2]",OC[C@H]1O[C@@H](Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@H](O)[C@@H](O)C1O,"[-2, -1, 0]"
C15556,KEGG,"{u'e-': 96, u'H': 7, u'C': 4, u'O': 6, u'P': 1}","InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)",1,"[6, 7, 8, 9]","[12.66, 6.42, 1.39]",CC(=O)C(O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C15557,KEGG,"{u'e-': 238, u'H': 42, u'C': 26, u'O': 4, u'N': 1}","InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1",0,"[42, 43, 44, 45]","[6.08, 3.84, 2.05]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1, 2]"
C15558,KEGG,{},,0,[0],[],,[0]
C15559,KEGG,"{u'e-': 286, u'C': 26, u'H': 41, u'O': 8, u'N': 1, u'S': 1}","InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",0,"[41, 42, 43, 44]","[5.96, 3.84, 1.91]",C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],"[-2, -1, 0, 1]"
C15560,KEGG,"{u'e-': 606, u'C': 45, u'H': 70, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38?,42-,44+,45-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15561,KEGG,"{u'e-': 72, u'H': 9, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)",1,"[8, 9]",[12.75],O=CNCc1ccccc1,"[-1, 0]"
C15562,KEGG,"{u'e-': 58, u'H': 10, u'C': 7, u'N': 1}","InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",1,"[9, 10]",[9.51],[NH3+]Cc1ccccc1,"[0, 1]"
C15563,KEGG,"{u'e-': 198, u'C': 10, u'H': 14, u'O': 9, u'N': 5, u'P': 1}","InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1",3,"[11, 12, 13, 14, 15, 16]","[12.65, 9.07, 7.38, 6.22, 1.23]",Nc1nc(=O)c(NC=O)c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]1,"[-5, -4, -3, -2, -1, 0]"
C15564,KEGG,{},,0,[0],[],,[0]
C15565,KEGG,{},,0,[0],[],,[0]
C15566,KEGG,"{u'e-': 100, u'H': 6, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1",0,"[6, 7]",[3.67],[O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1,"[-1, 0]"
C15567,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H",3,"[9, 10, 11, 12]","[11.75, 9.49, 7.73]",OC1Oc2c(ccc(O)c2)C(=O)C1c1ccc(O)cc1,"[-3, -2, -1, 0]"
C15568,KEGG,"{u'e-': 220, u'H': 35, u'C': 24, u'O': 5}","InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",0,"[35, 36]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C15569,KEGG,"{u'e-': 210, u'H': 33, u'C': 24, u'O': 4}","InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1",0,"[33, 34]",[4.67],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C15570,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H",1,"[11, 12]",[12.18],OC1C(Oc2ccccc2C1=O)c1ccccc1,"[-1, 0]"
C15571,KEGG,"{u'e-': 58, u'H': 6, u'C': 6, u'O': 2}","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",2,"[4, 5, 6]","[12.79, 9.34]",Oc1ccccc1O,"[-2, -1, 0]"
C15572,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",1,"[7, 8]",[9.98],COc1ccccc1O,"[-1, 0]"
C15573,KEGG,{},,0,[0],[],,[0]
C15574,KEGG,{},,0,[0],[],,[0]
C15575,KEGG,{},,0,[0],[],,[0]
C15576,KEGG,{},,0,[0],[],,[0]
C15577,KEGG,{},,0,[0],[],,[0]
C15578,KEGG,{},,0,[0],[],,[0]
C15579,KEGG,"{u'e-': 290, u'H': 32, u'C': 27, u'O': 12}","InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",4,"[28, 29, 30, 31, 32]","[13.92, 13.29, 12.71, 12.1]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c(cc2)C(=O)CC(O3)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C15580,KEGG,"{u'e-': 218, u'H': 20, u'C': 21, u'O': 9}","InChI=1S/C21H20O9/c22-9-14-16(24)17(25)19(27)21(30-14)28-11-6-7-12-13(8-11)29-20(18(26)15(12)23)10-4-2-1-3-5-10/h1-8,14,16-17,19,21-22,24-27H,9H2/t14-,16-,17+,19-,21-/m1/s1",3,"[17, 18, 19, 20]","[13.2, 12.2, 9.03]",OC[C@H]1O[C@@H](Oc2cc3c(cc2)c(=O)c(O)c(o3)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C15581,KEGG,"{u'e-': 296, u'H': 30, u'C': 27, u'O': 13}","InChI=1S/C27H30O13/c28-10-15-18(31)20(33)22(35)26(37-15)40-25-21(34)19(32)16(11-29)38-27(25)39-24-17(30)13-8-4-5-9-14(13)36-23(24)12-6-2-1-3-7-12/h1-9,15-16,18-22,25-29,31-35H,10-11H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1",4,"[26, 27, 28, 29, 30]","[13.94, 13.26, 12.7, 12.09]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15582,KEGG,"{u'e-': 382, u'H': 40, u'C': 33, u'O': 18}","InChI=1S/C33H40O18/c34-10-16-20(38)23(41)26(44)31(46-16)50-29-24(42)21(39)18(12-36)48-33(29)51-30-25(43)22(40)17(11-35)47-32(30)49-28-19(37)14-8-4-5-9-15(14)45-27(28)13-6-2-1-3-7-13/h1-9,16-18,20-26,29-36,38-44H,10-12H2/t16-,17-,18-,20-,21-,22-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1",5,"[35, 36, 37, 38, 39, 40]","[13.84, 13.32, 12.89, 12.5, 12.0]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3ccccc3c2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C15583,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",0,[8],[],CC(=O)Oc1ccccc1,[0]
C15584,KEGG,"{u'e-': 50, u'H': 6, u'C': 6, u'O': 1}","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",1,"[5, 6]",[10.02],Oc1ccccc1,"[-1, 0]"
C15585,KEGG,{},,0,[0],[],,[0]
C15586,KEGG,"{u'e-': 132, u'H': 12, u'C': 10, u'O': 4, u'N': 4}","InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",2,"[10, 11, 12, 13]","[13.89, 12.45, 3.77]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12,"[-2, -1, 0, 1]"
C15587,KEGG,"{u'e-': 62, u'H': 4, u'C': 5, u'N': 4}","InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",1,"[3, 4, 5]","[10.68, 3.98]",[nH]1cnc2cncnc12,"[-1, 0, 1]"
C15588,KEGG,"{u'e-': 34, u'H': 6, u'C': 2, u'O': 2}","InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",0,[6],[],OCCO,[0]
C15589,KEGG,"{u'e-': 110, u'H': 12, u'C': 15, u'O': 1}",InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,0,[12],[],O=C(C=Cc1ccccc1)c1ccccc1,[0]
C15590,KEGG,{},,0,[0],[],,[0]
C15591,KEGG,"{u'e-': 182, u'H': 17, u'C': 18, u'O': 7}","InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1",3,"[14, 15, 16, 17, 18]","[11.14, 9.89, 8.1, 4.76]",CC(=O)C1=C([O-])C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(=O)C)c1O,"[-4, -3, -2, -1, 0]"
C15592,KEGG,{},,0,[0],[],,[0]
C15593,KEGG,{},,0,[0],[],,[0]
C15594,KEGG,{},,0,[0],[],,[0]
C15595,KEGG,{},,0,[0],[],,[0]
C15596,KEGG,{},,0,[0],[],,[0]
C15597,KEGG,{},,0,[0],[],,[0]
C15598,KEGG,"{u'e-': 120, u'H': 14, u'C': 15, u'O': 2}","InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2",1,"[13, 14]",[13.9],OC1Cc2ccccc2OC1c1ccccc1,"[-1, 0]"
C15599,KEGG,"{u'e-': 176, u'H': 12, u'C': 14, u'O': 8, u'N': 2}","InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)",1,"[11, 12, 13, 14, 15]","[8.86, 4.08, 3.39, 1.71]",[NH3+]C(CC1=CC2=C(NC(CC2C(=O)[O-])C(=O)[O-])C(=O)C1=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C15601,KEGG,{},,0,[0],[],,[0]
C15602,KEGG,{},,0,[0],[],,[0]
C15603,KEGG,{},,0,[0],[],,[0]
C15604,KEGG,"{u'e-': 46, u'H': 8, u'C': 5, u'O': 1}","InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",0,[8],[],CC(=CC=O)C,[0]
C15605,KEGG,"{u'e-': 124, u'H': 12, u'C': 11, u'O': 4, u'N': 2}","InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1",1,"[11, 12, 13, 14]","[8.96, 3.78, 1.53]",[NH3+][C@H](CC(=O)c1ccccc1NC=O)C(=O)[O-],"[-1, 0, 1, 2]"
C15606,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'S': 1, u'O': 3}","InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-",2,"[8, 9, 10]","[11.56, 8.31]",CSCCC(=O)C(=O)CO,"[-2, -1, 0]"
C15607,KEGG,"{u'e-': 76, u'H': 5, u'C': 4, u'O': 4, u'N': 2}","InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)",0,"[5, 6, 7, 8, 9]","[4.58, 3.91, 3.21, 2.53]",NC(=O)NC(=O)CC(=O)[O-],"[-1, 0, 1, 2, 3]"
C15608,KEGG,"{u'e-': 116, u'H': 10, u'C': 15, u'O': 2}",InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,0,[10],[],O=c1cc(oc2ccccc12)c1ccccc1,[0]
C15609,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-10-5-9(6-11(17)7-10)15-8-13(18)12-3-1-2-4-14(12)19-15/h1-7,15-17H,8H2",2,"[10, 11, 12]","[10.55, 9.09]",Oc1cc(cc(O)c1)C1CC(=O)c2ccccc2O1,"[-2, -1, 0]"
C15610,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[46],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15612,KEGG,"{u'e-': 188, u'H': 25, u'C': 18, u'O': 6, u'N': 1}","InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1",1,"[24, 25]",[12.37],C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23,"[-1, 0]"
C15613,KEGG,"{u'e-': 638, u'C': 48, u'H': 76, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15614,KEGG,"{u'e-': 646, u'C': 48, u'H': 76, u'O': 21, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83]","[6.15, 5.58, 4.9, 3.79, 3.12, 1.9, 0.82]",C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15615,KEGG,"{u'e-': 124, u'H': 9, u'C': 15, u'O': 3}","InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H",0,"[9, 10]",[6.48],[O-]c1cc2c(cc1)c(=O)c(co2)c1ccccc1,"[-1, 0]"
C15616,KEGG,"{u'e-': 132, u'H': 12, u'C': 16, u'O': 3}","InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3",0,[12],[],COc1cc2c(cc1)c(=O)c(co2)c1ccccc1,[0]
C15617,KEGG,"{u'e-': 168, u'C': 14, u'Cl': 1, u'H': 13, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)",1,"[12, 13, 14, 15, 16]","[7.55, 6.36, 3.36, 2.53]",Cc1c(C)c(Nc2nc(SCC(=O)[O-])nc(Cl)c2)ccc1,"[-2, -1, 0, 1, 2]"
C15618,KEGG,"{u'e-': 176, u'H': 23, u'C': 20, u'O': 4}","InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)",1,"[22, 23, 24]","[10.62, 3.93]",CC(C)c1c(O)ccc(Cc2c(C)cc(OCC(=O)[O-])cc2C)c1,"[-2, -1, 0]"
C15619,KEGG,"{u'e-': 188, u'H': 24, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)",0,"[24, 25]",[4.15],CC1(C)CCC(C)(C)c2c1ccc(c2)C(=O)Nc1ccc(cc1)C(=O)[O-],"[-1, 0]"
C15620,KEGG,"{u'e-': 334, u'C': 35, u'F': 3, u'H': 36, u'O': 5, u'N': 3}","InChI=1S/C35H36F3N3O5/c1-4-44-34(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)45-19-18-31-24(3)46-33(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1",0,"[36, 37, 38, 39]","[3.96, 2.04, 0.9]",CCOC(=O)NC[C@H](Cc1ccc(OCCc2c(C)oc(n2)c2ccccc2)cc1)NC(=CC(=O)c1ccc(cc1)C(F)(F)F)C,"[0, 1, 2, 3]"
C15622,KEGG,"{u'e-': 274, u'C': 29, u'H': 45, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)",0,"[45, 46]",[3.93],CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-],"[-1, 0]"
C15623,KEGG,"{u'e-': 270, u'H': 29, u'C': 31, u'O': 5, u'N': 2}","InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1",0,"[29, 30, 31]","[3.86, 0.93]",CC(=CC(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2c(C)oc(n2)c2ccccc2)cc1)C(=O)[O-],"[-1, 0, 1]"
C15624,KEGG,"{u'e-': 302, u'C': 28, u'F': 1, u'H': 27, u'Cl': 3, u'O': 4, u'N': 2}","InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)",0,"[27, 28, 29, 30]","[4.77, 3.94, 3.28]",CC(C)(Oc1ccc(CCCN(CCc2c(Cl)cccc2F)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)[O-],"[-1, 0, 1, 2]"
C15625,KEGG,"{u'e-': 242, u'C': 21, u'F': 4, u'H': 16, u'O': 3, u'N': 1, u'S': 2}","InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)",0,"[16, 17, 18]","[3.5, 2.09]",Cc1c(CSc2cc(C)c(OCC(=O)[O-])cc2)sc(n1)c1cc(F)c(cc1)C(F)(F)F,"[-1, 0, 1]"
C15626,KEGG,"{u'e-': 262, u'H': 28, u'C': 30, u'O': 4, u'N': 3}","InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1",0,"[28, 29, 30]","[6.46, 3.75]",CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1,"[-1, 0, 1]"
C15627,KEGG,"{u'e-': 142, u'C': 13, u'Cl': 1, u'H': 9, u'O': 3, u'N': 2}","InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)",0,"[9, 10, 11]","[3.3, 0.3]",Clc1c(cc(cc1)N(=O)=O)C(=O)Nc1ccccc1,"[0, 1, 2]"
C15628,KEGG,"{u'e-': 272, u'H': 42, u'C': 24, u'O': 7, u'P': 2}","InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3",1,"[41, 42]",[10.42],CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC,"[-1, 0]"
C15629,KEGG,"{u'e-': 128, u'C': 8, u'H': 12, u'O': 1, u'N': 4, u'S': 2}","InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)/b11-8-",1,"[11, 12, 13, 14]","[9.71, 6.75, 4.37]",CNC(=S)NN=C1SCC(=O)N1CC=C,"[-1, 0, 1, 2]"
C15630,KEGG,"{u'e-': 242, u'C': 17, u'F': 9, u'H': 12, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2",1,"[11, 12]",[7.45],OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,"[-1, 0]"
C15631,KEGG,"{u'e-': 304, u'C': 33, u'F': 3, u'H': 31, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)",1,"[30, 31, 32]","[8.63, 3.88]",[O-]C(=O)Cc1cc(OCCC[NH+](CC(c2ccccc2)c2ccccc2)Cc2c(Cl)c(ccc2)C(F)(F)F)ccc1,"[-1, 0, 1]"
C15632,KEGG,"{u'e-': 222, u'H': 44, u'C': 27, u'O': 2}","InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1",0,[44],[],C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15633,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1",0,[44],[],C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@]54C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C,[0]
C15634,KEGG,"{u'e-': 188, u'H': 27, u'C': 24, u'O': 2}","InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+",0,"[27, 28]",[4.12],C/C(=C\c1ccc(cc1)C(=O)[O-])/c1cc2c(cc1)C(C)(C)CCC2(C)C,"[-1, 0]"
C15635,KEGG,"{u'e-': 280, u'C': 28, u'Cl': 3, u'H': 21, u'O': 4, u'N': 1}","InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+",0,"[21, 22]",[4.01],CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(ccc3)C(=O)[O-])cc2)c(no1)c1c(Cl)cccc1Cl,"[-1, 0]"
C15636,KEGG,"{u'e-': 232, u'H': 43, u'C': 26, u'O': 4}","InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1",0,"[43, 44]",[4.6],CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12,"[-1, 0]"
C15637,KEGG,"{u'e-': 186, u'H': 31, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1",0,[31],[],CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C#N,[0]
C15638,KEGG,"{u'e-': 154, u'H': 32, u'C': 19, u'O': 1}","InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1",0,[32],[],C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2,[0]
C15639,KEGG,"{u'e-': 222, u'C': 19, u'Cl': 3, u'H': 12, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+",0,"[12, 13]",[2.68],Clc1ccc(cc1)c1c(/C=N/OCc2cc(Cl)c(Cl)cc2)n2ccsc2n1,"[0, 1]"
C15640,KEGG,"{u'e-': 196, u'H': 28, u'C': 24, u'O': 2, u'N': 1}","InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)",0,"[28, 29, 30]","[3.93, 2.53]",Cc1cc2c(cc1C1(CC1)c1ncc(cc1)C(=O)[O-])C(C)(C)CCC2(C)C,"[-1, 0, 1]"
C15641,KEGG,"{u'e-': 300, u'C': 23, u'F': 9, u'H': 13, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+",0,"[13, 14]",[2.69],COc1c(OCc2c(cc(cc2)C(F)(F)F)C(F)(F)F)ccc(C=C(C#N)C(=O)Nc2nnc(s2)C(F)(F)F)c1,"[0, 1]"
C15642,KEGG,"{u'e-': 150, u'H': 18, u'C': 17, u'O': 2, u'N': 2}","InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+",2,"[16, 17, 18, 19]","[13.06, 8.33, 1.88]",CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,"[-2, -1, 0, 1]"
C15643,KEGG,"{u'e-': 210, u'H': 29, u'C': 22, u'O': 5, u'F': 1}","InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",2,"[27, 28, 29]","[13.48, 12.42]",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"[-2, -1, 0]"
C15644,KEGG,"{u'e-': 204, u'H': 29, u'C': 25, u'O': 3}","InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,26,27)/b11-9+",0,"[29, 30]",[3.87],CC1(C)CCC(C)(C)c2c1ccc(c2)C1CCCc2c1cc(o2)C=CC(=O)[O-],"[-1, 0]"
C15645,KEGG,{},,0,[0],[],,[0]
C15646,KEGG,{},,0,[0],[],,[0]
C15647,KEGG,{},,0,[0],[],,[0]
C15648,KEGG,"{u'e-': 204, u'H': 8, u'C': 10, u'Cl': 8}","InChI=1S/C10H8Cl8/c1-4-5(2,3)7(12)8(13,14)6(4,11)9(15,16)10(7,17)18/h1H2,2-3H3",0,[8],[],CC1(C)C(=C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl,[0]
C15649,KEGG,"{u'e-': 266, u'H': 36, u'C': 32, u'O': 3, u'N': 2}","InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+",0,"[36, 37]",[4.82],COC(=O)C=Cc1cc(ccc1)N(Cc1ccc(cc1)c1ccc(cc1)N(C)C)C(=O)C1CCCCC1,"[0, 1]"
C15650,KEGG,"{u'e-': 126, u'C': 6, u'H': 9, u'O': 6, u'P': 1, u'S': 1}","InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)",0,"[9, 10, 11]","[6.14, 1.11]",CSCCC(=O)C(=O)COP(=O)([O-])[O-],"[-2, -1, 0]"
C15651,KEGG,"{u'e-': 126, u'C': 6, u'H': 9, u'O': 6, u'P': 1, u'S': 1}","InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-",1,"[8, 9, 10, 11]","[8.34, 6.4, 1.36]",CSCCC(=O)C(=O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C15652,KEGG,"{u'e-': 330, u'H': 52, u'C': 23, u'O': 13, u'N': 6}","InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[13.19, 12.29, 9.97, 9.16, 8.73, 8.35, 8.0, 7.56]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15653,KEGG,{},,0,[0],[],,[0]
C15654,KEGG,"{u'e-': 318, u'H': 41, u'C': 31, u'O': 7, u'N': 5}","InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1",2,"[39, 40, 41, 42, 43, 44, 45, 46]","[12.86, 12.25, 5.31, 4.37, 3.81, 3.01, 2.0]",CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc1ccccc1,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15655,KEGG,"{u'e-': 354, u'C': 33, u'H': 41, u'O': 6, u'N': 5, u'S': 2}","InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1",1,"[40, 41, 42, 43, 44, 45, 46, 47]","[12.57, 5.22, 4.61, 4.07, 3.54, 2.78, 1.89]",CSC[C@H](NC(=O)COc1c2ccncc2ccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15656,KEGG,{},,0,[0],[],,[0]
C15657,KEGG,"{u'e-': 332, u'C': 35, u'H': 47, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1",1,"[46, 47, 48, 49, 50, 51, 52]","[8.48, 5.04, 4.33, 3.75, 2.27, 1.33]",Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1,"[0, 1, 2, 3, 4, 5, 6]"
C15658,KEGG,"{u'e-': 182, u'H': 24, u'C': 12, u'O': 10, u'N': 1}","InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1",5,"[19, 20, 21, 22, 23, 24]","[13.7, 13.18, 12.76, 12.25, 8.13]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C15659,KEGG,"{u'e-': 300, u'C': 28, u'H': 38, u'O': 8, u'N': 2, u'S': 1}","InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1",0,"[38, 39, 40]","[3.75, 0.82]",COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12,"[0, 1, 2]"
C15660,KEGG,"{u'e-': 426, u'H': 58, u'C': 44, u'O': 6, u'N': 8}","InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1",1,"[57, 58, 59, 60, 61, 62, 63, 64, 65]","[7.02, 6.43, 4.96, 4.39, 3.45, 3.0, 2.61, 2.16]",CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C15661,KEGG,"{u'e-': 348, u'H': 43, u'C': 37, u'O': 6, u'N': 5}","InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1",0,"[43, 44, 45, 46, 47, 48, 49, 50]","[4.98, 4.48, 4.11, 3.74, 3.27, 2.27, 1.72]",CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnccc1,"[0, 1, 2, 3, 4, 5, 6, 7]"
C15662,KEGG,"{u'e-': 302, u'H': 38, u'C': 35, u'O': 5, u'N': 2}","InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1",1,"[37, 38]",[13.22],OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1,"[-1, 0]"
C15663,KEGG,"{u'e-': 80, u'H': 8, u'C': 7, u'S': 1, u'N': 2}","InChI=1S/C7H8N2S.ClH/c8-7(10)5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H",1,"[7, 8, 9, 10]","[10.41, 4.19, 1.97]",NC(=S)Cc1ccccn1,"[-1, 0, 1, 2]"
C15664,KEGG,"{u'e-': 182, u'C': 16, u'F': 3, u'H': 14, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C16H14F3N3OS/c1-9-13(20-6-5-14(9)23-2)8-24-15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22)",1,"[13, 14, 15, 16]","[10.11, 6.19, 4.15]",COc1c(C)c(CSc2nc3cc(ccc3[nH]2)C(F)(F)F)ncc1,"[-1, 0, 1, 2]"
C15665,KEGG,"{u'e-': 218, u'C': 22, u'H': 25, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25)",1,"[24, 25, 26, 27]","[9.23, 4.27, 1.05]",COc1c(C)c(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)ncc1,"[-1, 0, 1, 2]"
C15666,KEGG,"{u'e-': 202, u'C': 15, u'H': 16, u'O': 8, u'N': 2, u'S': 1}","InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1",1,"[15, 16, 17, 18, 19, 20]","[12.82, 5.47, 4.07, 3.45, 0.45]",CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)[O-])C2=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C15667,KEGG,"{u'e-': 176, u'C': 9, u'H': 11, u'O': 9, u'N': 3, u'P': 1}","InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1",2,"[9, 10, 11, 12, 13, 14, 15]","[13.98, 12.46, 6.46, 5.83, 2.26, 1.18]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cncc1NC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C15668,KEGG,"{u'e-': 38, u'H': 8, u'C': 4, u'N': 1}","InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2",1,"[7, 8]",[10.18],C1CC=[NH+]C1,"[0, 1]"
C15669,KEGG,{},,0,[0],[],,[0]
C15670,KEGG,"{u'e-': 428, u'H': 56, u'C': 49, u'O': 6, u'N': 4}","InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;",0,"[56, 57, 58, 59, 60]","[6.36, 4.45, 3.85, 0.68]",CC(=CCCC(=CCCC(=CCCC(O)C1=C(C)C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3CCC(=O)[O-])C=O)c(CCC(=O)[O-])c1C)C)C)C,"[-2, -1, 0, 1, 2]"
C15672,KEGG,"{u'e-': 422, u'H': 58, u'C': 49, u'O': 5, u'N': 4}","InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;",0,"[58, 59, 60, 61, 62]","[4.89, 4.39, 3.97, 3.48]",CC(=CCCC(=CCCC(=CCCC(O)C1=C(C)C2=NC1=Cc1c(C)c(C=C)c([nH]1)C=c1[nH]c(=CC3=NC(=C2)C(=C3CCC(=O)[O-])C)c(CCC(=O)[O-])c1C)C)C)C,"[-2, -1, 0, 1, 2]"
C15673,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)",2,"[7, 8, 9, 10]","[13.58, 11.71, 2.67]",OCC(O)C(O)C(O)C(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C15674,KEGG,"{u'e-': 260, u'C': 25, u'H': 33, u'O': 3, u'N': 3, u'S': 2}","InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1",1,"[32, 33, 34]","[12.02, 0.95]",CO[C@@H](C=Cc1csc(n1)c1csc(n1)[C@@H](C)C=CC=CC(C)C)[C@@H](C)C(=CC(=O)N)OC,"[-1, 0, 1]"
C15675,KEGG,"{u'e-': 268, u'C': 26, u'H': 34, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1",0,"[34, 35]",[0.95],CO[C@@H](C=Cc1csc(n1)c1csc(n1)[C@@H](C)C=C/C=C/C(C)C)[C@@H](C)/C(=C\C(=O)OC)/OC,"[0, 1]"
C15676,KEGG,"{u'e-': 234, u'H': 32, u'C': 21, u'O': 6, u'N': 4}","InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13?,14-,15+,17-/m0/s1",1,"[31, 32, 33, 34, 35, 36]","[8.3, 5.34, 3.33, 2.09, 0.58]",C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)C(C)NC1=O,"[-1, 0, 1, 2, 3, 4]"
C15677,KEGG,"{u'e-': 268, u'C': 22, u'H': 26, u'O': 6, u'N': 2, u'S': 3}","InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1",3,"[23, 24, 25, 26, 27]","[13.05, 11.99, 7.32, 3.46]",CC1CC[C@]2(CC(=O)N[C@H](C)c3nc(cs3)C=CC=CC(=O)C(=O)C1)S(=O)SC(=O)[C@]2(C)O,"[-3, -2, -1, 0, 1]"
C15678,KEGG,"{u'e-': 378, u'H': 56, u'C': 35, u'O': 14}","InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18-,19+,20+,21+,22+,23+,24-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1",3,"[53, 54, 55, 56]","[13.54, 12.99, 12.31]",CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)C=C[C@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)/C=C/[C@@H]2C)[C@@H]1O,"[-3, -2, -1, 0]"
C15679,KEGG,"{u'e-': 452, u'H': 72, u'C': 42, u'O': 16}","InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,30-,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1",2,"[70, 71, 72]","[13.31, 12.38]",CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(=O)C)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@H](C)O)[C@@H]1O,"[-2, -1, 0]"
C15680,KEGG,"{u'e-': 394, u'H': 62, u'C': 37, u'O': 13, u'N': 1}","InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1",4,"[58, 59, 60, 61, 62]","[13.33, 12.73, 11.95, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,"[-3, -2, -1, 0, 1]"
C15681,KEGG,"{u'e-': 370, u'H': 60, u'C': 36, u'O': 11, u'N': 1}","InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1",3,"[57, 58, 59, 60]","[13.08, 12.49, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC,"[-2, -1, 0, 1]"
C15682,KEGG,"{u'e-': 362, u'H': 58, u'C': 35, u'O': 11, u'N': 1}","InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1",4,"[54, 55, 56, 57, 58]","[13.4, 12.79, 12.13, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C15683,KEGG,"{u'e-': 284, u'H': 48, u'C': 29, u'O': 7, u'N': 1}","InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1",2,"[46, 47, 48]","[12.83, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO,"[-1, 0, 1]"
C15684,KEGG,"{u'e-': 276, u'H': 48, u'C': 29, u'O': 6, u'N': 1}","InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1",2,"[46, 47, 48]","[12.83, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1C,"[-1, 0, 1]"
C15685,KEGG,"{u'e-': 190, u'H': 32, u'C': 21, u'O': 4}","InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1",0,[32],[],CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1C,[0]
C15686,KEGG,"{u'e-': 732, u'H': 109, u'C': 64, u'O': 20, u'N': 11}","InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1",0,"[109, 110, 111, 112, 113, 114, 115, 116, 117]","[4.87, 4.43, 4.11, 3.85, 3.59, 3.34, 3.05, 2.65]",CCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)[O-])C(=[NH+][C@H]([C@H](C)O)C(=[NH+][C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=[NH+][C@H](CO)C(=O)N[C@@H](CC(C)C)C(=[NH+][C@H](CO)C(=[NH+][C@@H]([C@@H](C)CC)C(=[NH+][C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)[O-])C(=O)O1)[O-])[O-])[O-])[O-])[O-])[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15687,KEGG,"{u'e-': 266, u'H': 42, u'C': 28, u'O': 6, u'N': 1}","InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1",1,"[41, 42, 43]","[13.7, 3.87]",C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(=O)[O-])C#N,"[-2, -1, 0]"
C15688,KEGG,"{u'e-': 274, u'H': 49, u'C': 30, u'O': 4, u'N': 2}","InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1",2,"[47, 48, 49, 50]","[9.41, 7.09, 5.05]",C[NH2+][C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)/C/C(=C/C=C/CC[C@H](C)CNC(=O)C=CC=C[C@@H]2C)/C)O[C@@H]1C,"[-1, 0, 1, 2]"
C15689,KEGG,"{u'e-': 210, u'H': 23, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1",0,[23],[],COc1c(C)c(=O)c(C)c(o1)[C@H]1C/C(=C/C(=C/c2ccc(cc2)N(=O)=O)/C)/CO1,[0]
C15690,KEGG,"{u'e-': 410, u'H': 69, u'C': 42, u'O': 11}","InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1",2,"[67, 68, 69, 70]","[13.79, 12.79, 4.45]",CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(=O)[O-],"[-3, -2, -1, 0]"
C15691,KEGG,"{u'e-': 508, u'H': 64, u'C': 46, u'O': 14, u'N': 8}","InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)",2,"[62, 63, 64, 65, 66, 67, 68, 69]","[12.73, 9.51, 4.73, 4.27, 3.88, 3.46, 2.89]",CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(=O)N)NC=O)C(C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15692,KEGG,"{u'e-': 516, u'C': 45, u'Cl': 1, u'H': 61, u'O': 14, u'N': 8}","InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)",2,"[59, 60, 61, 62, 63, 64, 65, 66]","[12.73, 7.94, 4.66, 4.21, 3.84, 3.43, 2.87]",CCC(C)C1NC(=O)C(Cc2cc(Cl)c(O)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(=O)N)NC=O)C(C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15693,KEGG,"{u'e-': 240, u'C': 20, u'Cl': 3, u'H': 23, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1",0,"[23, 24]",[2.11],CO/C(=C/C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1)/C[C@H](C)C(Cl)(Cl)Cl,"[0, 1]"
C15694,KEGG,"{u'e-': 258, u'C': 26, u'H': 39, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1",0,"[39, 40]",[2.73],C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(=Cc1csc(C)n1)C,"[0, 1]"
C15695,KEGG,"{u'e-': 682, u'C': 61, u'Cl': 6, u'H': 41, u'O': 15, u'N': 7}","InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47+,48-,49-/m1/s1",0,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[6.75, 6.15, 4.69, 4.02, 3.61, 3.24, 2.83, 2.19]",CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)c3ccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c([O-])c(Cl)c6)C(=O)N[C@@H](c6cc(Cl)c([O-])c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c([O-])c(Cl)c4)C1=O)c[nH]c5c3)cc2)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15696,KEGG,"{u'e-': 224, u'C': 20, u'H': 26, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1",0,"[26, 27]",[3.87],CO[C@@H](C=Cc1csc(n1)C1CSC(=N1)C(=C)C)[C@@H](C)/C(=C\C(=O)OC)/OC,"[0, 1]"
C15697,KEGG,"{u'e-': 580, u'H': 80, u'C': 53, u'O': 14, u'N': 10}","InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1",0,"[80, 81, 82, 83, 84, 85, 86, 87, 88]","[5.97, 5.43, 4.94, 4.53, 4.18, 3.83, 3.47, 3.01]",CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C15698,KEGG,"{u'e-': 572, u'H': 78, u'C': 52, u'O': 14, u'N': 10}","InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1",0,"[78, 79, 80, 81, 82, 83, 84, 85, 86]","[5.95, 5.42, 4.94, 4.53, 4.18, 3.83, 3.47, 3.01]",CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C15699,KEGG,"{u'e-': 118, u'H': 20, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[10.29, 9.45, 6.74, 4.63, 2.08]",[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3, 4]"
C15700,KEGG,"{u'e-': 116, u'H': 16, u'C': 9, u'O': 4, u'N': 2}","InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1",1,"[15, 16, 17, 18, 19]","[9.34, 6.44, 4.36, 2.14]",[NH3+][C@@H](CCC(=O)NCCCC=O)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C15701,KEGG,"{u'e-': 266, u'H': 38, u'C': 24, u'O': 6, u'N': 5}","InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10+",0,"[38, 39, 40, 41, 42]","[5.83, 4.51, 3.93, 3.38]",CC(C)C(NC(=O)NC(C(C)C)C(=O)NC1C=CCCNC(=O)C=CC(NC1=O)C(C)C)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C15702,KEGG,"{u'e-': 454, u'C': 43, u'H': 65, u'O': 10, u'N': 5, u'S': 1}","InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1",3,"[62, 63, 64, 65, 66, 67, 68]","[9.52, 8.14, 7.42, 4.15, 3.49, 2.79]",CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)[O-])Cc1ccc(O)cc1)C(C)C,"[-3, -2, -1, 0, 1, 2, 3]"
C15703,KEGG,"{u'e-': 446, u'C': 42, u'H': 63, u'O': 10, u'N': 5, u'S': 1}","InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1",3,"[60, 61, 62, 63, 64, 65, 66]","[9.52, 8.14, 7.42, 4.15, 3.49, 2.78]",CCCC(=O)OCN([C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)[O-])Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[NH+]1C)[C@@H](C)CC,"[-3, -2, -1, 0, 1, 2, 3]"
C15704,KEGG,"{u'e-': 446, u'C': 43, u'H': 65, u'O': 9, u'N': 5, u'S': 1}","InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35+,36+,38-/m0/s1",2,"[63, 64, 65, 66, 67, 68]","[8.24, 7.44, 4.34, 3.6, 2.82]",CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)[O-])Cc1ccccc1)C(C)C,"[-2, -1, 0, 1, 2, 3]"
C15705,KEGG,"{u'e-': 438, u'C': 42, u'H': 63, u'O': 9, u'N': 5, u'S': 1}","InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1",2,"[61, 62, 63, 64, 65, 66]","[8.24, 7.44, 4.34, 3.6, 2.82]",CCCC(=O)OCN([C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)[O-])Cc1ccccc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[NH+]1C)[C@@H](C)CC,"[-2, -1, 0, 1, 2, 3]"
C15706,KEGG,"{u'e-': 390, u'H': 64, u'C': 40, u'O': 10, u'N': 1}","InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1",2,"[62, 63, 64]","[12.36, 8.56]",CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O,"[-1, 0, 1]"
C15707,KEGG,"{u'e-': 390, u'H': 64, u'C': 40, u'O': 10, u'N': 1}","InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1",2,"[62, 63, 64]","[12.98, 8.56]",CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC,"[-1, 0, 1]"
C15708,KEGG,"{u'e-': 390, u'H': 64, u'C': 40, u'O': 10, u'N': 1}","InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1",2,"[62, 63, 64]","[13.13, 8.56]",CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC,"[-1, 0, 1]"
C15709,KEGG,"{u'e-': 382, u'H': 62, u'C': 39, u'O': 10, u'N': 1}","InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1",2,"[60, 61, 62]","[12.75, 8.56]",CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC,"[-1, 0, 1]"
C15710,KEGG,"{u'e-': 276, u'C': 25, u'H': 39, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1",2,"[37, 38, 39, 40, 41]","[13.39, 9.81, 6.55, 1.52]",CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](O)(CC[NH3+])[C@@H](C[C@@H](O)/C=C\C=C/C1CCCCC1)OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C15711,KEGG,"{u'e-': 758, u'C': 66, u'Cl': 2, u'H': 74, u'O': 24, u'N': 9}","InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44?,46+,47+,48?,49+,50-,51+,52+,53-,54+,55?,65-,66-/m0/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81, 82]","[5.19, 4.39, 3.84, 3.46, 3.13, 2.79, 2.43, 1.98]",C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2cc(Cl)c(Oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(c3)[C@@H](NC(=O)[C@H](CC(=O)N)NC1=O)C(=O)N[C@@H]1c3cc(c(O)cc3)c3c(cc(O)cc3O)C(NC(=O)[C@@H](NC1=O)C(OC1C[C@](C)([NH3+])C(=O)[C@H](C)O1)c1cc(Cl)c(O4)cc1)C(=O)[O-])cc2,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C15712,KEGG,"{u'e-': 224, u'C': 20, u'H': 26, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1",0,"[26, 27]",[1.6],CO[C@@H](C=Cc1csc(n1)c1csc(n1)C(C)C)[C@@H](C)/C(=C\C(=O)OC)/OC,"[0, 1]"
C15713,KEGG,"{u'e-': 442, u'H': 59, u'C': 41, u'O': 10, u'N': 8}","InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1",1,"[58, 59, 60, 61, 62, 63, 64, 65]","[11.94, 6.6, 5.55, 4.97, 4.07, 3.55, 3.04]",CO[C@@H](Cc1ccccc1)[C@@H](C)C=C(C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](C)[C@@H](NC(=O)C(=CC)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15714,KEGG,"{u'e-': 388, u'H': 54, u'C': 38, u'O': 8, u'N': 6}","InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1",1,"[53, 54, 55, 56, 57, 58, 59, 60]","[12.6, 5.16, 4.45, 3.96, 3.45, 2.4, 1.43]",C/C=C/C=C/C=C/C=C/C=C/C=CC=CC(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15715,KEGG,"{u'e-': 396, u'H': 56, u'C': 39, u'O': 8, u'N': 6}","InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1",1,"[55, 56, 57, 58, 59, 60, 61, 62]","[12.6, 5.16, 4.45, 3.96, 3.45, 2.4, 1.43]",CC/C=C/C=C/C=C/C=C/C=C/C=CC=CC(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15716,KEGG,"{u'e-': 402, u'H': 56, u'C': 40, u'O': 8, u'N': 6}","InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1",1,"[55, 56, 57, 58, 59, 60, 61, 62]","[12.6, 5.16, 4.45, 3.96, 3.45, 2.4, 1.43]",C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC=CC(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15717,KEGG,"{u'e-': 702, u'H': 109, u'C': 70, u'O': 20, u'N': 2}","InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63-,66?,67-,68+,69+,70-/m0/s1",4,"[105, 106, 107, 108, 109, 110, 111]","[13.25, 12.24, 10.78, 9.84, 5.98, 1.3]",CC(/C=C/CCC=CC=CC=CC=CC(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCC[NH3+],"[-3, -2, -1, 0, 1, 2, 3]"
C15718,KEGG,"{u'e-': 708, u'H': 83, u'C': 55, u'O': 22, u'N': 17}","InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1",1,"[82, 83, 84, 85, 86, 87, 88, 89, 90]","[11.89, 4.75, 4.26, 3.89, 3.58, 3.28, 2.97, 2.55]",C[C@@H](O)[C@@H]1[NH+]=C([O-])[C@@H]([NH+]=C([O-])[C@H](CCCN(O)C=O)[NH+]=C([O-])[C@H](CCCCNC1=O)[NH+]=C([O-])[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)[NH+]=C([O-])[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H](CO)[NH+]=C([O-])[C@@H]1CCN=c2n1c1cc(O)c(O)cc1cc2NC(=O)CCC(=O)[O-])[C@@H](C)O,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C15719,KEGG,"{u'e-': 302, u'H': 40, u'C': 21, u'O': 11, u'N': 7}","InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1",5,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[9.59, 9.1, 8.71, 8.34, 7.89, 3.97, 3.41, 2.88]",C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H]([NH3+])CCCN(O)C=O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15720,KEGG,"{u'e-': 238, u'H': 39, u'C': 27, u'O': 2, u'N': 3}","InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)",0,"[39, 40, 41]","[5.2, 3.15]",CC(C)C1N(C)c2c3c(CC(CO)NC1=O)c[nH]c3c(cc2)C(C)(CCC=C(C)C)C=C,"[0, 1, 2]"
C15721,KEGG,"{u'e-': 574, u'C': 50, u'H': 62, u'O': 12, u'N': 12, u'S': 2}","InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1",2,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[8.81, 8.21, 3.56, 2.96, 1.27, 0.83, 0.46, 0.02]",CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c1nc3ccccc3nc1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3nc1)C(=O)N[C@@H](C)C(=O)N2C,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15722,KEGG,"{u'e-': 582, u'C': 51, u'H': 64, u'O': 12, u'N': 12, u'S': 2}","InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1",2,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[8.81, 8.21, 3.62, 3.02, 1.3, 0.86, 0.48, 0.04]",CSC1SCC2N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c1nc2ccccc2nc1)NC(=O)c1nc2ccccc2nc1,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15723,KEGG,"{u'e-': 406, u'H': 56, u'C': 37, u'O': 9, u'N': 8}","InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1",2,"[54, 55, 56, 57, 58, 59, 60, 61]","[12.74, 9.5, 4.96, 4.49, 4.09, 3.64, 3.13]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N=C[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15724,KEGG,"{u'e-': 422, u'H': 54, u'C': 40, u'O': 9, u'N': 8}","InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1",2,"[52, 53, 54, 55, 56, 57, 58, 59]","[12.74, 9.5, 4.95, 4.48, 4.08, 3.63, 3.12]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N=C[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15725,KEGG,"{u'e-': 430, u'H': 56, u'C': 41, u'O': 9, u'N': 8}","InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1",2,"[54, 55, 56, 57, 58, 59, 60, 61]","[12.74, 9.5, 4.97, 4.5, 4.09, 3.64, 3.13]",CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N=C[C@H](Cc2ccc(C)cc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15726,KEGG,"{u'e-': 212, u'H': 30, u'C': 13, u'O': 8, u'N': 6}","InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1",4,"[26, 27, 28, 29, 30, 31]","[13.44, 12.54, 9.16, 8.5, 3.43]",NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H]([NH3+])[C@@H](O)C[C@H](O)[C@H]([NH3+])CO)C(=O)N,"[-2, -1, 0, 1, 2, 3]"
C15727,KEGG,"{u'e-': 606, u'C': 48, u'H': 56, u'O': 12, u'N': 10, u'S': 6}","InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)",2,"[54, 55, 56, 57, 58, 59, 60]","[8.34, 7.74, 4.39, 3.79, 1.56, 0.96]",CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CNC(=O)C(CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C,"[-2, -1, 0, 1, 2, 3, 4]"
C15728,KEGG,"{u'e-': 468, u'H': 71, u'C': 49, u'O': 12, u'N': 1}","InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41-,42?,44-,45?,46+,47-,49+/m1/s1",1,"[70, 71, 72]","[13.11, 0.12]",CO[C@H]1[C@H](O[C@@H]2C=CC=Cc3coc(n3)C(C)C(CC(O)/C=C/C=C/C=C\C(C)C(OC(=O)C=CC=C/C=C\C(=C\C2C)\C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC,"[-1, 0, 1]"
C15729,KEGG,"{u'e-': 460, u'H': 69, u'C': 48, u'O': 12, u'N': 1}","InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41-,43-,44?,45+,46-,48+/m1/s1",1,"[68, 69, 70]","[13.09, 0.12]",CO[C@H]1[C@H](O[C@@H]2C=CC=Cc3coc(n3)C(C)C(O)CC(O)/C=C/C=C/C=C\C(C)C(OC(=O)C=CC=C/C=C\C(=C\C2C)\C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC,"[-1, 0, 1]"
C15730,KEGG,"{u'e-': 452, u'H': 67, u'C': 47, u'O': 12, u'N': 1}","InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39-,40?,42-,43+,44-,45?,47+/m1/s1",2,"[65, 66, 67, 68]","[13.25, 12.22, 0.12]",COC1CC(O)/C=C/C=C/C=C\C(C)C(OC(=O)C=CC=C/C=C\C(=C\C(C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=Cc2coc(n2)C1C)\C)C(C)C(O)CC(C)O,"[-2, -1, 0, 1]"
C15731,KEGG,"{u'e-': 452, u'H': 67, u'C': 47, u'O': 12, u'N': 1}","InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40-,42-,43-,44?,45+,47+/m1/s1",2,"[65, 66, 67, 68]","[13.24, 12.29, 0.12]",CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@@H]2C=CC=Cc3coc(n3)C(C)C(O)CC(O)/C=C/C=C/C=C\C(C)C(OC(=O)C=CC=C/C=C\C(=C\C2C)\C)C(C)C(O)CC(C)O)[C@@H]1O,"[-2, -1, 0, 1]"
C15732,KEGG,"{u'e-': 444, u'H': 65, u'C': 46, u'O': 12, u'N': 1}","InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39-,41-,42+,43-,44?,46+/m1/s1",2,"[63, 64, 65, 66]","[13.22, 12.22, 0.12]",CC(O)CC(O)C(C)C1OC(=O)C=CC=C/C=C\C(=C\C(C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C=CC=Cc2coc(n2)C(C)C(O)CC(O)/C=C/C=C/C=C\C1C)\C,"[-2, -1, 0, 1]"
C15733,KEGG,"{u'e-': 374, u'H': 57, u'C': 41, u'O': 8, u'N': 1}","InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+",0,"[57, 58]",[0.13],COC1CC(O)/C=C/C=C/C=C\C(C)C(OC(=O)C=CC=C/C=C\C(=C\C(C)C(O)C=CC=Cc2coc(n2)C1C)\C)C(C)C(O)CC(C)O,"[0, 1]"
C15734,KEGG,"{u'e-': 396, u'C': 35, u'H': 50, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1",2,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[8.3, 7.69, 3.82, 3.2, 1.76, 1.34, 0.98, 0.55]",CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15735,KEGG,"{u'e-': 404, u'C': 37, u'H': 46, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1",2,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[8.25, 7.64, 3.86, 3.24, 1.7, 1.27, 0.9, 0.46]",CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15736,KEGG,"{u'e-': 412, u'C': 38, u'H': 48, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1",2,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[8.27, 7.66, 3.85, 3.22, 1.73, 1.3, 0.94, 0.5]",CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15737,KEGG,"{u'e-': 412, u'C': 38, u'H': 48, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1",2,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[8.27, 7.66, 3.87, 3.25, 1.71, 1.28, 0.92, 0.48]",CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15738,KEGG,"{u'e-': 404, u'C': 36, u'H': 52, u'O': 6, u'N': 8, u'S': 2}","InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1",2,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[8.3, 7.69, 3.84, 3.22, 1.77, 1.34, 0.99, 0.55]",CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15739,KEGG,"{u'e-': 294, u'H': 42, u'C': 27, u'O': 6, u'N': 6}","InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1",1,"[41, 42]",[13.31],CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C,"[-1, 0]"
C15740,KEGG,"{u'e-': 348, u'H': 57, u'C': 33, u'O': 9, u'N': 3}","InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1",0,[57],[],CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C,[0]
C15741,KEGG,"{u'e-': 656, u'C': 55, u'H': 55, u'O': 16, u'N': 16, u'S': 2}","InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-",3,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[8.22, 7.62, 7.16, 6.66, 5.66, 4.52, 3.89, 2.51]",COC1NC(=O)c2c(C)oc(n2)C(=CC(C)O)NC(=O)C(NC(=O)c2csc(n2)c2c(nc(cc2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)c2c(C)oc(n2)C(=C)NC(=O)C(=C)[NH+]=C(O)c2c(C)oc(n2)C(=CC)NC(=O)c2csc1n2)C(C)O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C15742,KEGG,"{u'e-': 514, u'H': 72, u'C': 46, u'O': 12, u'N': 10}","InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)",1,"[71, 72, 73, 74, 75, 76, 77, 78]","[11.88, 5.73, 4.71, 4.23, 3.82, 3.4, 2.86]",CCCCCC(=O)NC(CC(=O)[O-])C(=O)NC1C(C)OC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CCCNC(=[NH2+])N)NC1=O)C2=O)C(C)C,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15743,KEGG,"{u'e-': 494, u'C': 40, u'H': 63, u'O': 14, u'N': 9, u'S': 1}","InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)",2,"[61, 62, 63, 64, 65, 66, 67]","[13.61, 11.88, 4.67, 4.08, 3.42, 2.67]",CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)[O-])C(C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4]"
C15744,KEGG,"{u'e-': 610, u'H': 75, u'C': 56, u'O': 17, u'N': 9}","InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1",1,"[74, 75, 76, 77, 78, 79, 80, 81]","[12.66, 4.73, 4.25, 3.87, 3.51, 3.11, 2.63]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15745,KEGG,"{u'e-': 614, u'H': 79, u'C': 56, u'O': 17, u'N': 9}","InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)",1,"[78, 79, 80, 81, 82, 83, 84, 85]","[12.66, 4.76, 4.29, 3.92, 3.55, 3.15, 2.67]",CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(NC(=O)C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C15746,KEGG,"{u'e-': 556, u'H': 68, u'C': 52, u'O': 15, u'N': 8}","InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1",2,"[66, 67, 68, 69, 70, 71, 72, 73]","[12.64, 9.5, 4.72, 4.22, 3.8, 3.34, 2.8]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15747,KEGG,"{u'e-': 560, u'H': 72, u'C': 52, u'O': 15, u'N': 8}","InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)",2,"[70, 71, 72, 73, 74, 75, 76, 77]","[12.64, 9.5, 4.75, 4.27, 3.86, 3.39, 2.86]",CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15748,KEGG,"{u'e-': 572, u'H': 72, u'C': 54, u'O': 15, u'N': 8}","InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1",2,"[70, 71, 72, 73, 74, 75, 76, 77]","[12.64, 9.5, 4.73, 4.24, 3.82, 3.35, 2.82]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15749,KEGG,"{u'e-': 576, u'H': 76, u'C': 54, u'O': 15, u'N': 8}","InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)",2,"[74, 75, 76, 77, 78, 79, 80, 81]","[12.64, 9.5, 4.76, 4.28, 3.87, 3.4, 2.87]",CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15750,KEGG,"{u'e-': 548, u'H': 74, u'C': 51, u'O': 14, u'N': 8}","InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1",2,"[72, 73, 74, 75, 76, 77, 78, 79]","[12.64, 9.5, 4.78, 4.3, 3.89, 3.42, 2.89]",CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C15751,KEGG,"{u'e-': 336, u'H': 51, u'C': 30, u'O': 7, u'N': 7}","InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)",2,"[49, 50, 51, 52, 53, 54, 55]","[11.52, 9.75, 5.85, 4.88, 3.83, 2.44]",CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2c3[nH]cnc3ncn2)OC1C(O)CO,"[-2, -1, 0, 1, 2, 3, 4]"
C15752,KEGG,"{u'e-': 660, u'H': 108, u'C': 67, u'O': 18, u'N': 1}","InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36-",3,"[105, 106, 107, 108]","[13.22, 12.22, 9.9]",CC1OC(OC2C/C=C(/CCC=C)\CC/C=C/C(O)C(C)C(O)C(C)/C=C/C=C/C=C/C=C/C=C/CCC(=O)OC(CC(O)CC(O)CC(O)C/C=C/C(O)CC(O)CC(O)CC(=O)C2C)/C=C/CC(O)/C=C/CC(O)CCC[NH3+])C(O)C(O)C1O,"[-2, -1, 0, 1]"
C15753,KEGG,"{u'e-': 170, u'H': 30, u'C': 18, u'O': 4}","InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1",0,[30],[],CO[C@H]1/C=C/[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC/C=C/1\C,[0]
C15754,KEGG,"{u'e-': 336, u'H': 51, u'C': 30, u'O': 7, u'N': 7}","InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20-,23+,25+,26-,27-,30-/m0/s1",2,"[49, 50, 51, 52, 53, 54, 55]","[11.52, 9.75, 5.85, 4.88, 3.83, 2.44]",CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2c3[nH]cnc3ncn2)O[C@H]1[C@@H](O)CO,"[-2, -1, 0, 1, 2, 3, 4]"
C15755,KEGG,"{u'e-': 288, u'H': 50, u'C': 28, u'O': 8, u'N': 1}","InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3",3,"[47, 48, 49, 50]","[12.8, 9.35, 7.67]",CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)[NH+](C)C)C(C)CC(C)C(=O)CCC1(C)O,"[-2, -1, 0, 1]"
C15756,KEGG,"{u'e-': 342, u'H': 61, u'C': 35, u'O': 8, u'N': 1}","InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16-",1,"[60, 61, 62, 63]","[13.81, 4.77, 2.39]",CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)/C=C/C=C(\COC)/CCC(O)C(O)CC(O)CNC1=O,"[-1, 0, 1, 2]"
C15757,KEGG,"{u'e-': 356, u'H': 59, u'C': 34, u'O': 9, u'N': 3}","InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1",0,[59],[],CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C,[0]
C15758,KEGG,"{u'e-': 246, u'H': 33, u'C': 25, u'O': 7, u'N': 1}","InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1",1,"[32, 33]",[12.11],C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)C=CC(=C[C@@H](NC(=O)C(=O)C)[C@](C)(C(=O)O2)C1=O)C)/C,"[-1, 0]"
C15759,KEGG,"{u'e-': 398, u'H': 51, u'C': 41, u'O': 11, u'N': 2}","InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3",5,"[46, 47, 48, 49, 50, 51, 52]","[13.88, 13.34, 12.74, 8.26, 7.67, 6.99]",CC1OC1C1OC1(C)c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(c([O-])c(cc2C2CC(C(O)C(C)O2)[NH+](C)C)C2CC(C)(C(O)C(C)O2)[NH+](C)C)C1=O,"[-4, -3, -2, -1, 0, 1, 2]"
C15760,KEGG,"{u'e-': 274, u'H': 45, u'C': 25, u'O': 9, u'N': 1}","InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17?,18+,19-,20-,21-,23+,25-/m1/s1",1,"[44, 45, 46]","[12.5, 2.87]",COCC(C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC,"[-1, 0, 1]"
C15761,KEGG,"{u'e-': 470, u'H': 75, u'C': 46, u'O': 14, u'N': 1}","InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42?,43-,46-/m1/s1",3,"[72, 73, 74, 75]","[13.73, 11.85, 11.19]",CC[C@H]1[C@@H](O)[C@H](C)C/C(=C/C=C/[C@H](OC)C(OC(=O)C(=CC(=C[C@@H](C)[C@H]1O)C)OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(=O)N)[C@@H](C)O2)[C@H](C)[C@H](O1)/C=C/C)/C,"[-3, -2, -1, 0]"
C15762,KEGG,"{u'e-': 428, u'H': 63, u'C': 39, u'O': 12, u'N': 5}","InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b9-8+,12-10+,18-14+/t24-,25-,26?,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1",2,"[61, 62, 63, 64, 65, 66, 67]","[12.67, 12.01, 6.43, 3.85, 2.88, 2.0]",CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](CC(O)CCCC=CC=CC=CC(=O)NC(CCCNC(=[NH2+])N)C(=O)[O-])C1(C)C,"[-2, -1, 0, 1, 2, 3, 4]"
C15763,KEGG,"{u'e-': 586, u'C': 52, u'H': 60, u'O': 14, u'N': 10, u'S': 2}","InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)",2,"[58, 59, 60, 61, 62, 63, 64]","[8.34, 7.74, 4.12, 3.52, 1.25, 0.64]",CC1CC21N(C)C(=O)C1CSSCC(N(C)C(=O)C(C)NC(=O)C(COC2=O)NC(=O)c2nc3ccccc3cc2O)C(=O)N(C)C2(CC2C)C(=O)OCC(NC(=O)c2nc3ccccc3cc2O)C(=O)NC(C)C(=O)N1C,"[-2, -1, 0, 1, 2, 3, 4]"
C15764,KEGG,"{u'e-': 594, u'C': 53, u'H': 62, u'O': 14, u'N': 10, u'S': 2}","InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)",2,"[60, 61, 62, 63, 64, 65, 66]","[8.34, 7.74, 4.18, 3.58, 1.29, 0.68]",CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C1(CC1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O,"[-2, -1, 0, 1, 2, 3, 4]"
C15765,KEGG,"{u'e-': 112, u'H': 15, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/t7-,8+,9+/m1/s1",0,"[15, 16]",[4.62],CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)[O-],"[-1, 0]"
C15766,KEGG,"{u'e-': 460, u'H': 76, u'C': 48, u'O': 12}","InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+",3,"[73, 74, 75, 76]","[13.62, 12.76, 11.74]",CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)/CC(C)C1CC(O)C(C)/C=C/C=C/CC(C)C(=O)CC2CCC(C)C(O)(CC=C(C)C=C(C)C(=O)C(=O)CC(C)C(=O)O1)O2,"[-3, -2, -1, 0]"
C15767,KEGG,"{u'e-': 124, u'H': 15, u'C': 9, u'O': 5, u'N': 2}","InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1",1,"[14, 15, 16, 17, 18, 19]","[9.54, 6.43, 4.6, 3.91, 2.14]",[NH3+][C@@H](CCC(=O)NCCCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C15768,KEGG,"{u'e-': 196, u'H': 19, u'C': 15, u'O': 10, u'N': 1}","InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14?,15?/m1/s1",3,"[16, 17, 18, 19]","[13.2, 12.21, 7.85]",COc1cc2c(cc1)N(O)C(=O)C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2,"[-3, -2, -1, 0]"
C15769,KEGG,"{u'e-': 86, u'H': 7, u'C': 8, u'O': 3, u'N': 1}","InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)",1,"[6, 7, 8]","[11.46, 1.14]",OC1Oc2ccccc2NC1=O,"[-1, 0, 1]"
C15770,KEGG,"{u'e-': 94, u'H': 7, u'C': 8, u'O': 4, u'N': 1}","InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H",2,"[5, 6, 7]","[10.81, 7.89]",OC1Oc2ccccc2N(O)C1=O,"[-2, -1, 0]"
C15771,KEGG,"{u'e-': 102, u'H': 7, u'C': 8, u'O': 5, u'N': 1}","InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H",3,"[4, 5, 6, 7]","[10.86, 9.6, 7.83]",OC1Oc2c(ccc(O)c2)N(O)C1=O,"[-3, -2, -1, 0]"
C15772,KEGG,"{u'e-': 180, u'H': 17, u'C': 14, u'O': 9, u'N': 1}","InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14+/m1/s1",3,"[14, 15, 16, 17]","[13.2, 12.21, 7.9]",OC[C@H]1O[C@@H](O[C@@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C15773,KEGG,{},,0,[0],[],,[0]
C15774,KEGG,{},,0,[0],[],,[0]
C15775,KEGG,{},,0,[0],[],,[0]
C15776,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1",0,[48],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3,[0]
C15777,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1",0,[46],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C15778,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1",0,[44],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,[0]
C15780,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1",0,[44],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15781,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23?,24-,25+,26+,27+,28-/m1/s1",0,[46],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15782,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22?,23+,25?,26?,27?,28+,29-/m1/s1",0,[48],[],C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)\C(C)C,[0]
C15783,KEGG,"{u'e-': 228, u'H': 46, u'C': 29, u'O': 1}","InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25?,26?,27?,28+,29-/m1/s1",0,[46],[],C/C=C(/CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)\C(C)C,[0]
C15784,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1",0,[48],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15785,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1",0,[46],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15786,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25?,26+,27+,28-/m1/s1",0,[48],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15787,KEGG,"{u'e-': 226, u'H': 50, u'C': 28, u'O': 1}","InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25?,26+,27+,28-/m1/s1",0,[50],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15788,KEGG,"{u'e-': 234, u'H': 50, u'C': 28, u'O': 2}","InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23?,24+,25-,26+,27-,28-/m1/s1",0,[50],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15789,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23?,24+,25-,27-,28-/m1/s1",0,[48],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15790,KEGG,"{u'e-': 240, u'H': 48, u'C': 28, u'O': 3}","InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22?,23+,24-,25+,27-,28-/m1/s1",0,[48],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15791,KEGG,"{u'e-': 248, u'H': 48, u'C': 28, u'O': 4}","InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23+,25+,26+,27+,28+/m0/s1",1,"[47, 48]",[13.64],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15792,KEGG,"{u'e-': 246, u'H': 46, u'C': 28, u'O': 4}","InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21?,22-,23+,25+,26+,27+,28+/m0/s1",1,"[45, 46]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15793,KEGG,"{u'e-': 248, u'H': 48, u'C': 28, u'O': 4}","InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21?,22-,23+,25+,26+,27+,28+/m0/s1",1,"[47, 48]",[13.64],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15794,KEGG,"{u'e-': 256, u'H': 48, u'C': 28, u'O': 5}","InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1",1,"[47, 48]",[13.45],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15795,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24?,25+,26+,27+,28-/m1/s1",0,[48],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15796,KEGG,"{u'e-': 230, u'H': 46, u'C': 28, u'O': 2}","InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24?,25+,26+,27+,28-/m1/s1",0,[46],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15797,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24?,25+,26+,27+,28-/m1/s1",0,[48],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15798,KEGG,"{u'e-': 234, u'H': 50, u'C': 28, u'O': 2}","InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24?,25+,26+,27+,28-/m1/s1",0,[50],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C15799,KEGG,"{u'e-': 242, u'H': 50, u'C': 28, u'O': 3}","InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",1,"[49, 50]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15800,KEGG,"{u'e-': 240, u'H': 48, u'C': 28, u'O': 3}","InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",1,"[47, 48]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15801,KEGG,"{u'e-': 242, u'H': 50, u'C': 28, u'O': 3}","InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",1,"[49, 50]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15802,KEGG,"{u'e-': 250, u'H': 50, u'C': 28, u'O': 4}","InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1",1,"[49, 50]",[13.46],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15803,KEGG,"{u'e-': 258, u'H': 50, u'C': 28, u'O': 5}","InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1",1,"[49, 50]",[13.44],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C15804,KEGG,{},,0,[0],[],,[0]
C15805,KEGG,{},,0,[0],[],,[0]
C15806,KEGG,{},,0,[0],[],,[0]
C15807,KEGG,{},,0,[0],[],,[0]
C15808,KEGG,"{u'e-': 244, u'H': 45, u'C': 29, u'O': 3}","InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1",0,"[45, 46]",[4.59],C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(=O)[O-],"[-1, 0]"
C15809,KEGG,"{u'e-': 38, u'H': 3, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)",0,"[3, 4, 5]","[3.93, 3.27]",[O-]C(=O)C=[NH2+],"[0, 1, 2]"
C15810,KEGG,{},,0,[0],[],,[0]
C15811,KEGG,{},,0,[0],[],,[0]
C15812,KEGG,{},,0,[0],[],,[0]
C15813,KEGG,{},,0,[0],[],,[0]
C15814,KEGG,{},,0,[0],[],,[0]
C15815,KEGG,{},,0,[0],[],,[0]
C15816,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,27-,28+/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@@H]1CC3,[0]
C15817,KEGG,"{u'e-': 426, u'C': 40, u'H': 46, u'O': 8, u'N': 6, u'S': 2}","InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26H,7-10,15-16,41-42H2,1-6H3,(H6,43,44,45,46,47,48,49,50,51,52,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1",2,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[9.43, 8.83, 4.93, 4.42, 4.01, 3.55, 2.49, 1.89]",CC(SC[C@H]([NH3+])C(=O)[O-])C1=C(C)C2=CC3=NC(=Cc4c(C)c(CCC(=O)[O-])c([nH]4)C=c4[nH]c(=CC1=N2)c(C)c4CCC(=O)[O-])C(=C3C(C)SC[C@H]([NH3+])C(=O)[O-])C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15818,KEGG,"{u'e-': 168, u'H': 28, u'C': 18, u'O': 4}","InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1",1,"[27, 28]",[13.89],CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC,"[-1, 0]"
C15819,KEGG,"{u'e-': 670, u'C': 56, u'H': 70, u'O': 23, u'N': 9, u'S': 1}","InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1",2,"[68, 69, 70, 71, 72, 73, 74]","[12.44, 10.13, 4.46, 3.93, 3.41, 2.7]",CCCCCOc1ccc(cc1)c1cc(no1)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1cc(OS(=O)(=O)[O-])c(O)cc1)[C@H](O)CC(=O)N,"[-3, -2, -1, 0, 1, 2, 3]"
C15820,KEGG,{},,0,[0],[],,[0]
C15821,KEGG,"{u'e-': 414, u'H': 61, u'C': 39, u'O': 14, u'N': 1}","InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1",4,"[57, 58, 59, 60, 61, 62]","[13.63, 12.74, 11.83, 9.11, 3.67]",CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(=O)[O-])C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C15822,KEGG,"{u'e-': 398, u'H': 57, u'C': 37, u'O': 14, u'N': 1}","InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1",4,"[53, 54, 55, 56, 57, 58]","[13.63, 12.74, 11.83, 9.11, 3.67]",CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)/C=C/C=C/C=C/C=C/C[C@@H](C)OC1=O)O2)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C15823,KEGG,"{u'e-': 258, u'H': 41, u'C': 27, u'O': 6, u'N': 1}","InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1",2,"[39, 40, 41, 42]","[13.43, 9.6, 1.39]",CO[C@H]1CCC=C(C)C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)/C=C(\C)/[C@@H]1O)c2,"[-2, -1, 0, 1]"
C15824,KEGG,"{u'e-': 440, u'C': 32, u'H': 52, u'O': 13, u'N': 11, u'S': 1}","InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[11.97, 5.61, 5.02, 4.51, 4.09, 3.74, 3.38, 2.9]",C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](NC=O)(NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C2=O)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C15825,KEGG,{},,0,[0],[],,[0]
C15826,KEGG,{},,0,[0],[],,[0]
C15827,KEGG,{},,0,[0],[],,[0]
C15828,KEGG,{},,0,[0],[],,[0]
C15829,KEGG,{},,0,[0],[],,[0]
C15830,KEGG,{},,0,[0],[],,[0]
C15831,KEGG,{},,0,[0],[],,[0]
C15834,KEGG,"{u'e-': 416, u'H': 69, u'C': 43, u'O': 11}","InChI=1S/C43H70O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-31,33-34,36-38,45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1",1,"[68, 69, 70]","[13.75, 4.5]",CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(=O)[O-],"[-2, -1, 0]"
C15835,KEGG,{},,0,[0],[],,[0]
C15838,KEGG,{},,0,[0],[],,[0]
C15839,KEGG,{},,0,[0],[],,[0]
C15840,KEGG,{},,0,[0],[],,[0]
C15841,KEGG,{},,0,[0],[],,[0]
C15842,KEGG,"{u'e-': 316, u'H': 44, u'C': 32, u'O': 9, u'N': 1}","InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)33(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+,27+,29-,31-/m1/s1",1,"[43, 44, 45, 46]","[13.14, 4.37, 3.63]",CC(C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C=C(C)C=CC=CC=CC=CC(=O)C1C(=O)C(CCC(=O)[O-])N(C)C1=O,"[-2, -1, 0, 1]"
C15844,KEGG,"{u'e-': 556, u'H': 88, u'C': 54, u'O': 18}","InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46+,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1",4,"[84, 85, 86, 87, 88]","[13.41, 12.88, 11.95, 11.37]",CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)C=C/C=C/[C@H](C)[C@H](OC(=O)C=C/C=C/[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1,"[-4, -3, -2, -1, 0]"
C15845,KEGG,{},,0,[0],[],,[0]
C15846,KEGG,"{u'e-': 264, u'H': 39, u'C': 27, u'O': 7, u'N': 1}","InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1",1,"[38, 39, 40]","[13.81, 3.53]",CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@@H](C)[C@@H]1O)/C(=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)/C,"[-1, 0, 1]"
C15847,KEGG,"{u'e-': 476, u'H': 81, u'C': 47, u'O': 14}","InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1",4,"[77, 78, 79, 80, 81, 82]","[13.11, 11.84, 11.08, 10.52, 4.39]",CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C(=O)[O-])[C@@H](C)C[C@H]1C,"[-5, -4, -3, -2, -1, 0]"
C15848,KEGG,{},,0,[0],[],,[0]
C15849,KEGG,{},,0,[0],[],,[0]
C15850,KEGG,"{u'e-': 480, u'H': 62, u'C': 41, u'O': 11, u'N': 12}","InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1",1,"[61, 62, 63, 64, 65, 66, 67, 68, 69]","[11.92, 5.14, 4.6, 4.19, 3.87, 3.56, 3.22, 2.77]",CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C15851,KEGG,{},,0,[0],[],,[0]
C15852,KEGG,{},,0,[0],[],,[0]
C15853,KEGG,"{u'e-': 80, u'H': 20, u'C': 7, u'N': 3}","InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+",3,"[17, 18, 19, 20]","[10.48, 9.88, 7.58]",[NH3+]CCCC=[NH+]CCC[NH3+],"[0, 1, 2, 3]"
C15854,KEGG,{},,0,[0],[],,[0]
C15855,KEGG,{},,0,[0],[],,[0]
C15856,KEGG,{},,0,[0],[],,[0]
C15857,KEGG,"{u'e-': 300, u'H': 60, u'C': 40}","InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-",0,[60],[],CC(=CCC/C(=C/CC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/CC/C=C(\C)/CCC=C(C)C)\C)/C)/C)C,[0]
C15858,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-",0,[56],[],CC(=CCC/C(=C/C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)/CCC=C(C)C)/C)\C)/C)C,[0]
C15859,KEGG,"{u'e-': 306, u'H': 58, u'C': 40, u'O': 1}","InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+",0,[58],[],C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)/CCCC(C)(C)O,[0]
C15860,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+",0,[56],[],C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)/C=C/CC(C)(C)O,[0]
C15861,KEGG,"{u'e-': 392, u'H': 68, u'C': 46, u'O': 6}","InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1",2,"[66, 67, 68]","[13.2, 12.21]",C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C)/CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C15862,KEGG,{},,0,[0],[],,[0]
C15863,KEGG,{},,0,[0],[],,[0]
C15864,KEGG,{},,0,[0],[],,[0]
C15865,KEGG,{},,0,[0],[],,[0]
C15866,KEGG,{},,0,[0],[],,[0]
C15867,KEGG,"{u'e-': 294, u'H': 54, u'C': 40}","InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",0,[54],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C)/C)C,[0]
C15868,KEGG,{},,0,[0],[],,[0]
C15869,KEGG,{},,0,[0],[],,[0]
C15870,KEGG,"{u'e-': 306, u'H': 58, u'C': 40, u'O': 1}","InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[58],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C,[0]
C15871,KEGG,{},,0,[0],[],,[0]
C15872,KEGG,{},,0,[0],[],,[0]
C15873,KEGG,{},,0,[0],[],,[0]
C15874,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C)/C)C,[0]
C15875,KEGG,{},,0,[0],[],,[0]
C15876,KEGG,{},,0,[0],[],,[0]
C15877,KEGG,"{u'e-': 312, u'H': 58, u'C': 41, u'O': 1}","InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+",0,[58],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C,[0]
C15878,KEGG,"{u'e-': 322, u'H': 60, u'C': 41, u'O': 2}","InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+",0,[60],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C,[0]
C15879,KEGG,"{u'e-': 320, u'H': 58, u'C': 41, u'O': 2}","InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+",0,[58],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C)/C,[0]
C15880,KEGG,{},,0,[0],[],,[0]
C15881,KEGG,"{u'e-': 328, u'H': 60, u'C': 42, u'O': 2}","InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+",0,[60],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C)/C,[0]
C15882,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+",2,"[44, 45, 46]","[11.65, 9.78]",CC(C)CCCC(C)CCCC(C)CCCC(=CCc1c(O)c(C)cc(O)c1)C,"[-2, -1, 0]"
C15883,KEGG,"{u'e-': 232, u'H': 48, u'C': 28, u'O': 2}","InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+",2,"[46, 47, 48]","[11.85, 10.02]",CC(C)CCCC(C)CCCC(C)CCCC(=CCc1cc(O)c(C)c(C)c1O)C,"[-2, -1, 0]"
C15884,KEGG,"{u'e-': 334, u'H': 58, u'C': 42, u'O': 3}","InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+",0,[58],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C=CC(=O)C(C)(C)OC)/C)/C)/C,[0]
C15885,KEGG,"{u'e-': 340, u'H': 56, u'C': 42, u'O': 4}","InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+",0,[56],[],COC(C)(C)C(=O)C=CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C=CC(=O)C(C)(C)OC)/C)/C)C,[0]
C15886,KEGG,"{u'e-': 314, u'H': 60, u'C': 41, u'O': 1}","InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+",0,[60],[],COC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C,[0]
C15887,KEGG,"{u'e-': 324, u'H': 62, u'C': 41, u'O': 2}","InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+",0,[62],[],COC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C,[0]
C15888,KEGG,"{u'e-': 332, u'H': 64, u'C': 42, u'O': 2}","InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+",0,[64],[],COC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)OC)/C)/C)/C,[0]
C15889,KEGG,{},,0,[0],[],,[0]
C15890,KEGG,{},,0,[0],[],,[0]
C15891,KEGG,{},,0,[0],[],,[0]
C15892,KEGG,"{u'e-': 308, u'H': 60, u'C': 40, u'O': 1}","InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[60],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C,[0]
C15893,KEGG,{},,0,[0],[],,[0]
C15894,KEGG,{},,0,[0],[],,[0]
C15895,KEGG,"{u'e-': 316, u'H': 62, u'C': 41, u'O': 1}","InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+",0,[62],[],COC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C,[0]
C15897,KEGG,{},,0,[0],[],,[0]
C15898,KEGG,"{u'e-': 306, u'H': 58, u'C': 40, u'O': 1}","InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[58],[],CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C)/C)C,[0]
C15899,KEGG,{},,0,[0],[],,[0]
C15900,KEGG,"{u'e-': 314, u'H': 60, u'C': 41, u'O': 1}","InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+",0,[60],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C,[0]
C15901,KEGG,{},,0,[0],[],,[0]
C15902,KEGG,"{u'e-': 324, u'H': 62, u'C': 41, u'O': 2}","InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+",0,[62],[],COC(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(C)O)/C)/C)/C,[0]
C15903,KEGG,"{u'e-': 320, u'H': 58, u'C': 41, u'O': 2}","InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[58],[],COC(C)(C)C(=O)C=CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C15904,KEGG,{},,0,[0],[],,[0]
C15905,KEGG,"{u'e-': 330, u'H': 60, u'C': 41, u'O': 3}","InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+",0,[60],[],COC(C)(C)C(=O)C=CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(C)O)/C)/C)C,[0]
C15906,KEGG,{},,0,[0],[],,[0]
C15907,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",0,[58],[],CC(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)/C,[0]
C15908,KEGG,"{u'e-': 292, u'H': 52, u'C': 40}","InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+",0,[52],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)/C)C,[0]
C15910,KEGG,"{u'e-': 294, u'H': 54, u'C': 40}","InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+",0,[54],[],CC(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C)/C)/C)/C,[0]
C15911,KEGG,"{u'e-': 302, u'H': 54, u'C': 40, u'O': 1}","InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+",0,[54],[],C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)\C)\C)/CCCC(C)(C)O,[0]
C15912,KEGG,{},,0,[0],[],,[0]
C15913,KEGG,{},,0,[0],[],,[0]
C15914,KEGG,"{u'e-': 388, u'H': 64, u'C': 46, u'O': 6}","InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1",2,"[62, 63, 64]","[13.2, 12.21]",C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)\C)\C)/CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C15915,KEGG,"{u'e-': 232, u'H': 50, u'C': 29, u'O': 1}","InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1",0,[50],[],CC(C)CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3,[0]
C15916,KEGG,{},,0,[0],[],,[0]
C15917,KEGG,{},,0,[0],[],,[0]
C15918,KEGG,{},,0,[0],[],,[0]
C15919,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1",1,"[55, 56]",[13.54],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O,"[-1, 0]"
C15920,KEGG,{},,0,[0],[],,[0]
C15921,KEGG,{},,0,[0],[],,[0]
C15922,KEGG,{},,0,[0],[],,[0]
C15923,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C15924,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m0/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@@H]1OC(OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15925,KEGG,"{u'e-': 314, u'C': 16, u'H': 23, u'O': 16, u'N': 5, u'P': 2}","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[13.93, 12.75, 12.11, 6.13, 4.94, 3.17, 1.74, 0.18]",Nc1nc2c(ncn2C2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C15926,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1",2,"[9, 10, 11, 12, 13]","[13.2, 12.22, 6.22, 1.16]",OC[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15927,KEGG,"{u'e-': 472, u'H': 53, u'C': 41, u'O': 12, u'N': 11}","InChI=1S/C41H53N11O12/c1-21(47-40(63)31-12-7-13-52(31)41(64)25(42)16-34(56)57)35(58)48-27(14-22-8-3-2-4-9-22)37(60)50-29(17-32(43)54)38(61)51-30(20-53)39(62)49-28(36(59)46-19-33(44)55)15-23-18-45-26-11-6-5-10-24(23)26/h2-6,8-11,18,21,25,27-31,45,53H,7,12-17,19-20,42H2,1H3,(H2,43,54)(H2,44,55)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,56,57)/t21-,25-,27-,28-,29-,30-,31-/m0/s1",0,"[53, 54, 55, 56, 57, 58, 59, 60, 61]","[5.14, 4.72, 4.4, 4.12, 3.85, 3.58, 3.26, 2.82]",C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C15928,KEGG,"{u'e-': 326, u'H': 54, u'C': 40, u'O': 4}","InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1",2,"[52, 53, 54]","[13.76, 13.15]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O,"[-2, -1, 0]"
C15929,KEGG,{},,0,[0],[],,[0]
C15930,KEGG,"{u'e-': 104, u'H': 11, u'C': 6, u'O': 7}","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)",2,"[9, 10, 11, 12]","[13.36, 12.59, 3.39]",OCC(O)C(O)C(O)C(O)C(=O)[O-],"[-3, -2, -1, 0]"
C15931,KEGG,{},,0,[0],[],,[0]
C15932,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38?/m0/s1",2,"[54, 55, 56]","[13.8, 13.21]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O,"[-2, -1, 0]"
C15933,KEGG,"{u'e-': 312, u'H': 56, u'C': 40, u'O': 2}","InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1",1,"[55, 56]",[13.54],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O,"[-1, 0]"
C15935,KEGG,"{u'e-': 406, u'H': 70, u'C': 48, u'O': 6}","InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42?,43+,44+,45-,46?/m0/s1",1,"[69, 70]",[12.95],CO[C@@H]1[C@H](C)OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)/C)/C)/C)C(C)(C)O)[C@@H](OC)[C@@H]1O,"[-1, 0]"
C15936,KEGG,{},,0,[0],[],,[0]
C15937,KEGG,"{u'e-': 414, u'H': 70, u'C': 48, u'O': 7}","InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42?,43+,44+,45-,46?/m0/s1",1,"[69, 70]",[12.95],CO[C@@H]1[C@H](C)OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)/C)/C)/C)C(C)(C)O)[C@@H](OC)[C@@H]1O,"[-1, 0]"
C15938,KEGG,{},,0,[0],[],,[0]
C15940,KEGG,"{u'e-': 390, u'H': 66, u'C': 46, u'O': 6}","InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40?,41+,42+,43-,44?/m0/s1",2,"[64, 65, 66]","[13.23, 12.22]",C[C@@H]1OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)/C)/C)/C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C15941,KEGG,"{u'e-': 398, u'H': 66, u'C': 46, u'O': 7}","InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40?,41+,42+,43-,44?/m0/s1",2,"[64, 65, 66]","[13.23, 12.22]",C[C@@H]1OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)/C)/C)/C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C15942,KEGG,"{u'e-': 404, u'H': 64, u'C': 46, u'O': 8}","InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39?,41+,42+,43-,44?/m0/s1",3,"[61, 62, 63, 64]","[13.55, 13.03, 12.19]",C[C@@H]1OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC2=C(C)C(=O)[C@@H](O)CC2(C)C)/C)/C)/C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C15943,KEGG,"{u'e-': 288, u'H': 48, u'C': 40}","InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+",0,[48],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C,[0]
C15944,KEGG,{},,0,[0],[],,[0]
C15945,KEGG,{},,0,[0],[],,[0]
C15946,KEGG,{},,0,[0],[],,[0]
C15947,KEGG,{},,0,[0],[],,[0]
C15948,KEGG,{},,0,[0],[],,[0]
C15949,KEGG,{},,0,[0],[],,[0]
C15952,KEGG,"{u'e-': 484, u'H': 86, u'C': 57, u'O': 7}","InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50-,52-,53+,54-,55-/m1/s1",2,"[84, 85, 86]","[13.21, 12.21]",CC(C)CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15954,KEGG,"{u'e-': 500, u'H': 90, u'C': 59, u'O': 7}","InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3/b21-20+,28-22+,29-23+,36-34+,37-35+,43-26+,44-27+,45-30+,46-31+/t49-,52-,54-,55+,56-,57-/m1/s1",2,"[88, 89, 90]","[13.21, 12.21]",CC(C)CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15955,KEGG,"{u'e-': 516, u'H': 94, u'C': 61, u'O': 7}","InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54-,56-,57+,58-,59-/m1/s1",2,"[92, 93, 94]","[13.21, 12.21]",CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15956,KEGG,"{u'e-': 508, u'H': 90, u'C': 59, u'O': 8}","InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57-/m1/s1",2,"[88, 89, 90]","[13.21, 12.21]",CC(C)CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15957,KEGG,"{u'e-': 524, u'H': 94, u'C': 61, u'O': 8}","InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59-/m1/s1",2,"[92, 93, 94]","[13.21, 12.21]",CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15958,KEGG,"{u'e-': 540, u'H': 98, u'C': 63, u'O': 8}","InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61-/m1/s1",2,"[96, 97, 98]","[13.21, 12.21]",CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15959,KEGG,"{u'e-': 704, u'H': 124, u'C': 78, u'O': 14}","InChI=1S/C78H124O14/c1-53(2)33-25-21-17-15-19-23-27-41-67(79)87-51-65-69(81)71(83)73(85)75(91-65)89-61-47-59(9)63(77(11,12)49-61)45-43-57(7)39-31-37-55(5)35-29-30-36-56(6)38-32-40-58(8)44-46-64-60(10)48-62(50-78(64,13)14)90-76-74(86)72(84)70(82)66(92-76)52-88-68(80)42-28-24-20-16-18-22-26-34-54(3)4/h29-32,35-40,43-46,53-54,61-62,65-66,69-76,81-86H,15-28,33-34,41-42,47-52H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,55-35+,56-36+,57-39+,58-40+/t61-,62-,65-,66-,69-,70-,71+,72+,73-,74-,75-,76-/m1/s1",4,"[120, 121, 122, 123, 124]","[13.49, 12.99, 12.43, 11.91]",CC(C)CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@H](CC3(C)C)O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15960,KEGG,{},,0,[0],[],,[0]
C15961,KEGG,{},,0,[0],[],,[0]
C15962,KEGG,{},,0,[0],[],,[0]
C15963,KEGG,"{u'e-': 720, u'H': 128, u'C': 80, u'O': 14}","InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67-,68-,71-,72-,73+,74+,75-,76-,77-,78-/m1/s1",4,"[124, 125, 126, 127, 128]","[13.49, 12.99, 12.43, 11.91]",CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@H](CC3(C)C)O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15964,KEGG,"{u'e-': 736, u'H': 132, u'C': 82, u'O': 14}","InChI=1S/C82H132O14/c1-57(2)37-29-25-21-17-15-19-23-27-31-45-71(83)91-55-69-73(85)75(87)77(89)79(95-69)93-65-51-63(9)67(81(11,12)53-65)49-47-61(7)43-35-41-59(5)39-33-34-40-60(6)42-36-44-62(8)48-50-68-64(10)52-66(54-82(68,13)14)94-80-78(90)76(88)74(86)70(96-80)56-92-72(84)46-32-28-24-20-16-18-22-26-30-38-58(3)4/h33-36,39-44,47-50,57-58,65-66,69-70,73-80,85-90H,15-32,37-38,45-46,51-56H2,1-14H3/b34-33+,41-35+,42-36+,49-47+,50-48+,59-39+,60-40+,61-43+,62-44+/t65-,66-,69-,70-,73-,74-,75+,76+,77-,78-,79-,80-/m1/s1",4,"[128, 129, 130, 131, 132]","[13.49, 12.99, 12.43, 11.91]",CC(C)CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@H](CC3(C)C)O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15965,KEGG,"{u'e-': 310, u'H': 54, u'C': 40, u'O': 2}","InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1",0,[54],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)CCC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,[0]
C15966,KEGG,"{u'e-': 310, u'H': 54, u'C': 40, u'O': 2}","InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1",1,"[53, 54]",[13.37],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,"[-1, 0]"
C15967,KEGG,"{u'e-': 316, u'H': 52, u'C': 40, u'O': 3}","InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1",1,"[51, 52]",[13.37],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=CC1=C(C)C(=O)CCC1(C)C,"[-1, 0]"
C15968,KEGG,"{u'e-': 318, u'H': 54, u'C': 40, u'O': 3}","InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1",1,"[53, 54]",[13.37],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,"[-1, 0]"
C15969,KEGG,"{u'e-': 484, u'H': 76, u'C': 52, u'O': 12}","InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1",4,"[72, 73, 74, 75, 76]","[13.45, 12.98, 12.43, 11.91]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C15970,KEGG,"{u'e-': 228, u'H': 30, u'C': 21, u'O': 9}","InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1",3,"[27, 28, 29, 30]","[13.57, 13.01, 12.17]",CC(=CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C,"[-3, -2, -1, 0]"
C15971,KEGG,"{u'e-': 152, u'H': 21, u'C': 15, u'O': 5}","InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1",1,"[20, 21, 22]","[12.89, 4.57]",CC(=CC(=O)[O-])/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2,"[-2, -1, 0]"
C15972,KEGG,{},,0,[0],[],,[0]
C15973,KEGG,{},,0,[0],[],,[0]
C15974,KEGG,"{u'e-': 268, u'C': 17, u'H': 27, u'O': 8, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1",3,"[24, 25, 26, 27, 28, 29, 30, 31]","[12.02, 11.39, 7.45, 6.21, 3.39, 2.76, 1.75]",CC(C)CC(O)c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])s1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15975,KEGG,{},,0,[0],[],,[0]
C15976,KEGG,"{u'e-': 260, u'C': 16, u'H': 25, u'O': 8, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1",3,"[22, 23, 24, 25, 26, 27, 28, 29]","[11.94, 11.33, 7.45, 6.21, 3.39, 2.76, 1.75]",CC(C)C(O)c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])s1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15977,KEGG,{},,0,[0],[],,[0]
C15978,KEGG,"{u'e-': 268, u'C': 17, u'H': 27, u'O': 8, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1",3,"[24, 25, 26, 27, 28, 29, 30, 31]","[11.94, 11.33, 7.45, 6.21, 3.39, 2.76, 1.75]",CC[C@H](C)C(O)c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])s1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C15979,KEGG,{},,0,[0],[],,[0]
C15980,KEGG,"{u'e-': 446, u'C': 26, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,15+,18+,19+,20?,24+/m0/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.5, 5.83, 5.02, 4.32, 3.63, 3.05, 1.89, 0.82]",CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C15981,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C1C(=C[C@H](O)CC1(C)C)C,[0]
C15982,KEGG,"{u'e-': 460, u'H': 80, u'C': 54, u'O': 7}","InChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52-/m1/s1",2,"[78, 79, 80]","[13.21, 12.21]",CC(C)CCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15983,KEGG,"{u'e-': 468, u'H': 80, u'C': 54, u'O': 8}","InChI=1S/C54H80O8/c1-36(2)19-13-16-26-48(56)60-35-47-49(57)50(58)51(59)52(62-47)61-44-32-42(8)46(54(11,12)34-44)30-28-40(6)25-18-23-38(4)21-15-14-20-37(3)22-17-24-39(5)27-29-45-41(7)31-43(55)33-53(45,9)10/h14-15,17-18,20-25,27-30,36,43-44,47,49-52,55,57-59H,13,16,19,26,31-35H2,1-12H3/b15-14+,22-17+,23-18+,29-27+,30-28+,37-20+,38-21+,39-24+,40-25+/t43-,44-,47-,49-,50+,51-,52-/m1/s1",2,"[78, 79, 80]","[13.21, 12.21]",CC(C)CCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C15984,KEGG,"{u'e-': 624, u'H': 104, u'C': 68, u'O': 14}","InChI=1S/C68H104O14/c1-43(2)23-15-19-31-57(69)77-41-55-59(71)61(73)63(75)65(81-55)79-51-37-49(9)53(67(11,12)39-51)35-33-47(7)29-21-27-45(5)25-17-18-26-46(6)28-22-30-48(8)34-36-54-50(10)38-52(40-68(54,13)14)80-66-64(76)62(74)60(72)56(82-66)42-78-58(70)32-20-16-24-44(3)4/h17-18,21-22,25-30,33-36,43-44,51-52,55-56,59-66,71-76H,15-16,19-20,23-24,31-32,37-42H2,1-14H3/b18-17+,27-21+,28-22+,35-33+,36-34+,45-25+,46-26+,47-29+,48-30+/t51-,52-,55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1",4,"[100, 101, 102, 103, 104]","[13.49, 12.99, 12.43, 11.91]",CC(C)CCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@H](CC3(C)C)O[C@@H]3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)/C)/C)C(C)(C)C2)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C15985,KEGG,"{u'e-': 198, u'H': 29, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12?,13-,16+,17+,18?,19+,20-,21-,22?/m1/s1",2,"[27, 28, 29, 30]","[13.33, 7.27, 0.33]",CCC1[C@@H](O)[NH+]2[C@H]3CC45[C@H](OC(=O)C)C3[C@@H]1C[C@H]2[C@@H]4N(C)c1ccccc51,"[-1, 0, 1, 2]"
C15986,KEGG,"{u'e-': 112, u'H': 15, u'C': 10, u'O': 3, u'N': 2}","InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)",3,"[12, 13, 14, 15]","[11.78, 10.39, 9.69]",C[NH2+]CCCC(=O)c1ccc(O)[nH]c1=O,"[-2, -1, 0, 1]"
C15987,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)",1,"[10, 11, 12]","[10.61, 4.62]",C[NH2+]CCCC(=O)[O-],"[-1, 0, 1]"
C15988,KEGG,"{u'e-': 176, u'H': 35, u'C': 18, u'O': 4}","InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1",1,"[34, 35, 36]","[13.91, 4.62]",CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C15989,KEGG,"{u'e-': 216, u'H': 34, u'C': 18, u'O': 7, u'P': 1}","InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1",0,"[34, 35, 36, 37]","[6.6, 4.61, 1.56]",CCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C15990,KEGG,"{u'e-': 296, u'H': 7, u'C': 6, u'O': 21, u'P': 5}","InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.53, 6.08, 5.71, 5.27, 1.46, 1.01, 0.64, 0.19]",O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-],"[-10, -9, -8, -7, -6, -5, -4, -3, -2]"
C15991,KEGG,"{u'e-': 296, u'H': 7, u'C': 6, u'O': 21, u'P': 5}","InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.53, 6.08, 5.71, 5.27, 1.46, 1.01, 0.64, 0.19]",OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C1OP(=O)([O-])[O-],"[-10, -9, -8, -7, -6, -5, -4, -3, -2]"
C15992,KEGG,"{u'e-': 224, u'H': 46, u'C': 27, u'O': 2}","InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1",0,[46],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@]54C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C,[0]
C15995,KEGG,{},,0,[0],[],,[0]
C15996,KEGG,"{u'e-': 90, u'H': 5, u'C': 7, u'O': 1, u'N': 5}","InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)",1,"[4, 5]",[12.3],Nc1nc2c(c(c[nH]2)C#N)c(=O)[nH]1,"[-1, 0]"
C15997,KEGG,"{u'e-': 80, u'H': 2, u'C': 4, u'O': 4, u'N': 3}","InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-1",1,"[1, 2, 3, 4]","[8.61, 3.2, 1.82]",[O-]C(=O)c1nc(=O)[nH]c(=O)[nH]1,"[-2, -1, 0, 1]"
C15998,KEGG,"{u'e-': 88, u'C': 5, u'H': 11, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1",1,"[10, 11, 12]","[9.11, 1.74]",C[S@@](=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C15999,KEGG,"{u'e-': 88, u'C': 5, u'H': 11, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1",1,"[10, 11, 12]","[9.11, 1.74]",C[S@](=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C16000,KEGG,{},,0,[0],[],,[0]
C16001,KEGG,"{u'e-': 464, u'C': 26, u'H': 21, u'O': 19, u'N': 5, u'S': 6}","InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;",1,"[20, 21]",[10.66],NC1=C2C(=O)C(=C(C=C2C=C(C1=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-],"[-5, -4]"
C16002,KEGG,{},,0,[0],[],,[0]
C16003,KEGG,{},,0,[0],[],,[0]
C16004,KEGG,{},,0,[0],[],,[0]
C16005,KEGG,{},,0,[0],[],,[0]
C16006,KEGG,{},,0,[0],[],,[0]
C16007,KEGG,{},,0,[0],[],,[0]
C16008,KEGG,"{u'e-': 674, u'H': 91, u'C': 59, u'O': 14, u'N': 17}","InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1",2,"[89, 90, 91, 92, 93, 94, 95, 96, 97]","[12.29, 11.67, 4.81, 4.34, 4.0, 3.68, 3.35, 2.92]",CC[C@H](C)[C@H]([NH3+])C(=[NH+][C@@H](CO)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=[NH+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])[O-])[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C16009,KEGG,{},,0,[0],[],,[0]
C16010,KEGG,{},,0,[0],[],,[0]
C16011,KEGG,{},,0,[0],[],,[0]
C16012,KEGG,{},,0,[0],[],,[0]
C16013,KEGG,{},,0,[0],[],,[0]
C16014,KEGG,"{u'e-': 104, u'H': 12, u'C': 14, u'O': 1}","InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+",0,[12],[],O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1,[0]
C16015,KEGG,"{u'e-': 114, u'H': 14, u'C': 14, u'O': 2}","InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1",1,"[13, 14]",[13.08],O[C@@H]([C@H](O)c1ccccc1)c1ccccc1,"[-1, 0]"
C16016,KEGG,{},,0,[0],[],,[0]
C16017,KEGG,{},,0,[0],[],,[0]
C16018,KEGG,{},,0,[0],[],,[0]
C16019,KEGG,{},,0,[0],[],,[0]
C16020,KEGG,{},,0,[0],[],,[0]
C16021,KEGG,{},,0,[0],[],,[0]
C16022,KEGG,{},,0,[0],[],,[0]
C16023,KEGG,{},,0,[0],[],,[0]
C16024,KEGG,{},,0,[0],[],,[0]
C16025,KEGG,{},,0,[0],[],,[0]
C16027,KEGG,{},,0,[0],[],,[0]
C16028,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1",0,[24],[],C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C,[0]
C16029,KEGG,{},,0,[0],[],,[0]
C16030,KEGG,{},,0,[0],[],,[0]
C16031,KEGG,{},,0,[0],[],,[0]
C16032,KEGG,{},,0,[0],[],,[0]
C16033,KEGG,{},,0,[0],[],,[0]
C16034,KEGG,{},,0,[0],[],,[0]
C16035,KEGG,{},,0,[0],[],,[0]
C16036,KEGG,{},,0,[0],[],,[0]
C16037,KEGG,{},,0,[0],[],,[0]
C16038,KEGG,"{u'e-': 118, u'H': 12, u'C': 13, u'N': 4}","InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)",0,"[12, 13, 14]","[6.83, 0.83]",Cn1c(N)nc2ncc(cc12)c1ccccc1,"[0, 1, 2]"
C16039,KEGG,{},,0,[0],[],,[0]
C16040,KEGG,{},,0,[0],[],,[0]
C16041,KEGG,{},,0,[0],[],,[0]
C16042,KEGG,{},,0,[0],[],,[0]
C16043,KEGG,{},,0,[0],[],,[0]
C16044,KEGG,{},,0,[0],[],,[0]
C16045,KEGG,{},,0,[0],[],,[0]
C16046,KEGG,{},,0,[0],[],,[0]
C16047,KEGG,{},,0,[0],[],,[0]
C16048,KEGG,{},,0,[0],[],,[0]
C16049,KEGG,{},,0,[0],[],,[0]
C16050,KEGG,{},,0,[0],[],,[0]
C16051,KEGG,{},,0,[0],[],,[0]
C16052,KEGG,{},,0,[0],[],,[0]
C16053,KEGG,{},,0,[0],[],,[0]
C16054,KEGG,{},,0,[0],[],,[0]
C16055,KEGG,{},,0,[0],[],,[0]
C16056,KEGG,{},,0,[0],[],,[0]
C16057,KEGG,{},,0,[0],[],,[0]
C16058,KEGG,{},,0,[0],[],,[0]
C16059,KEGG,{},,0,[0],[],,[0]
C16060,KEGG,{},,0,[0],[],,[0]
C16061,KEGG,{},,0,[0],[],,[0]
C16062,KEGG,{},,0,[0],[],,[0]
C16063,KEGG,{},,0,[0],[],,[0]
C16064,KEGG,{},,0,[0],[],,[0]
C16065,KEGG,{},,0,[0],[],,[0]
C16066,KEGG,{},,0,[0],[],,[0]
C16067,KEGG,{},,0,[0],[],,[0]
C16068,KEGG,{},,0,[0],[],,[0]
C16069,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)",1,"[3, 4, 5]","[13.68, 2.76]",OC(CS(=O)(=O)[O-])C(=O)[O-],"[-3, -2, -1]"
C16070,KEGG,"{u'e-': 212, u'C': 12, u'H': 22, u'O': 12, u'N': 1, u'P': 1}","InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1",4,"[18, 19, 20, 21, 22, 23]","[13.51, 12.96, 12.41, 8.13, 1.78]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C16071,KEGG,"{u'e-': 228, u'C': 17, u'H': 17, u'O': 8, u'N': 4, u'P': 1}","InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1",1,"[16, 17, 18, 19]","[13.09, 4.52, 1.84]",Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H]1COP(=O)([O-])O1)c1nc(=O)[n-]c(=O)c1n2,"[-3, -2, -1, 0]"
C16072,KEGG,{},,0,[0],[],,[0]
C16074,KEGG,"{u'e-': 62, u'H': 7, u'C': 8, u'N': 1}","InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",0,[7],[],N#CCc1ccccc1,[0]
C16075,KEGG,"{u'e-': 72, u'H': 9, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-",1,"[8, 9, 10]","[10.42, 2.97]",O/N=C\Cc1ccccc1,"[-1, 0, 1]"
C16076,KEGG,{},,0,[0],[],,[0]
C16077,KEGG,{},,0,[0],[],,[0]
C16078,KEGG,{},,0,[0],[],,[0]
C16079,KEGG,{},,0,[0],[],,[0]
C16080,KEGG,{},,0,[0],[],,[0]
C16081,KEGG,{},,0,[0],[],,[0]
C16082,KEGG,{},,0,[0],[],,[0]
C16084,KEGG,{},,0,[0],[],,[0]
C16085,KEGG,{},,0,[0],[],,[0]
C16086,KEGG,{},,0,[0],[],,[0]
C16087,KEGG,{},,0,[0],[],,[0]
C16088,KEGG,{},,0,[0],[],,[0]
C16089,KEGG,{},,0,[0],[],,[0]
C16090,KEGG,{},,0,[0],[],,[0]
C16091,KEGG,{},,0,[0],[],,[0]
C16092,KEGG,{},,0,[0],[],,[0]
C16093,KEGG,{},,0,[0],[],,[0]
C16094,KEGG,{},,0,[0],[],,[0]
C16095,KEGG,{},,0,[0],[],,[0]
C16096,KEGG,{},,0,[0],[],,[0]
C16097,KEGG,"{u'e-': 606, u'C': 50, u'H': 81, u'O': 14, u'N': 14, u'S': 1}","InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1",0,"[81, 82, 83, 84, 85, 86, 87, 88, 89]","[4.89, 4.45, 4.14, 3.87, 3.62, 3.35, 3.04, 2.6]",CSCC[C@H]([NH+]=C([O-])[C@H](CC(C)C)NC(=O)C[NH+]=C([O-])[C@@H]([NH+]=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](CO)[NH+]=C([O-])[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH+]=C([O-])[C@H](CCCC[NH3+])[NH+]=C([O-])[C@@H]([NH3+])Cc1c[nH]cn1)[C@H](C)O)C(C)C)C(=O)N,"[1, 2, 3, 4, 5, 6, 7, 8, 9]"
C16098,KEGG,"{u'e-': 644, u'C': 55, u'H': 78, u'O': 14, u'N': 13, u'S': 2}","InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1",0,"[78, 79, 80, 81, 82, 83, 84, 85, 86]","[5.08, 4.62, 4.3, 4.03, 3.77, 3.51, 3.2, 2.78]",CSCC[C@H]([NH+]=C([O-])[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH+]=C([O-])[C@H](Cc1ccccc1)[NH+]=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])[NH+]=C([O-])[C@H](Cc1c[nH]cn1)[NH+]=C([O-])[C@H](CCSC)[NH+]=C([O-])[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C16099,KEGG,{},,0,[0],[],,[0]
C16100,KEGG,{},,0,[0],[],,[0]
C16101,KEGG,{},,0,[0],[],,[0]
C16102,KEGG,{},,0,[0],[],,[0]
C16103,KEGG,{},,0,[0],[],,[0]
C16104,KEGG,{},,0,[0],[],,[0]
C16105,KEGG,{},,0,[0],[],,[0]
C16106,KEGG,{},,0,[0],[],,[0]
C16107,KEGG,{},,0,[0],[],,[0]
C16108,KEGG,{},,0,[0],[],,[0]
C16109,KEGG,{},,0,[0],[],,[0]
C16110,KEGG,{},,0,[0],[],,[0]
C16111,KEGG,{},,0,[0],[],,[0]
C16112,KEGG,{},,0,[0],[],,[0]
C16113,KEGG,{},,0,[0],[],,[0]
C16114,KEGG,{},,0,[0],[],,[0]
C16115,KEGG,{},,0,[0],[],,[0]
C16116,KEGG,{},,0,[0],[],,[0]
C16117,KEGG,{},,0,[0],[],,[0]
C16118,KEGG,{},,0,[0],[],,[0]
C16119,KEGG,{},,0,[0],[],,[0]
C16120,KEGG,{},,0,[0],[],,[0]
C16121,KEGG,{},,0,[0],[],,[0]
C16122,KEGG,{},,0,[0],[],,[0]
C16123,KEGG,{},,0,[0],[],,[0]
C16124,KEGG,{},,0,[0],[],,[0]
C16125,KEGG,{},,0,[0],[],,[0]
C16126,KEGG,{},,0,[0],[],,[0]
C16127,KEGG,{},,0,[0],[],,[0]
C16128,KEGG,{},,0,[0],[],,[0]
C16129,KEGG,{},,0,[0],[],,[0]
C16130,KEGG,{},,0,[0],[],,[0]
C16131,KEGG,{},,0,[0],[],,[0]
C16132,KEGG,{},,0,[0],[],,[0]
C16133,KEGG,{},,0,[0],[],,[0]
C16134,KEGG,{},,0,[0],[],,[0]
C16135,KEGG,{},,0,[0],[],,[0]
C16136,KEGG,{},,0,[0],[],,[0]
C16137,KEGG,{},,0,[0],[],,[0]
C16138,KEGG,"{u'e-': 138, u'H': 21, u'C': 12, u'O': 3, u'N': 3}","InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1",2,"[19, 20, 21, 22, 23]","[12.44, 9.53, 5.29, 1.81]",C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C16139,KEGG,{},,0,[0],[],,[0]
C16140,KEGG,{},,0,[0],[],,[0]
C16141,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6-,14-9+/t15-/m1/s1",0,[24],[],CC(=C)[C@@H]1CC/C(=C\CC/C(=C/C1)/C)/C,[0]
C16142,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7-/t15-/m0/s1",0,[24],[],CC(C)[C@@H]1CC/C(=C\CCC(=C)/C=C/1)/C,[0]
C16143,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6-/t13-,14+/m0/s1",0,[26],[],C[C@H]1CC/C=C(/C)\CC[C@H](/C=C/1)C(C)(C)O,[0]
C16144,KEGG,"{u'e-': 228, u'H': 48, u'C': 30}","InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+",0,[48],[],CC(=CCC/C(=C/CC/C(=C/C=C\C=C(/C)\CC/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C16145,KEGG,"{u'e-': 222, u'H': 42, u'C': 30}","InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+",0,[42],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C)C,[0]
C16146,KEGG,"{u'e-': 236, u'H': 39, u'C': 30, u'O': 2}","InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+",0,"[39, 40]",[4.95],CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C(=O)[O-])/C)/C)C,"[-1, 0]"
C16147,KEGG,"{u'e-': 322, u'H': 50, u'C': 36, u'O': 7}","InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1",2,"[48, 49, 50]","[13.19, 12.2]",CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C)/C)C,"[-2, -1, 0]"
C16148,KEGG,"{u'e-': 448, u'H': 78, u'C': 51, u'O': 8}","InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1",2,"[76, 77, 78]","[13.21, 12.2]",CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C16149,KEGG,"{u'e-': 114, u'H': 6, u'C': 11, u'O': 5}","InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-",0,"[6, 7, 8]","[3.8, 2.6]",[O-]C(=O)C(=O)C=Cc1ccccc1C(=O)[O-],"[-2, -1, 0]"
C16150,KEGG,"{u'e-': 88, u'H': 15, u'C': 10, u'N': 2}","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",1,"[14, 15, 16]","[8.86, 2.7]",C[NH+]1CCCC1c1cnccc1,"[0, 1, 2]"
C16151,KEGG,"{u'e-': 102, u'H': 12, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14)",3,"[9, 10, 11, 12]","[12.36, 10.68, 7.49]",CN1CCC=C1c1ccc(O)[nH]c1=O,"[-3, -2, -1, 0]"
C16152,KEGG,"{u'e-': 128, u'H': 5, u'C': 10, u'O': 6, u'N': 2}","InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/b4-3+",2,"[3, 4, 5, 6, 7]","[12.11, 10.62, 2.93, 2.0]",OC1=CC(=C2C=C([O-])C(=O)NC2=O)C(=O)NC1=O,"[-3, -2, -1, 0, 1]"
C16153,KEGG,"{u'e-': 278, u'C': 14, u'H': 22, u'O': 15, u'N': 3, u'P': 2}","InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1",5,"[17, 18, 19, 20, 21, 22, 23, 24]","[13.84, 12.75, 12.15, 8.82, 7.56, 3.18, 1.73]",[NH3+][C@H]1CO[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16154,KEGG,"{u'e-': 292, u'C': 15, u'H': 21, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25]","[12.79, 12.19, 7.59, 4.3, 3.23, 2.48, 1.6]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C16155,KEGG,"{u'e-': 276, u'C': 14, u'H': 18, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1",4,"[14, 15, 16, 17, 18, 19, 20]","[13.29, 12.49, 10.79, 7.59, 3.18, 1.73]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])O[C@H]1OCC(=O)[C@H](O)[C@H]1O)n1ccc(=O)[nH]c1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C16156,KEGG,"{u'e-': 552, u'C': 61, u'H': 99, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1",1,"[98, 99, 100, 101, 102]","[12.38, 4.15, 2.66, 1.46]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0, 1, 2]"
C16157,KEGG,"{u'e-': 538, u'C': 60, u'H': 100, u'O': 7, u'N': 1, u'P': 1}","InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1",2,"[98, 99, 100, 101]","[12.36, 8.79, 1.58]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0, 1]"
C16158,KEGG,{},,0,[0],[],,[0]
C16159,KEGG,"{u'e-': 84, u'H': 6, u'C': 6, u'O': 5}","InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)",0,"[6, 7, 8]","[4.22, 3.45]",[O-]C(=O)CCC(C=O)C(=O)[O-],"[-2, -1, 0]"
C16160,KEGG,{},,0,[0],[],,[0]
C16161,KEGG,{},,0,[0],[],,[0]
C16162,KEGG,"{u'e-': 544, u'C': 39, u'H': 60, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34?,38-/m1/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16163,KEGG,"{u'e-': 542, u'C': 39, u'H': 58, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34?,38-/m1/s1",0,"[58, 59, 60, 61, 62, 63, 64, 65, 66]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16164,KEGG,"{u'e-': 558, u'C': 41, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36?,40-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16165,KEGG,"{u'e-': 556, u'C': 41, u'H': 60, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36?,40-/m1/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.44, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16166,KEGG,"{u'e-': 572, u'C': 43, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38?,42-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.46, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16167,KEGG,"{u'e-': 588, u'C': 45, u'H': 68, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40?,44-/m1/s1",0,"[68, 69, 70, 71, 72, 73, 74, 75, 76]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16168,KEGG,"{u'e-': 586, u'C': 45, u'H': 66, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40?,44-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16169,KEGG,"{u'e-': 570, u'C': 43, u'H': 62, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38?,42-/m1/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[6.45, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16170,KEGG,"{u'e-': 574, u'C': 43, u'H': 66, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38?,42-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[6.46, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16171,KEGG,"{u'e-': 590, u'C': 45, u'H': 70, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40?,44-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77, 78]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16172,KEGG,"{u'e-': 588, u'C': 45, u'H': 68, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40?,44-/m1/s1",0,"[68, 69, 70, 71, 72, 73, 74, 75, 76]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16173,KEGG,"{u'e-': 572, u'C': 43, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38?,42-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.45, 5.81, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16174,KEGG,{},,0,[0],[],,[0]
C16175,KEGG,{},,0,[0],[],,[0]
C16176,KEGG,{},,0,[0],[],,[0]
C16178,KEGG,{},,0,[0],[],,[0]
C16179,KEGG,"{u'e-': 560, u'C': 41, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34-,35-,36?,40-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16180,KEGG,"{u'e-': 562, u'C': 41, u'H': 66, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-/t30-,34-,35-,36?,40-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16181,KEGG,"{u'e-': 136, u'H': 7, u'C': 6, u'O': 1, u'Cl': 5}","InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6-",1,"[6, 7]",[13.09],O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,"[-1, 0]"
C16182,KEGG,"{u'e-': 128, u'H': 8, u'C': 6, u'O': 2, u'Cl': 4}","InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+",2,"[6, 7, 8]","[13.4, 12.79]",O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl,"[-2, -1, 0]"
C16184,KEGG,"{u'e-': 182, u'H': 34, u'C': 22, u'O': 2}","InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-",0,[34],[],CCOC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,[0]
C16185,KEGG,"{u'e-': 196, u'H': 36, u'C': 24, u'O': 2}","InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-",0,[36],[],CCOC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,[0]
C16186,KEGG,"{u'e-': 132, u'H': 6, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1",2,"[4, 5, 6, 7, 8, 9]","[13.7, 11.31, 6.59, 4.43, 1.48]",O[C@@H](COP(=O)([O-])[O-])[C@H]1OC(=O)C(=C1[O-])O,"[-5, -4, -3, -2, -1, 0]"
C16187,KEGG,"{u'e-': 152, u'H': 16, u'C': 16, u'O': 5}","InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1",2,"[14, 15, 16]","[9.83, 9.21]",COc1cc(O)c(cc1)[C@@H]1COc2c(ccc(O)c2)C1O,"[-2, -1, 0]"
C16188,KEGG,"{u'e-': 172, u'H': 15, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3",0,"[15, 16]",[6.47],COc1cc(OC)c(OC)cc1c1coc2c(ccc([O-])c2)c1=O,"[-1, 0]"
C16189,KEGG,"{u'e-': 172, u'H': 16, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3",2,"[14, 15, 16]","[11.93, 7.77]",COc1c(OC)cc2C3C(COc2c1)Oc1c(ccc(O)c1)C3=O,"[-2, -1, 0]"
C16190,KEGG,"{u'e-': 150, u'H': 14, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3",3,"[11, 12, 13, 14]","[13.94, 11.68, 7.74]",COc1ccc(cc1)C1C(O)Oc2c(ccc(O)c2)C1=O,"[-3, -2, -1, 0]"
C16191,KEGG,"{u'e-': 262, u'H': 21, u'C': 24, u'O': 12}","InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1",3,"[18, 19, 20, 21, 22]","[13.21, 12.2, 8.96, 3.38]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c(cc2)c(=O)c(co3)c2ccc(O)cc2)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C16192,KEGG,"{u'e-': 270, u'H': 21, u'C': 24, u'O': 13}","InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1",4,"[17, 18, 19, 20, 21, 22]","[13.21, 12.2, 8.97, 7.27, 3.37]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc(=O)c3c(O)c(coc3c2)c2ccc(O)cc2)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16193,KEGG,"{u'e-': 148, u'H': 6, u'C': 10, u'S': 2, u'O': 6}","InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)",0,[6],[],[O-]S(=O)(=O)c1cc2cccc(c2cc1)S(=O)(=O)[O-],[-2]
C16194,KEGG,"{u'e-': 148, u'H': 6, u'C': 10, u'S': 2, u'O': 6}","InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)",0,[6],[],[O-]S(=O)(=O)c1cc2ccc(cc2cc1)S(=O)(=O)[O-],[-2]
C16195,KEGG,"{u'e-': 234, u'H': 22, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 8.96]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(c(=O)c2c1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C16196,KEGG,"{u'e-': 124, u'H': 7, u'C': 10, u'S': 1, u'O': 5}","InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)",2,"[5, 6, 7]","[12.45, 8.99]",Oc1c(O)c2ccc(cc2cc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C16197,KEGG,"{u'e-': 278, u'H': 23, u'C': 25, u'O': 13}","InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1",3,"[20, 21, 22, 23, 24]","[13.21, 12.2, 8.96, 3.35]",COc1c(O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc2occ(c(=O)c2c1)c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C16198,KEGG,"{u'e-': 140, u'H': 6, u'C': 10, u'S': 1, u'O': 7}","InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/b3-1-",1,"[5, 6, 7]","[8.24, 2.22]",Oc1c(C=CC(=O)C(=O)[O-])cc(cc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C16199,KEGG,"{u'e-': 112, u'H': 4, u'C': 7, u'S': 1, u'O': 6}","InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",1,"[3, 4, 5]","[12.13, 2.62]",Oc1c(cc(cc1)S(=O)(=O)[O-])C(=O)[O-],"[-3, -2, -1]"
C16200,KEGG,"{u'e-': 64, u'H': 7, u'C': 6, u'B': 1, u'O': 2}","InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",2,"[5, 6, 7]","[11.05, 8.76]",OB(O)c1ccccc1,"[-2, -1, 0]"
C16201,KEGG,"{u'e-': 108, u'H': 7, u'C': 10, u'S': 1, u'O': 3}","InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)",0,[7],[],[O-]S(=O)(=O)c1cccc2ccccc12,[-1]
C16202,KEGG,"{u'e-': 108, u'H': 7, u'C': 10, u'S': 1, u'O': 3}","InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)",0,[7],[],[O-]S(=O)(=O)c1cc2ccccc2cc1,[-1]
C16203,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1",1,"[11, 12]",[13.17],O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O,"[-1, 0]"
C16204,KEGG,"{u'e-': 110, u'H': 10, u'C': 14, u'O': 2}","InChI=1S/C14H10O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,15-16H",2,"[8, 9, 10]","[12.47, 9.02]",Oc1c(O)c2cc3ccccc3cc2cc1,"[-2, -1, 0]"
C16205,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,13-16H",2,"[10, 11, 12]","[13.98, 13.28]",OC1c2ccccc2C(O)c2ccccc12,"[-2, -1, 0]"
C16206,KEGG,"{u'e-': 110, u'H': 10, u'C': 14, u'O': 2}","InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H",2,"[8, 9, 10]","[10.77, 8.94]",Oc1c2ccccc2c(O)c2ccccc12,"[-2, -1, 0]"
C16207,KEGG,"{u'e-': 108, u'H': 8, u'C': 14, u'O': 2}",InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,0,[8],[],O=C1c2ccccc2C(=O)c2ccccc12,[0]
C16208,KEGG,"{u'e-': 118, u'H': 12, u'C': 15, u'O': 2}","InChI=1S/C15H12O2/c1-17-15-13-9-11-5-3-2-4-10(11)8-12(13)6-7-14(15)16/h2-9,16H,1H3",1,"[11, 12]",[9.76],COc1c(O)ccc2cc3ccccc3cc12,"[-1, 0]"
C16209,KEGG,"{u'e-': 126, u'H': 8, u'C': 14, u'O': 4}","InChI=1S/C14H10O4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)(H,17,18)/b6-5+",0,"[8, 9, 10]","[4.52, 3.52]",[O-]C(=O)/C=C/c1cc2ccccc2cc1C(=O)[O-],"[-2, -1, 0]"
C16210,KEGG,"{u'e-': 126, u'H': 9, u'C': 14, u'O': 4}","InChI=1S/C14H10O4/c15-12(14(17)18)6-5-11-7-9-3-1-2-4-10(9)8-13(11)16/h1-8,16H,(H,17,18)/b6-5+",1,"[8, 9, 10]","[8.64, 3.15]",Oc1cc2ccccc2cc1C=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C16211,KEGG,"{u'e-': 102, u'H': 8, u'C': 13, u'O': 2}",InChI=1S/C13H8O2/c14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)15-13/h1-8H,0,[8],[],O=c1oc2cc3ccccc3cc2cc1,[0]
C16212,KEGG,"{u'e-': 98, u'H': 7, u'C': 11, u'O': 3}","InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",1,"[6, 7, 8]","[12.83, 2.69]",Oc1cc2ccccc2cc1C(=O)[O-],"[-2, -1, 0]"
C16213,KEGG,"{u'e-': 84, u'H': 8, u'C': 10, u'O': 2}","InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",2,"[6, 7, 8]","[12.53, 9.1]",Oc1cc2ccccc2cc1O,"[-2, -1, 0]"
C16214,KEGG,"{u'e-': 114, u'H': 6, u'C': 11, u'O': 5}","InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/b7-5+,8-6-",0,"[6, 7, 8]","[4.27, 3.0]",[O-]C(=O)C=c1ccccc1=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C16215,KEGG,"{u'e-': 88, u'H': 6, u'C': 8, u'O': 4}","InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)",0,"[6, 7, 8]","[5.76, 3.69]",[O-]C(=O)C1C=CC=CC1C(=O)[O-],"[-2, -1, 0]"
C16216,KEGG,"{u'e-': 556, u'C': 39, u'H': 64, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34?,38-/m1/s1",1,"[63, 64, 65, 66, 67, 68, 69, 70, 71]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C16217,KEGG,"{u'e-': 558, u'C': 39, u'H': 66, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34?,38-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16218,KEGG,"{u'e-': 548, u'C': 39, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34?,38-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16219,KEGG,{},,0,[0],[],,[0]
C16220,KEGG,{},,0,[0],[],,[0]
C16221,KEGG,{},,0,[0],[],,[0]
C16222,KEGG,"{u'e-': 270, u'H': 23, u'C': 25, u'O': 12}","InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1",2,"[21, 22, 23, 24]","[13.21, 12.2, 3.38]",COc1ccc(cc1)c1coc2c(ccc(O[C@@H]3O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2)c1=O,"[-3, -2, -1, 0]"
C16223,KEGG,"{u'e-': 228, u'H': 24, u'C': 22, u'O': 9}","InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1",2,"[22, 23, 24]","[13.2, 12.2]",COc1cc2c(cc1)[C@@H]1COc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H]1O2,"[-2, -1, 0]"
C16224,KEGG,"{u'e-': 272, u'H': 25, u'C': 25, u'O': 12}","InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1",2,"[23, 24, 25, 26]","[13.21, 12.2, 3.4]",COc1cc2c(cc1)[C@@H]1COc3c(ccc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c3)[C@@H]1O2,"[-3, -2, -1, 0]"
C16225,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1",2,"[14, 15, 16]","[10.09, 9.48]",COc1cc(O)c(cc1)[C@@H]1COc2c(C1)ccc(O)c2,"[-2, -1, 0]"
C16226,KEGG,"{u'e-': 154, u'H': 9, u'C': 16, u'O': 6}","InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2",1,"[8, 9, 10]","[8.91, 6.47]",Oc1cc2c(OCO2)cc1c1coc2c(ccc([O-])c2)c1=O,"[-2, -1, 0]"
C16227,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1",2,"[10, 11, 12]","[9.52, 7.78]",Oc1cc2c(cc1)C(=O)[C@H](CO2)c1cc2c(OCO2)cc1O,"[-2, -1, 0]"
C16228,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1",2,"[10, 11, 12]","[9.52, 7.78]",Oc1cc2c(cc1)C(=O)[C@@H](CO2)c1cc2c(OCO2)cc1O,"[-2, -1, 0]"
C16229,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1",1,"[11, 12]",[9.42],Oc1cc2c(cc1)[C@H]1Oc3cc4c(OCO4)cc3[C@H]1CO2,"[-1, 0]"
C16230,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1",2,"[10, 11, 12]","[12.01, 9.41]",Oc1cc2c(cc1)[C@H]1Oc3cc4c(OCO4)cc3[C@@]1(O)CO2,"[-2, -1, 0]"
C16231,KEGG,"{u'e-': 278, u'H': 23, u'C': 25, u'O': 13}","InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/t13-,18+,21+,22-,23+,24-,25+/m0/s1",2,"[21, 22, 23, 24]","[13.21, 12.2, 3.4]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(OCO5)cc4[C@@H]2CO3)[C@@H]1O,"[-3, -2, -1, 0]"
C16232,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2",3,"[9, 10, 11, 12]","[12.25, 9.48, 7.88]",Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1,"[-3, -2, -1, 0]"
C16233,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H",4,"[8, 9, 10, 11, 12]","[12.35, 11.62, 9.49, 7.82]",OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C16234,KEGG,"{u'e-': 86, u'H': 4, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",0,"[4, 5]",[2.32],[O-]C(=O)c1ccccc1N(=O)=O,"[-1, 0]"
C16235,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)",0,"[6, 7, 8]","[3.74, 2.84]",ONc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C16236,KEGG,{},,0,[0],[],,[0]
C16237,KEGG,{},,0,[0],[],,[0]
C16238,KEGG,"{u'e-': 280, u'C': 18, u'H': 25, u'O': 8, u'N': 5, u'P': 1, u'S': 2}","InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1",2,"[23, 24, 25, 26, 27]","[13.98, 12.46, 4.99, 0.83]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OC(=O)CCCCC4CCSS4)[C@@H](O)[C@H]3O)c2ncn1,"[-3, -2, -1, 0, 1]"
C16239,KEGG,{},,0,[0],[],,[0]
C16240,KEGG,{},,0,[0],[],,[0]
C16241,KEGG,"{u'e-': 110, u'H': 13, u'C': 8, u'S': 2, u'O': 2}","InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1",0,"[13, 14]",[4.52],[O-]C(=O)CCCC[C@@H]1CCSS1,"[-1, 0]"
C16242,KEGG,"{u'e-': 480, u'H': 48, u'C': 45, u'O': 16, u'N': 4}","InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1",1,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[9.1, 5.02, 4.64, 4.38, 4.15, 3.92, 3.66, 3.28]",CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=NC12C1=C(CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=[NH+]1)C=C1N[C@@](C)(CC2=NC(=C3)[C@@](C)(CC(=O)[O-])C2CCC(=O)[O-])C(=C1CCC(=O)[O-])CC(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16243,KEGG,"{u'e-': 466, u'H': 45, u'C': 43, u'O': 16, u'N': 4}","InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1",0,"[45, 46, 47, 48, 49, 50, 51, 52, 53]","[5.15, 4.79, 4.53, 4.32, 4.12, 3.9, 3.65, 3.28]",C[C@@]12CC3=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=CC4N=C(C5=NC(=CC(=N1)C(=C2CC(=O)[O-])CCC(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[NH2+]3,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16244,KEGG,"{u'e-': 484, u'H': 50, u'C': 45, u'O': 16, u'N': 4}","InChI=1S/C45H58N4O16.Co/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28;/h24,26,40H,7-20H2,1-6H3,(H9,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65);/q;+2/p-1/t24-,26+,40-,41-,42+,43+,44+,45+;/m1./s1",0,"[50, 51, 52, 53, 54, 55, 56, 57, 58]","[5.15, 4.78, 4.53, 4.31, 4.11, 3.9, 3.65, 3.28]",CC1=C2N=C(C[C@]3(C)N=C(CC4=N[C@H]([C@H](CC(=O)[O-])[C@@]4(C)CCC(=O)[O-])[C@]4(C)N=C1[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])C(CCC(=O)[O-])[C@]2(C)CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C16245,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1",2,"[7, 8, 9, 10]","[13.07, 12.26, 3.24]",O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C16246,KEGG,"{u'e-': 140, u'C': 7, u'H': 4, u'O': 2, u'N': 1, u'Br': 2}","InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)",1,"[3, 4, 5, 6]","[7.92, 6.32, 5.01]",NC(=O)c1cc(Br)c([O-])c(Br)c1,"[-2, -1, 0, 1]"
C16247,KEGG,"{u'e-': 118, u'H': 3, u'C': 6, u'O': 1, u'Br': 2}","InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",0,"[3, 4]",[6.79],[O-]c1c(Br)cccc1Br,"[-1, 0]"
C16248,KEGG,"{u'e-': 126, u'H': 4, u'C': 6, u'O': 2, u'Br': 2}","InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",2,"[2, 3, 4]","[10.0, 7.23]",Oc1cc(Br)c(O)c(Br)c1,"[-2, -1, 0]"
C16249,KEGG,"{u'e-': 116, u'H': 3, u'C': 6, u'O': 5, u'Br': 1}","InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+",0,"[3, 4, 5]","[2.96, 1.38]",[O-]C(=O)CC(=O)C=C(Br)C(=O)[O-],"[-2, -1, 0]"
C16250,KEGG,"{u'e-': 88, u'H': 8, u'C': 5, u'O': 1, u'N': 6}","InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)",1,"[7, 8, 9, 10]","[8.88, 4.09, 2.45]",CNN=Nc1c([nH]cn1)C(=O)N,"[-1, 0, 1, 2]"
C16251,KEGG,"{u'e-': 234, u'H': 50, u'C': 28, u'O': 2}","InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24?,25+,26+,27+,28-/m1/s1",0,[50],[],CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C16252,KEGG,"{u'e-': 240, u'H': 48, u'C': 28, u'O': 3}","InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",1,"[47, 48]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16253,KEGG,"{u'e-': 238, u'H': 46, u'C': 28, u'O': 3}","InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",1,"[45, 46]",[13.66],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16254,KEGG,{},,0,[0],[],,[0]
C16255,KEGG,{},,0,[0],[],,[0]
C16256,KEGG,"{u'e-': 468, u'C': 30, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25?,29-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16257,KEGG,"{u'e-': 478, u'C': 30, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24?,28-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.12, 5.54, 4.89, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16258,KEGG,"{u'e-': 218, u'H': 42, u'C': 24, u'O': 4}","InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1",0,[42],[],C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C16259,KEGG,"{u'e-': 258, u'H': 41, u'C': 24, u'S': 1, u'O': 7}","InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1",0,[41],[],C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[-1]
C16260,KEGG,"{u'e-': 258, u'H': 48, u'C': 27, u'O': 6}","InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1",0,[48],[],C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C16261,KEGG,"{u'e-': 298, u'H': 47, u'C': 27, u'S': 1, u'O': 9}","InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1",0,[47],[],C[C@H](CC[C@@H](O)C(CO)COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[-1]
C16262,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1",1,"[9, 10]",[11.31],O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O,"[-1, 0]"
C16263,KEGG,"{u'e-': 120, u'H': 9, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)",2,"[7, 8, 9, 10]","[12.54, 9.14, 3.59]",Oc1cccc(c1O)c1ccccc1C(=O)[O-],"[-3, -2, -1, 0]"
C16264,KEGG,"{u'e-': 136, u'H': 8, u'C': 13, u'O': 6}","InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/b6-3-,11-7+",1,"[7, 8, 9, 10]","[11.48, 4.11, 2.92]",OC(=CC=CC(=O)C(=O)[O-])c1ccccc1C(=O)[O-],"[-3, -2, -1, 0]"
C16265,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'S': 1}","InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8?/m1/s1",2,"[12, 13, 14, 15, 16]","[13.42, 11.73, 5.32, 0.99]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O,"[-3, -2, -1, 0, 1]"
C16266,KEGG,"{u'e-': 90, u'H': 4, u'C': 6, u'O': 4, u'Cl': 1}","InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/b2-1-,5-4-",1,"[3, 4, 5]","[9.87, 3.07]",[O-]C(=O)C(=O)C(=CCC=O)Cl,"[-2, -1, 0]"
C16267,KEGG,"{u'e-': 46, u'H': 5, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)",0,"[5, 6]",[4.42],[O-]C(=O)C1CC1,"[-1, 0]"
C16268,KEGG,"{u'e-': 436, u'C': 25, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.16, 5.6, 4.91, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CC1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16269,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1",0,[24],[],C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,[0]
C16270,KEGG,"{u'e-': 312, u'H': 56, u'C': 40, u'O': 2}","InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+",0,[56],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(C=O)C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C,[0]
C16271,KEGG,"{u'e-': 398, u'H': 66, u'C': 46, u'O': 7}","InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,32,41-45,48-51H,12,17,20,28,31,33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1",2,"[64, 65, 66]","[13.2, 12.21]",CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(C=O)C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C)/C)/C)C,"[-2, -1, 0]"
C16272,KEGG,"{u'e-': 78, u'H': 9, u'C': 6, u'O': 4}","InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)",0,"[9, 10]",[4.18],CC(=O)CC(O)CC(=O)[O-],"[-1, 0]"
C16273,KEGG,"{u'e-': 468, u'C': 27, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22?,26-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.14, 5.58, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16274,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1",2,"[54, 55, 56]","[13.82, 13.24]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O,"[-2, -1, 0]"
C16275,KEGG,"{u'e-': 484, u'H': 76, u'C': 52, u'O': 12}","InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41?,42?,43+,44+,45+,46+,47-,48-,49?,50?/m0/s1",5,"[71, 72, 73, 74, 75, 76]","[13.96, 13.45, 13.0, 12.44, 11.92]",C[C@@H]1OC(OC(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)/C)/C)/C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16276,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(=CCCC1(C)C)C)/C=C/C=C(\C)/C=C/C1C(=CCCC1(C)C)C,[0]
C16277,KEGG,"{u'e-': 320, u'H': 58, u'C': 41, u'O': 2}","InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+",0,[58],[],COC(C)(C)CCC(=O)C(=CC=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C16278,KEGG,"{u'e-': 344, u'H': 60, u'C': 42, u'O': 4}","InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+",0,[60],[],COC(C)(C)CCC(=O)C(=CC=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=CC=C(C)C(=O)CCC(C)(C)OC)/C)/C)C,[0]
C16279,KEGG,"{u'e-': 320, u'H': 58, u'C': 41, u'O': 2}","InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+",0,[58],[],COC(C)(C)CCC(=O)C(=CC=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)C,[0]
C16280,KEGG,"{u'e-': 316, u'H': 54, u'C': 41, u'O': 2}","InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+",0,[54],[],COC(C)(C)CCC(=O)C(=CC=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)c(C)c(C)cc1)/C)/C)C,[0]
C16281,KEGG,"{u'e-': 72, u'H': 7, u'C': 7, u'S': 1, u'N': 1}","InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",1,"[6, 7]",[7.71],NC(=S)c1ccccc1,"[-1, 0]"
C16282,KEGG,"{u'e-': 320, u'H': 56, u'C': 40, u'O': 3}","InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1",1,"[55, 56]",[13.56],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C,"[-1, 0]"
C16283,KEGG,"{u'e-': 79, u'C': 7, u'H': 6, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2",1,"[5, 6]",[8.11],N=C([S]=O)c1ccccc1,"[-1, 0]"
C16284,KEGG,"{u'e-': 328, u'H': 56, u'C': 40, u'O': 4}","InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1",2,"[54, 55, 56]","[13.83, 13.25]",C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C,"[-2, -1, 0]"
C16285,KEGG,"{u'e-': 88, u'C': 7, u'H': 7, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C7H7NO2S/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8H,(H,9,10)",1,"[6, 7]",[8.17],[O-]S(=O)C(=[NH2+])c1ccccc1,"[-1, 0]"
C16286,KEGG,"{u'e-': 102, u'H': 22, u'C': 12, u'O': 1}","InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1",0,[22],[],C[C@H]1CCC[C@@]2(C)CCCC[C@]12O,[0]
C16287,KEGG,"{u'e-': 96, u'H': 14, u'C': 7, u'O': 5}","InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6+,7?/m1/s1",3,"[11, 12, 13, 14]","[13.61, 12.91, 11.31]",CO[C@H]1[C@H](O)[C@@H](C)OC(O)[C@@H]1O,"[-3, -2, -1, 0]"
C16288,KEGG,"{u'e-': 314, u'H': 22, u'C': 27, u'O': 16}","InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1/t18-,23-,24-,26+,27-/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.2, 12.25, 8.45, 7.54, 6.4, 3.6, 3.0]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)CC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16289,KEGG,"{u'e-': 322, u'H': 22, u'C': 27, u'O': 17}","InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1",5,"[17, 18, 19, 20, 21, 22, 23, 24, 25]","[13.21, 12.33, 11.53, 8.14, 7.46, 6.39, 3.6, 2.99]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@H]1OC(=O)CC(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16290,KEGG,"{u'e-': 330, u'H': 22, u'C': 27, u'O': 18}","InChI=1S/C27H24O18/c28-10-3-12(29)11-5-16(25(42-15(11)4-10)9-1-13(30)22(38)14(31)2-9)43-27-24(40)26(45-21(37)7-19(34)35)23(39)17(44-27)8-41-20(36)6-18(32)33/h1-5,17,23-24,26-27,39-40H,6-8H2,(H6-,28,29,30,31,32,33,34,35,38)/p+1/t17-,23-,24-,26+,27-/m1/s1",5,"[17, 18, 19, 20, 21, 22, 23, 24, 25]","[13.26, 12.28, 10.76, 7.88, 7.29, 6.37, 3.6, 2.99]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16291,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+",0,[58],[],C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)/CCC1=C(C)CCCC1(C)C,[0]
C16292,KEGG,"{u'e-': 474, u'H': 46, u'C': 42, u'O': 22}","InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/p+1/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1",7,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.91, 12.81, 12.37, 11.97, 11.42, 9.41, 7.98, 6.65]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16293,KEGG,"{u'e-': 482, u'H': 48, u'C': 43, u'O': 22}","InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1",6,"[42, 43, 44, 45, 46, 47, 48, 49]","[13.63, 12.74, 12.29, 11.82, 9.44, 8.36, 6.66]",COc1c(O)ccc(c1)c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16294,KEGG,"{u'e-': 482, u'H': 46, u'C': 42, u'O': 23}","InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1",7,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.35, 12.74, 12.33, 11.89, 10.77, 9.39, 7.58, 6.61]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16295,KEGG,"{u'e-': 490, u'H': 48, u'C': 43, u'O': 23}","InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1",7,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[13.91, 12.83, 12.39, 12.01, 11.52, 9.44, 8.39, 6.66]",COc1cc(cc(O)c1O)c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16296,KEGG,"{u'e-': 498, u'H': 50, u'C': 44, u'O': 23}","InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1",6,"[44, 45, 46, 47, 48, 49, 50, 51]","[13.63, 12.74, 12.29, 11.82, 9.41, 7.86, 6.64]",COc1cc(cc(OC)c1O)c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16297,KEGG,"{u'e-': 310, u'H': 26, u'C': 30, u'O': 13}","InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26]","[13.29, 12.6, 12.03, 9.91, 9.1, 8.38]",O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2cc(O)c(O)cc2)O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16298,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.21, 12.32, 11.61, 8.23, 7.0, 6.03]",OC[C@H]1O[C@@H](Oc2c3cc([O-])c([o+]c3cc(O)c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C16299,KEGG,"{u'e-': 440, u'H': 37, u'C': 39, u'O': 21}","InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1",6,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.92, 12.64, 12.11, 11.47, 9.41, 7.98, 6.65, 3.32]",O[C@@H]1[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2cc(O)c(O)cc2)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16300,KEGG,"{u'e-': 152, u'H': 27, u'C': 18, u'O': 2}","InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-",0,"[27, 28]",[4.92],CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-],"[-1, 0]"
C16301,KEGG,"{u'e-': 286, u'H': 21, u'C': 24, u'O': 15}","InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1",6,"[15, 16, 17, 18, 19, 20, 21, 22, 23]","[13.98, 13.17, 12.23, 10.76, 7.88, 7.29, 6.37, 3.29]",O[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16302,KEGG,"{u'e-': 1106, u'H': 105, u'C': 96, u'O': 53}","InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1",6,"[99, 100, 101, 102, 103, 104, 105, 106, 107]","[12.96, 12.53, 12.18, 11.76, 7.88, 7.3, 6.37, 3.29]",OC[C@H]1O[C@@H](Oc2ccc(C=CC(=O)OC[C@H]3O[C@@H](Oc4ccc(C=CC(=O)OC[C@H]5O[C@@H](Oc6cc(cc(O[C@@H]7O[C@H](COC(=O)C=Cc8ccc(O[C@@H]9O[C@H](COC(=O)C=Cc%10ccc(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)cc%10)[C@@H](O)[C@H](O)[C@H]9O)cc8)[C@@H](O)[C@H](O)[C@H]7O)c6O)c6[o+]c7cc(O)cc([O-])c7cc6O[C@@H]6O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16303,KEGG,"{u'e-': 458, u'H': 40, u'C': 36, u'O': 25}","InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1",6,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[13.93, 12.79, 12.32, 11.85, 7.88, 7.3, 6.37, 3.29]",OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C16304,KEGG,"{u'e-': 372, u'H': 31, u'C': 30, u'O': 20}","InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1",6,"[25, 26, 27, 28, 29, 30, 31, 32, 33]","[13.92, 12.65, 12.13, 11.53, 8.41, 7.53, 6.39, 3.29]",OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16305,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25?,26?,27-/m1/s1",5,"[25, 26, 27, 28, 29, 30, 31]","[13.29, 12.71, 12.09, 8.45, 7.54, 6.4]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C16306,KEGG,"{u'e-': 320, u'H': 30, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25?,26?,27-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.74, 12.84, 12.23, 11.51, 8.14, 7.46, 6.39]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16307,KEGG,"{u'e-': 328, u'H': 30, u'C': 27, u'O': 17}","InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p+1/t16-,17-,19-,20-,21+,22+,23-,25?,26?,27-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.35, 12.84, 12.17, 10.76, 7.88, 7.29, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16308,KEGG,"{u'e-': 124, u'H': 18, u'C': 12, u'O': 4}","InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+",0,"[18, 19, 20]","[5.32, 4.72]",[O-]C(=O)CCCCCCCC/C=C/C(=O)[O-],"[-2, -1, 0]"
C16309,KEGG,"{u'e-': 116, u'H': 19, u'C': 12, u'O': 3}","InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+",0,"[19, 20]",[5.02],[O-]C(=O)CCCCCCCC/C=C/C=O,"[-1, 0]"
C16310,KEGG,"{u'e-': 54, u'H': 10, u'C': 6, u'O': 1}","InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-",0,[10],[],CC/C=C\CC=O,[0]
C16311,KEGG,"{u'e-': 116, u'H': 19, u'C': 12, u'O': 3}","InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-",0,"[19, 20]",[4.99],[O-]C(=O)CCCCCCC/C=C\CC=O,"[-1, 0]"
C16312,KEGG,"{u'e-': 328, u'H': 30, u'C': 27, u'O': 17}","InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.72, 13.14, 12.49, 11.96, 10.76, 7.58, 6.61]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16313,KEGG,"{u'e-': 412, u'H': 36, u'C': 36, u'O': 20}","InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36, 37]","[13.38, 12.82, 12.4, 11.95, 10.77, 9.21, 7.57, 6.61]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16314,KEGG,"{u'e-': 414, u'H': 40, u'C': 33, u'O': 22}","InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1",6,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.64, 12.77, 12.35, 11.96, 11.45, 8.33, 6.66]",OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16315,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1",7,"[22, 23, 24, 25, 26, 27, 28, 29, 30]","[13.99, 13.23, 12.55, 12.01, 10.75, 7.88, 7.29, 6.37]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc([O-])cc4[o+]c3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C16316,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1",0,"[29, 30]",[4.99],CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C16317,KEGG,"{u'e-': 114, u'H': 17, u'C': 12, u'O': 3}","InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1",0,"[17, 18]",[4.71],CC/C=C\C[C@H]1[C@@H](CC(=O)[O-])CCC1=O,"[-1, 0]"
C16318,KEGG,"{u'e-': 122, u'H': 20, u'C': 13, u'O': 3}","InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1",0,[20],[],CC/C=C\C[C@H]1[C@@H](CC(=O)OC)CCC1=O,[0]
C16319,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11-9-,16-13+,17-14+",0,"[27, 28]",[4.99],CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C16320,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+",0,"[27, 28]",[4.77],CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)[O-],"[-1, 0]"
C16321,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1",1,"[28, 29, 30]","[11.71, 4.68]",CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO,"[-2, -1, 0]"
C16322,KEGG,"{u'e-': 94, u'H': 15, u'C': 9, u'O': 3}","InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)",0,"[15, 16]",[4.76],[O-]C(=O)CCCCCCCC=O,"[-1, 0]"
C16323,KEGG,"{u'e-': 76, u'H': 14, u'C': 9, u'O': 1}","InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-",0,[14],[],CC/C=C\C/C=C\CC=O,[0]
C16324,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13-",0,"[27, 28]",[4.68],CC/C=C\C/C=C\C=C\1/OC1CCCCCCCC(=O)[O-],"[-1, 0]"
C16325,KEGG,"{u'e-': 160, u'H': 27, u'C': 18, u'O': 3}","InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1",0,"[27, 28]",[4.78],CC/C=C\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)[O-],"[-1, 0]"
C16326,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1",0,"[29, 30]",[4.68],CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)[O-],"[-1, 0]"
C16327,KEGG,"{u'e-': 552, u'C': 39, u'H': 60, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67, 68]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16328,KEGG,"{u'e-': 550, u'C': 39, u'H': 58, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1",0,"[58, 59, 60, 61, 62, 63, 64, 65, 66]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16329,KEGG,"{u'e-': 560, u'C': 39, u'H': 60, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,25?,26-,28+,32+,33+,34?,38+/m0/s1",0,"[60, 61, 62, 63, 64, 65, 66, 67]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16330,KEGG,"{u'e-': 558, u'C': 39, u'H': 58, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1",1,"[57, 58, 59, 60, 61, 62, 63, 64, 65]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C16331,KEGG,"{u'e-': 536, u'C': 37, u'H': 56, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24-,26+,30+,31+,32?,36+/m0/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16332,KEGG,"{u'e-': 534, u'C': 37, u'H': 54, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23-,24-,26+,30+,31+,32?,36+/m0/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C[C@H]1[C@@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16333,KEGG,"{u'e-': 544, u'C': 37, u'H': 56, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1",0,"[56, 57, 58, 59, 60, 61, 62, 63]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16334,KEGG,"{u'e-': 542, u'C': 37, u'H': 54, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1",1,"[53, 54, 55, 56, 57, 58, 59, 60, 61]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C16335,KEGG,"{u'e-': 520, u'C': 35, u'H': 52, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59]","[6.16, 5.6, 4.91, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16336,KEGG,"{u'e-': 518, u'C': 35, u'H': 50, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1",0,"[50, 51, 52, 53, 54, 55, 56, 57]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](C/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16337,KEGG,"{u'e-': 528, u'C': 35, u'H': 52, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,21-,22+,24-,28-,29-,30?,34-/m1/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16338,KEGG,"{u'e-': 526, u'C': 35, u'H': 50, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1",1,"[49, 50, 51, 52, 53, 54, 55, 56, 57]","[9.97, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C16339,KEGG,"{u'e-': 504, u'C': 33, u'H': 48, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55]","[6.13, 5.56, 4.89, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)CCC1=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16340,KEGG,"{u'e-': 292, u'H': 52, u'C': 40}","InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+",0,[52],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C,[0]
C16341,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/t17-/m1/s1",1,"[28, 29, 30]","[11.74, 4.03]",CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](OO)C(=O)[O-],"[-2, -1, 0]"
C16342,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1",0,"[29, 30]",[4.29],CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)C(=O)[O-],"[-1, 0]"
C16343,KEGG,"{u'e-': 138, u'H': 28, u'C': 17, u'O': 1}","InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-",0,[28],[],CC/C=C\C/C=C\C/C=C\CCCCCCC=O,[0]
C16344,KEGG,"{u'e-': 146, u'H': 27, u'C': 17, u'O': 2}","InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-",0,"[27, 28]",[4.89],CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-],"[-1, 0]"
C16345,KEGG,"{u'e-': 230, u'H': 37, u'C': 23, u'O': 5, u'N': 2}","InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13-/t19?,20-/m1/s1",1,"[36, 37, 38, 39, 40]","[12.92, 5.98, 3.96, 1.63]",CC(O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CCC(=O)N)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C16346,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/b3-2-,9-7-,15-13-",0,"[29, 30]",[4.99],CC(O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C16347,KEGG,"{u'e-': 318, u'H': 54, u'C': 40, u'O': 3}","InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1",0,[54],[],C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=CC1=C(C)C(=O)C[C@@H](O)C1(C)C)\C)\C)/C=C/CC(C)(C)O,[0]
C16348,KEGG,"{u'e-': 46, u'H': 3, u'C': 3, u'O': 1, u'Cl': 1}",InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1-,0,[3],[],Cl/C=C\C=O,[0]
C16349,KEGG,"{u'e-': 388, u'H': 36, u'C': 36, u'O': 17}","InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.93, 13.19, 12.48, 11.93, 9.39, 8.72]",OC[C@H]1O[C@@H](OC2=Cc3c(OC2=C2C=CC(=O)C=C2)cc(O)cc3O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16350,KEGG,"{u'e-': 396, u'H': 36, u'C': 36, u'O': 18}","InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36, 37]","[13.62, 12.59, 12.08, 11.46, 9.41, 7.98, 6.65]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16351,KEGG,"{u'e-': 404, u'H': 36, u'C': 36, u'O': 19}","InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36, 37]","[13.99, 13.22, 12.54, 12.0, 10.78, 9.39, 7.58, 6.61]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16352,KEGG,"{u'e-': 156, u'H': 15, u'C': 11, u'O': 6, u'N': 4}","InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1",4,"[11, 12, 13, 14, 15]","[13.9, 12.63, 11.99, 9.54]",C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(=O)[nH]2,"[-3, -2, -1, 0, 1]"
C16353,KEGG,"{u'e-': 86, u'H': 6, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",1,"[5, 6, 7]","[12.26, 1.42]",Cn1cnc2c1c(=O)[nH]c(=O)[nH]2,"[-1, 0, 1]"
C16354,KEGG,"{u'e-': 498, u'H': 46, u'C': 42, u'O': 25}","InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1",7,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.06, 12.63, 12.3, 11.95, 11.44, 9.26, 8.28, 6.66]",OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16355,KEGG,"{u'e-': 94, u'H': 6, u'C': 6, u'O': 3, u'N': 4}","InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",2,"[4, 5, 6]","[12.77, 10.65]",Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)[nH]2,"[-2, -1, 0]"
C16356,KEGG,"{u'e-': 102, u'H': 8, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",1,"[7, 8, 9]","[11.48, 2.96]",Cn1c(=O)[nH]c2c1c(=O)n(C)c(=O)[nH]2,"[-1, 0, 1]"
C16357,KEGG,"{u'e-': 86, u'H': 6, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",1,"[5, 6, 7, 8]","[11.66, 5.28, 3.32]",Cn1c2c(nc[nH]2)c(=O)[nH]c1=O,"[-1, 0, 1, 2]"
C16358,KEGG,"{u'e-': 86, u'H': 5, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",1,"[4, 5, 6, 7]","[12.73, 3.11, 1.67]",Cn1c([O-])nc2c(nc[nH]2)c1=O,"[-2, -1, 0, 1]"
C16359,KEGG,"{u'e-': 94, u'H': 6, u'C': 6, u'O': 3, u'N': 4}","InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",1,"[5, 6, 7]","[10.11, 2.9]",Cn1c(=O)[nH]c2c([nH]c(=O)[nH]2)c1=O,"[-1, 0, 1]"
C16360,KEGG,"{u'e-': 102, u'H': 8, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",2,"[6, 7, 8]","[11.96, 7.14]",Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)n2C,"[-2, -1, 0]"
C16361,KEGG,"{u'e-': 110, u'H': 10, u'C': 8, u'O': 3, u'N': 4}","InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",1,"[9, 10]",[11.3],Cn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,"[-1, 0]"
C16362,KEGG,"{u'e-': 106, u'H': 12, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)",0,"[12, 13, 14, 15]","[5.61, 3.6, 2.86]",CNC(=O)N(C)C1NC(=O)N(C)C1=O,"[0, 1, 2, 3]"
C16363,KEGG,"{u'e-': 40, u'H': 6, u'C': 2, u'O': 1, u'N': 2}","InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",0,"[6, 7]",[0.81],CNC(=O)N,"[0, 1]"
C16364,KEGG,"{u'e-': 48, u'H': 8, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",0,"[8, 9]",[0.08],CNC(=O)NC,"[0, 1]"
C16365,KEGG,"{u'e-': 118, u'H': 10, u'C': 8, u'O': 4, u'N': 4}","InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",0,"[10, 11, 12, 13]","[5.92, 4.53, 3.26]",Cn1c([O-])[nH+]c([NH+]=C[O-])c([NH+]=C(C)[O-])c1=O,"[0, 1, 2, 3]"
C16366,KEGG,"{u'e-': 104, u'H': 10, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)",0,"[10, 11, 12, 13]","[5.83, 3.73, 0.13]",Cn1c([O-])[nH+]c(N)c([NH+]=C(C)[O-])c1=O,"[0, 1, 2, 3]"
C16367,KEGG,"{u'e-': 326, u'H': 26, u'C': 30, u'O': 15}","InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.81, 12.48, 10.49, 9.11, 8.15, 7.39, 2.54]",O[C@@H]1[C@@H](COC(=O)C=Cc2cc(O)c(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(=O)c3c2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16368,KEGG,"{u'e-': 302, u'H': 26, u'C': 30, u'O': 12}","InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1",5,"[21, 22, 23, 24, 25, 26]","[13.22, 12.21, 9.93, 9.2, 8.41]",O[C@@H]1[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16369,KEGG,"{u'e-': 318, u'H': 26, u'C': 30, u'O': 14}","InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27]","[12.79, 12.27, 11.7, 9.18, 8.44, 7.54, 2.55]",O[C@@H]1[C@@H](COC(=O)C=Cc2cc(O)c(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(=O)c3c2)c2cc(O)c(O)cc2)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16370,KEGG,"{u'e-': 318, u'H': 26, u'C': 30, u'O': 14}","InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1",6,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.8, 12.35, 10.49, 9.24, 8.16, 7.4, 2.54]",O[C@@H]1[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(=O)c3c2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16371,KEGG,"{u'e-': 396, u'H': 36, u'C': 36, u'O': 18}","InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.65, 12.79, 12.33, 11.86, 9.29, 8.66]",OC[C@H]1O[C@@H](OC2=Cc3c(OC2=C2C=CC(=O)C=C2)cc(O)cc3O[C@@H]2O[C@H](C[O+]=C([O-])C=Cc3cc(O)c(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16372,KEGG,"{u'e-': 404, u'H': 36, u'C': 36, u'O': 19}","InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36, 37]","[13.94, 12.91, 12.45, 12.03, 11.44, 9.23, 7.97, 6.65]",OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5cc(O)c(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16373,KEGG,"{u'e-': 370, u'H': 28, u'C': 30, u'O': 20}","InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p+1/t17-,20-,21+,22+,23+,24-,26+,27?,29?,30-/m1/s1",4,"[24, 25, 26, 27, 28, 29, 30, 31]","[12.45, 11.55, 8.14, 7.46, 6.39, 3.47, 2.82]",O[C@@H]1[C@@H](O)C(OC2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)[O-])O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)O[C@@H]([C@H]1O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16374,KEGG,"{u'e-': 584, u'C': 45, u'H': 64, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40?,44-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16375,KEGG,"{u'e-': 594, u'C': 45, u'H': 66, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40?,44-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16376,KEGG,"{u'e-': 592, u'C': 45, u'H': 64, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40?,44-/m1/s1",0,"[64, 65, 66, 67, 68, 69, 70, 71]","[6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16386,KEGG,"{u'e-': 88, u'H': 15, u'C': 10, u'N': 2}","InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1",1,"[14, 15, 16]","[8.86, 2.7]",C[NH+]1CCC[C@@H]1c1cnccc1,"[0, 1, 2]"
C16387,KEGG,"{u'e-': 586, u'C': 45, u'H': 66, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40?,44-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16388,KEGG,"{u'e-': 596, u'C': 45, u'H': 68, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40?,44-/m1/s1",0,"[68, 69, 70, 71, 72, 73, 74, 75]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16389,KEGG,"{u'e-': 594, u'C': 45, u'H': 66, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40?,44-/m1/s1",0,"[66, 67, 68, 69, 70, 71, 72, 73]","[6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16390,KEGG,"{u'e-': 86, u'H': 8, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)",0,"[8, 9, 10]","[4.44, 3.68]",OCC(CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C16391,KEGG,"{u'e-': 116, u'H': 5, u'C': 7, u'O': 6, u'N': 3}","InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3",0,[5],[],Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,[0]
C16392,KEGG,"{u'e-': 110, u'H': 7, u'C': 7, u'O': 5, u'N': 3}","InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3",1,"[6, 7, 8]","[12.67, 3.26]",Cc1c(cc(NO)cc1N(=O)=O)N(=O)=O,"[-1, 0, 1]"
C16393,KEGG,"{u'e-': 110, u'H': 7, u'C': 7, u'O': 5, u'N': 3}","InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3",1,"[6, 7, 8]","[11.91, 2.62]",Cc1c(NO)cc(cc1N(=O)=O)N(=O)=O,"[-1, 0, 1]"
C16394,KEGG,"{u'e-': 102, u'H': 7, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3",0,"[7, 8]",[0.9],Cc1c(cc(N)cc1N(=O)=O)N(=O)=O,"[0, 1]"
C16395,KEGG,"{u'e-': 102, u'H': 7, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3",0,"[7, 8]",[0.19],Cc1c(N)cc(cc1N(=O)=O)N(=O)=O,"[0, 1]"
C16396,KEGG,"{u'e-': 88, u'H': 9, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3",0,"[9, 10, 11]","[3.45, 0.95]",Cc1c(N)cc(N)cc1N(=O)=O,"[0, 1, 2]"
C16397,KEGG,"{u'e-': 88, u'H': 9, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3",0,"[9, 10, 11]","[2.95, 0.63]",Cc1c(N)cc(cc1N)N(=O)=O,"[0, 1, 2]"
C16398,KEGG,"{u'e-': 80, u'H': 8, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",0,"[8, 9]",[2.06],Cc1c(N)cc(cc1)N(=O)=O,"[0, 1]"
C16399,KEGG,"{u'e-': 82, u'H': 11, u'C': 7, u'O': 1, u'N': 3}","InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3",0,"[11, 12, 13, 14]","[5.9, 4.11, 1.83]",Cc1c(N)cc(N)cc1NO,"[0, 1, 2, 3]"
C16400,KEGG,"{u'e-': 74, u'H': 11, u'C': 7, u'N': 3}","InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3",0,"[11, 12, 13, 14]","[6.16, 3.75, 1.43]",Cc1c(N)cc(N)cc1N,"[0, 1, 2, 3]"
C16401,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'O': 3}","InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3",3,"[5, 6, 7, 8]","[11.97, 10.75, 9.52]",Cc1c(O)cc(O)cc1O,"[-3, -2, -1, 0]"
C16402,KEGG,"{u'e-': 104, u'H': 9, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3",2,"[7, 8, 9, 10, 11]","[13.96, 13.23, 4.6, 2.76]",Cc1c(NO)cc(NO)cc1N(=O)=O,"[-2, -1, 0, 1, 2]"
C16403,KEGG,"{u'e-': 96, u'H': 9, u'C': 7, u'O': 3, u'N': 3}","InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3",1,"[8, 9, 10, 11]","[13.53, 4.22, 1.66]",Cc1c(NO)cc(N)cc1N(=O)=O,"[-1, 0, 1, 2]"
C16404,KEGG,"{u'e-': 134, u'H': 11, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+",2,"[9, 10, 11, 12]","[9.62, 8.24, 7.0]",Oc1cc(O)c(C(=O)C=Cc2ccccc2)c([O-])c1,"[-3, -2, -1, 0]"
C16405,KEGG,"{u'e-': 158, u'H': 13, u'C': 16, u'O': 6}","InChI=1S/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3/b5-3+",3,"[10, 11, 12, 13, 14]","[9.86, 9.28, 8.22, 7.0]",COc1c(O)ccc(C=CC(=O)c2c(O)cc(O)cc2[O-])c1,"[-4, -3, -2, -1, 0]"
C16406,KEGG,"{u'e-': 228, u'H': 22, u'C': 21, u'O': 10}","InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.2, 12.2, 9.22, 8.58, 7.14]",OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16407,KEGG,"{u'e-': 228, u'H': 21, u'C': 21, u'O': 10}","InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1",4,"[17, 18, 19, 20, 21, 22]","[13.2, 12.2, 9.1, 8.15, 6.9]",OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)C=Cc3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16408,KEGG,"{u'e-': 236, u'H': 21, u'C': 21, u'O': 11}","InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/b4-2+/t16-,18-,19+,20-,21-/m1/s1",5,"[16, 17, 18, 19, 20, 21, 22]","[13.27, 12.58, 12.01, 9.07, 8.15, 6.9]",OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)C=Cc3cc(O)c(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16409,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.25, 12.54, 11.98, 8.95, 8.22]",OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=Cc4cc(O)c(O)cc4)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16410,KEGG,"{u'e-': 242, u'H': 20, u'C': 21, u'O': 12}","InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18-,19+,20-,21-/m1/s1",6,"[14, 15, 16, 17, 18, 19, 20]","[13.95, 13.15, 12.25, 11.3, 8.66, 8.06]",OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=Cc4cc(O)c(O)c(O)c4)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16411,KEGG,"{u'e-': 208, u'H': 10, u'C': 14, u'O': 9, u'N': 6}","InChI=1S/C14H10N6O9/c1-7-11(3-9(17(22)23)5-13(7)19(26)27)15-16(21)12-4-10(18(24)25)6-14(8(12)2)20(28)29/h3-6H,1-2H3/b16-15-",0,[10],[],Cc1c(cc(cc1N(=O)=O)N(=O)=O)N=N(=O)c1c(C)c(cc(c1)N(=O)=O)N(=O)=O,[0]
C16412,KEGG,"{u'e-': 208, u'H': 10, u'C': 14, u'O': 9, u'N': 6}","InChI=1S/C14H10N6O9/c1-7-11(3-10(17(22)23)6-12(7)18(24)25)15-16(21)9-4-13(19(26)27)8(2)14(5-9)20(28)29/h3-6H,1-2H3/b16-15-",0,[10],[],Cc1c(cc(cc1N(=O)=O)N(=O)=O)N=N(=O)c1cc(c(C)c(c1)N(=O)=O)N(=O)=O,[0]
C16413,KEGG,"{u'e-': 208, u'H': 10, u'C': 14, u'O': 9, u'N': 6}","InChI=1S/C14H10N6O9/c1-7-11(17(22)23)3-9(4-12(7)18(24)25)15-16(21)10-5-13(19(26)27)8(2)14(6-10)20(28)29/h3-6H,1-2H3/b16-15-",0,[10],[],Cc1c(cc(cc1N(=O)=O)N=N(=O)c1cc(c(C)c(c1)N(=O)=O)N(=O)=O)N(=O)=O,[0]
C16414,KEGG,"{u'e-': 104, u'H': 9, u'C': 7, u'O': 4, u'N': 3}","InChI=1S/C7H9N3O4/c1-3-4(8)2-5(9-12)7(11)6(3)10(13)14/h2,9,11-12H,8H2,1H3",2,"[7, 8, 9, 10, 11]","[13.45, 8.39, 5.46, 2.44]",Cc1c(c(O)c(NO)cc1N)N(=O)=O,"[-2, -1, 0, 1, 2]"
C16415,KEGG,"{u'e-': 144, u'H': 14, u'C': 15, u'O': 5}","InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1",3,"[11, 12, 13, 14]","[12.86, 9.74, 9.13]",O[C@H]1[C@@H](O)c2c(O[C@@H]1c1ccc(O)cc1)cc(O)cc2,"[-3, -2, -1, 0]"
C16416,KEGG,"{u'e-': 180, u'H': 19, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+",3,"[16, 17, 18, 19, 20]","[9.6, 8.95, 8.08, 6.88]",CC(=CCc1c([O-])c(C(=O)C=Cc2ccc(O)cc2)c(O)cc1O)C,"[-4, -3, -2, -1, 0]"
C16417,KEGG,"{u'e-': 188, u'H': 21, u'C': 21, u'O': 5}","InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+",3,"[18, 19, 20, 21]","[9.18, 8.48, 7.01]",COc1c(C(=O)C=Cc2ccc(O)cc2)c([O-])c(CC=C(C)C)c(O)c1,"[-4, -3, -2, -1]"
C16418,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1",3,"[11, 12, 13, 14]","[12.43, 9.38, 7.75]",CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1,"[-3, -2, -1, 0]"
C16419,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1",1,"[13, 14]",[8.69],COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1,"[-1, 0]"
C16420,KEGG,"{u'e-': 110, u'H': 11, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)",0,"[11, 12, 13]","[5.03, 1.55]",CC(=O)Nc1cc(N)c(C)c(c1)N(=O)=O,"[0, 1, 2]"
C16421,KEGG,"{u'e-': 102, u'H': 10, u'C': 5, u'B': 1, u'O': 7}","InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1",2,"[8, 9, 10]","[13.26, 9.89]",C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2,"[-3, -2, -1]"
C16422,KEGG,"{u'e-': 244, u'H': 24, u'C': 22, u'O': 11}","InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1",4,"[20, 21, 22, 23, 24]","[13.19, 12.2, 9.82, 8.61]",COc1c(O)cc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1,"[-4, -3, -2, -1, 0]"
C16423,KEGG,"{u'e-': 306, u'H': 31, u'C': 27, u'O': 14}","InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25?,26?,27+/m0/s1",5,"[26, 27, 28, 29, 30, 31, 32]","[13.32, 12.72, 12.1, 9.1, 8.15, 6.9]",C[C@@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c(C(=O)C=Cc3ccc(O)cc3)c([O-])c2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16424,KEGG,"{u'e-': 298, u'C': 15, u'H': 21, u'O': 13, u'N': 5, u'P': 3}","InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[12.6, 7.42, 4.86, 3.29, 2.53, 0.9]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1)C,"[-5, -4, -3, -2, -1, 0, 1]"
C16426,KEGG,"{u'e-': 258, u'C': 15, u'H': 21, u'O': 10, u'N': 5, u'P': 2}","InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.98, 12.46, 7.42, 4.85, 3.2, 1.77]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1)C,"[-5, -4, -3, -2, -1, 0, 1]"
C16427,KEGG,"{u'e-': 178, u'H': 21, u'C': 15, u'O': 4, u'N': 5}","InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22]","[13.89, 12.45, 4.85]",CC(=CCNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)C,"[-2, -1, 0, 1]"
C16428,KEGG,"{u'e-': 306, u'C': 15, u'H': 21, u'O': 14, u'N': 5, u'P': 3}","InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22, 23, 24, 25]","[12.6, 7.42, 4.86, 3.29, 2.53, 0.9]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1)CO,"[-5, -4, -3, -2, -1, 0, 1]"
C16429,KEGG,"{u'e-': 266, u'C': 15, u'H': 21, u'O': 11, u'N': 5, u'P': 2}","InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1",3,"[18, 19, 20, 21, 22, 23, 24]","[13.98, 12.46, 7.42, 4.85, 3.2, 1.77]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1)CO,"[-5, -4, -3, -2, -1, 0, 1]"
C16430,KEGG,"{u'e-': 226, u'C': 15, u'H': 20, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1",2,"[18, 19, 20, 21, 22, 23]","[13.95, 12.46, 6.27, 4.83, 1.22]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1)CO,"[-4, -3, -2, -1, 0, 1]"
C16431,KEGG,"{u'e-': 186, u'H': 21, u'C': 15, u'O': 5, u'N': 5}","InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22]","[13.87, 12.45, 4.85]",CC(=CCNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,"[-2, -1, 0, 1]"
C16432,KEGG,"{u'e-': 84, u'H': 10, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1",2,"[8, 9, 10, 11]","[13.97, 9.25, 2.61]",CC1=[NH+][C@@H]([C@@H](O)CN1)C(=O)[O-],"[-2, -1, 0, 1]"
C16433,KEGG,"{u'e-': 70, u'H': 6, u'C': 4, u'O': 4, u'N': 1}","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)",1,"[5, 6, 7, 8]","[9.61, 5.11, 1.7]",[NH3+]C(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C16434,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",1,"[12, 13, 14]","[9.59, 2.79]",CCC(C)C([NH3+])C(=O)[O-],"[-1, 0, 1]"
C16435,KEGG,"{u'e-': 62, u'H': 9, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)",1,"[8, 9, 10]","[11.33, 1.94]",[O-]C(=O)C1CCC[NH2+]1,"[-1, 0, 1]"
C16436,KEGG,"{u'e-': 64, u'H': 11, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",1,"[10, 11, 12]","[9.6, 2.72]",CC(C)C([NH3+])C(=O)[O-],"[-1, 0, 1]"
C16438,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)",2,"[6, 7, 8, 9]","[12.95, 9.5, 2.06]",NC(=O)CC([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C16439,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",1,"[12, 13, 14]","[9.52, 2.79]",CC(C)CC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C16440,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",2,"[13, 14, 15, 16]","[10.29, 9.44, 2.74]",[NH3+]CCCCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C16441,KEGG,"{u'e-': 226, u'C': 15, u'H': 20, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2-/t9-,11-,12-,15-/m1/s1",2,"[18, 19, 20, 21, 22, 23]","[13.95, 12.46, 6.27, 4.83, 1.22]",CC(=CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1)CO,"[-4, -3, -2, -1, 0, 1]"
C16442,KEGG,{},,0,[0],[],,[0]
C16443,KEGG,"{u'e-': 202, u'H': 23, u'C': 16, u'O': 6, u'N': 5}","InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1",2,"[21, 22, 23, 24]","[13.27, 12.36, 5.1]",C/C(=C\CNc1c2n(cnc2ncn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/CO,"[-2, -1, 0, 1]"
C16444,KEGG,"{u'e-': 98, u'H': 12, u'C': 12, u'N': 2}","InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",0,"[12, 13, 14]","[4.73, 3.65]",Nc1ccc(cc1)c1ccc(N)cc1,"[0, 1, 2]"
C16445,KEGG,"{u'e-': 228, u'C': 15, u'H': 22, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C15H24N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)(H2,24,25,26)/t8?,9-,11-,12-,15-/m1/s1",2,"[20, 21, 22, 23, 24, 25]","[13.97, 12.46, 6.27, 4.85, 1.22]",CC(CO)CCNc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C16446,KEGG,"{u'e-': 140, u'H': 15, u'C': 14, u'N': 1, u'Cl': 2}","InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2",0,"[15, 16]",[1.85],ClCCN(CCCl)c1cc2ccccc2cc1,"[0, 1]"
C16447,KEGG,"{u'e-': 188, u'H': 23, u'C': 15, u'O': 5, u'N': 5}","InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1",2,"[21, 22, 23, 24]","[13.88, 12.45, 4.87]",CC(CO)CCNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C16448,KEGG,"{u'e-': 204, u'H': 25, u'C': 16, u'O': 6, u'N': 5}","InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1",2,"[23, 24, 25, 26, 27]","[13.2, 12.21, 5.55, 3.93]",CC(CCNc1c2[nH]cnc2ncn1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2]"
C16449,KEGG,"{u'e-': 186, u'H': 21, u'C': 15, u'O': 5, u'N': 5}","InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1",2,"[19, 20, 21, 22]","[13.87, 12.45, 4.85]",CC(=CCNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,"[-2, -1, 0, 1]"
C16450,KEGG,"{u'e-': 30, u'H': 6, u'C': 4}","InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",0,[6],[],C=CC=C,[0]
C16451,KEGG,{},,0,[0],[],,[0]
C16452,KEGG,"{u'e-': 94, u'H': 11, u'C': 9, u'O': 1, u'N': 3}","InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2",0,"[11, 12, 13]","[4.79, 2.93]",O=NN1CCCC1c1cnccc1,"[0, 1, 2]"
C16453,KEGG,"{u'e-': 110, u'H': 13, u'C': 10, u'O': 2, u'N': 3}","InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3",0,"[13, 14, 15]","[3.96, 3.26]",CN(CCCC(=O)c1cnccc1)N=O,"[0, 1, 2]"
C16454,KEGG,{},,0,[0],[],,[0]
C16455,KEGG,{},,0,[0],[],,[0]
C16456,KEGG,{},,0,[0],[],,[0]
C16457,KEGG,{},,0,[0],[],,[0]
C16458,KEGG,{},,0,[0],[],,[0]
C16459,KEGG,{},,0,[0],[],,[0]
C16460,KEGG,"{u'e-': 4, u'Be': 1}",InChI=1S/Be.2H,0,[0],[],[Be],[0]
C16461,KEGG,"{u'e-': 92, u'H': 15, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+",0,"[15, 16]",[5.26],CC(=CCC/C(=C/C(=O)[O-])/C)C,"[-1, 0]"
C16462,KEGG,"{u'e-': 94, u'H': 17, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)",0,"[17, 18]",[5.19],CC(CCC=C(C)C)CC(=O)[O-],"[-1, 0]"
C16463,KEGG,"{u'e-': 356, u'C': 20, u'H': 22, u'O': 14, u'N': 10, u'P': 2}","InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",2,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[12.89, 12.29, 6.44, 5.89, 5.18, 4.63, 2.13, 1.53]",Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4[C@@H](COP(=O)([O-])O[C@H]3[C@H]2O)O[C@H]([C@@H]4O)n2cnc3c2nc(N)[nH]c3=O)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16464,KEGG,"{u'e-': 484, u'C': 31, u'H': 48, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26?,30-/m1/s1",0,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[6.48, 5.82, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16465,KEGG,"{u'e-': 482, u'C': 31, u'H': 46, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26?,30-/m1/s1",0,"[46, 47, 48, 49, 50, 51, 52, 53, 54]","[6.46, 5.81, 5.01, 4.28, 3.62, 3.04, 1.89, 0.82]",CC(=CCC/C(=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)/C)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16466,KEGG,"{u'e-': 482, u'C': 30, u'H': 44, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1",0,"[44, 45, 46, 47, 48, 49, 50, 51]","[6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16467,KEGG,{},,0,[0],[],,[0]
C16468,KEGG,"{u'e-': 458, u'C': 28, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23?,27-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[6.48, 5.82, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CC(=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16469,KEGG,"{u'e-': 468, u'C': 28, u'H': 42, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23?,27-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.44, 5.81, 5.0, 4.25, 3.6, 3.03, 1.89, 0.82]",CC(=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16470,KEGG,"{u'e-': 460, u'C': 28, u'H': 42, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1",0,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[6.49, 5.83, 5.01, 4.29, 3.62, 3.04, 1.89, 0.82]",CC(=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16471,KEGG,"{u'e-': 466, u'C': 28, u'H': 40, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23?,27-/m1/s1",0,"[40, 41, 42, 43, 44, 45, 46, 47]","[6.12, 5.54, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C16472,KEGG,"{u'e-': 66, u'H': 5, u'C': 6, u'O': 2, u'F': 1}","InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H",2,"[3, 4, 5]","[11.84, 8.45]",Oc1cccc(F)c1O,"[-2, -1, 0]"
C16473,KEGG,"{u'e-': 66, u'H': 5, u'C': 6, u'O': 2, u'F': 1}","InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",2,"[3, 4, 5]","[12.21, 8.55]",Oc1c(O)cc(F)cc1,"[-2, -1, 0]"
C16474,KEGG,"{u'e-': 82, u'H': 3, u'C': 6, u'O': 4, u'F': 1}","InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+",0,"[3, 4, 5]","[4.35, 3.59]",[O-]C(=O)/C=C\C(=C/C(=O)[O-])\F,"[-2, -1, 0]"
C16475,KEGG,"{u'e-': 82, u'H': 3, u'C': 6, u'O': 4, u'F': 1}","InChI=1S/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+",0,"[3, 4, 5]","[4.19, 3.04]",[O-]C(=O)/C=C\C=C(\F)/C(=O)[O-],"[-2, -1, 0]"
C16476,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 4, u'F': 1}","InChI=1S/C6H5FO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)",0,"[4, 5]",[3.7],[O-]C(=O)CC1(F)OC(=O)C=C1,"[-1, 0]"
C16477,KEGG,"{u'e-': 82, u'H': 3, u'C': 6, u'O': 4, u'F': 1}","InChI=1S/C6H5FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)",0,"[3, 4, 5]","[3.49, 1.79]",[O-]C(=O)C(F)[C-]1OC(=O)C=C1,"[-2, -1, 0]"
C16478,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 4, u'F': 1}","InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1",2,"[4, 5, 6, 7]","[13.48, 12.1, 3.39]",O[C@H]1C(=CC=C[C@]1(O)C(=O)[O-])F,"[-3, -2, -1, 0]"
C16479,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 4, u'F': 1}","InChI=1S/C7H7FO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m1/s1",1,"[5, 6, 7]","[12.37, 3.39]",O[C@@H]1C=CC(=C[C@@]1(O)C(=O)[O-])F,"[-2, -1, 0]"
C16480,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 4, u'F': 1}","InChI=1S/C7H7FO4/c8-4-1-2-7(12,6(10)11)5(9)3-4/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1",1,"[5, 6, 7]","[12.45, 3.4]",O[C@H]1C=C(F)C=C[C@]1(O)C(=O)[O-],"[-2, -1, 0]"
C16481,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 4, u'F': 1}","InChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1",1,"[5, 6, 7]","[11.45, 3.34]",O[C@H]1C=CC=C(F)[C@]1(O)C(=O)[O-],"[-2, -1, 0]"
C16482,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 4, u'F': 1}","InChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/t6-,7-/m0/s1",2,"[4, 5, 6, 7]","[12.23, 9.55, 3.4]",O[C@@]1(F)C=CC=C[C@]1(O)C(=O)[O-],"[-3, -2, -1, 0]"
C16483,KEGG,"{u'e-': 68, u'H': 7, u'C': 6, u'O': 2, u'F': 1}","InChI=1S/C6H7FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H/t5-,6+/m0/s1",1,"[6, 7]",[13.38],O[C@H]1C=CC(=C[C@H]1O)F,"[-1, 0]"
C16484,KEGG,"{u'e-': 68, u'H': 7, u'C': 6, u'O': 2, u'F': 1}","InChI=1S/C6H7FO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H/t5-,6+/m0/s1",2,"[5, 6, 7]","[13.36, 9.69]",O[C@H]1C=CC=C[C@]1(O)F,"[-2, -1, 0]"
C16485,KEGG,"{u'e-': 58, u'H': 5, u'C': 6, u'O': 1, u'F': 1}","InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",1,"[4, 5]",[9.24],Oc1ccc(F)cc1,"[-1, 0]"
C16486,KEGG,{},,0,[0],[],,[0]
C16487,KEGG,"{u'e-': 10, u'F': 1}",InChI=1S/FH/h1H,0,"[0, 1]",[3.17],[F-],"[-1, 0]"
C16488,KEGG,"{u'e-': 166, u'H': 25, u'C': 12, u'O': 7, u'N': 2}","InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)",4,"[21, 22, 23, 24, 25, 26]","[13.67, 10.57, 9.32, 8.0, 2.24]",[NH3+]C(CCCC[NH2+]CC(=O)C(O)C(O)C(O)CO)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C16489,KEGG,"{u'e-': 206, u'C': 12, u'H': 24, u'O': 10, u'N': 2, u'P': 1}","InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)",4,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.4, 12.2, 9.35, 8.01, 6.5, 2.31, 1.42]",[NH3+]C(CCCC[NH2+]CC(=O)C(O)C(O)C(O)COP(=O)([O-])[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C16490,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25?,26?,27+/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.29, 12.71, 12.09, 8.65, 7.87, 6.37]",OC[C@H]1OC(OC2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16491,KEGG,"{u'e-': 296, u'H': 27, u'C': 26, u'O': 14}","InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1",5,"[22, 23, 24, 25, 26, 27, 28]","[13.42, 12.78, 12.13, 8.77, 7.71, 6.14]",OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(O)c2c1=O)c1ccc(O)cc1,"[-6, -5, -4, -3, -2, -1, 0]"
C16492,KEGG,"{u'e-': 228, u'H': 22, u'C': 21, u'O': 10}","InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13?,14-,17-,18+,19-,21+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.47, 12.58, 9.75, 9.15, 7.46]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1OC(CC2=O)c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C16493,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1",1,"[43, 44]",[13.77],CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16494,KEGG,"{u'e-': 238, u'H': 44, u'C': 27, u'O': 4}","InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1",1,"[43, 44]",[13.77],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16495,KEGG,"{u'e-': 246, u'H': 44, u'C': 27, u'O': 5}","InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22?,25+,26+,27+/m0/s1",1,"[43, 44]",[13.73],C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16496,KEGG,"{u'e-': 254, u'H': 44, u'C': 27, u'O': 6}","InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20?,22-,23-,25+,26+,27+/m0/s1",1,"[43, 44]",[13.51],C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16497,KEGG,"{u'e-': 244, u'H': 42, u'C': 27, u'O': 5}","InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22?,25+,26+,27+/m0/s1",1,"[41, 42]",[13.74],C[C@H](C(O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16498,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1",1,"[41, 42]",[13.78],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16499,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20?,22+,23-,24?,25+,26+,27+/m0/s1",2,"[42, 43, 44]","[13.87, 13.4]",C[C@H](C(O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C16500,KEGG,"{u'e-': 270, u'H': 44, u'C': 27, u'O': 8}","InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22-,23?,24+,25+,26?,27+/m0/s1",3,"[41, 42, 43, 44]","[13.98, 13.63, 13.19]",CC(O)(CO)CC[C@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,"[-3, -2, -1, 0]"
C16501,KEGG,{},,0,[0],[],,[0]
C16502,KEGG,"{u'e-': 130, u'H': 23, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+",0,"[23, 24]",[5.12],CC(=CCC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)C,"[-1, 0]"
C16503,KEGG,"{u'e-': 138, u'H': 26, u'C': 16, u'O': 2}","InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+",0,[26],[],COC(=O)/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,[0]
C16504,KEGG,"{u'e-': 138, u'H': 23, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/b11-6+,12-10+/t13-/m1/s1",0,"[23, 24]",[5.06],C/C(=C\CC/C(=C/C(=O)[O-])/C)/CC[C@H]1OC1(C)C,"[-1, 0]"
C16505,KEGG,"{u'e-': 156, u'H': 28, u'C': 16, u'O': 4}","InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m0/s1",1,"[27, 28]",[13.84],COC(=O)/C=C(\C)/CC/C=C(\C)/CC[C@H](O)C(C)(C)O,"[-1, 0]"
C16506,KEGG,"{u'e-': 148, u'H': 25, u'C': 15, u'O': 4}","InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/b11-6+,12-10+/t13-/m0/s1",1,"[24, 25, 26]","[13.84, 5.06]",C/C(=C\CC/C(=C/C(=O)[O-])/C)/CC[C@H](O)C(C)(C)O,"[-2, -1, 0]"
C16507,KEGG,"{u'e-': 196, u'H': 27, u'C': 16, u'O': 7, u'P': 1}","InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/b12-7+,13-11+/t14-/m0/s1",0,"[27, 28, 29]","[6.72, 1.69]",COC(=O)/C=C(\C)/CC/C=C(\C)/CC[C@H](OP(=O)([O-])[O-])C(C)(C)O,"[-2, -1, 0]"
C16508,KEGG,"{u'e-': 154, u'H': 26, u'C': 16, u'O': 4}","InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1",0,[26],[],COC(=O)/C=C(\C)/CC/C=C(\C)/CC[C@H]1O[C@]1(C)CO,[0]
C16509,KEGG,"{u'e-': 227, u'H': 41, u'C': 27, u'O': 3}","InChI=1S/C27H41O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h15-18,20-21,23,30H,6-14H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1",1,"[40, 41]",[13.51],CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC([O])CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C16510,KEGG,{},,0,[0],[],,[0]
C16511,KEGG,"{u'e-': 96, u'C': 4, u'H': 8, u'O': 5, u'N': 1, u'S': 1}","InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1",1,"[7, 8, 9]","[9.51, 1.39]",[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C16512,KEGG,"{u'e-': 168, u'H': 37, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",0,"[37, 38, 39]","[6.47, 4.44]",CCCCCCCCCCCCCCCC(=O)NCCO,"[0, 1, 2]"
C16513,KEGG,"{u'e-': 182, u'H': 33, u'C': 22, u'O': 2}","InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-",0,"[33, 34]",[4.96],CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-],"[-1, 0]"
C16514,KEGG,{},,0,[0],[],,[0]
C16515,KEGG,{},,0,[0],[],,[0]
C16516,KEGG,"{u'e-': 108, u'C': 10, u'H': 9, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)",1,"[8, 9, 10, 11]","[13.38, 5.97, 1.87]",ON=C([S-])Cc1c[nH]c2ccccc12,"[-2, -1, 0, 1]"
C16517,KEGG,"{u'e-': 194, u'C': 16, u'H': 20, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1",3,"[17, 18, 19, 20, 21]","[13.46, 12.57, 9.08, 0.77]",OC[C@H]1O[C@@H](S/C(=N\O)/Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C16518,KEGG,"{u'e-': 154, u'C': 13, u'H': 15, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1",2,"[13, 14, 15, 16, 17]","[9.72, 8.82, 2.12, 1.24]",[NH3+][C@@H](CS/C(=N\O)/Cc1c[nH]c2ccccc12)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C16519,KEGG,"{u'e-': 172, u'H': 13, u'C': 14, u'O': 9}","InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1",1,"[12, 13, 14, 15, 16]","[13.72, 4.33, 3.76, 3.19]",O[C@@H]1[C@@H](OC(=C)C(=O)[O-])C=C[C@@H]([C@H]1C(=O)[O-])C(=O)CCC(=O)[O-],"[-4, -3, -2, -1, 0]"
C16520,KEGG,{},,0,[0],[],,[0]
C16521,KEGG,"{u'e-': 38, u'H': 8, u'C': 5}","InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",0,[8],[],CC(=C)C=C,[0]
C16522,KEGG,"{u'e-': 170, u'H': 33, u'C': 20, u'O': 2}","InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-",0,"[33, 34]",[4.95],CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)[O-],"[-1, 0]"
C16523,KEGG,"{u'e-': 390, u'H': 48, u'C': 40, u'O': 12, u'N': 1}","InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1",3,"[45, 46, 47, 48]","[13.3, 10.38, 8.63]",CC1[C@H](C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(=C1C2(C)C)OC(=O)C)OC(=O)C)OC(=O)C[C@@H]([NH3+])c1ccccc1,"[-2, -1, 0, 1]"
C16524,KEGG,"{u'e-': 398, u'H': 48, u'C': 40, u'O': 13, u'N': 1}","InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32?,34-,38+,39-,40+/m0/s1",4,"[44, 45, 46, 47, 48]","[13.32, 12.02, 10.37, 8.05]",CC1[C@H](C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)C(=C1C2(C)C)OC(=O)C)OC(=O)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1,"[-3, -2, -1, 0, 1]"
C16525,KEGG,"{u'e-': 172, u'H': 35, u'C': 20, u'O': 2}","InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-",0,"[35, 36]",[4.95],CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)[O-],"[-1, 0]"
C16526,KEGG,"{u'e-': 174, u'H': 37, u'C': 20, u'O': 2}","InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",0,"[37, 38]",[4.95],CCCCCCCC/C=C\CCCCCCCCCC(=O)[O-],"[-1, 0]"
C16527,KEGG,"{u'e-': 184, u'H': 35, u'C': 22, u'O': 2}","InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-",0,"[35, 36]",[4.96],CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-],"[-1, 0]"
C16528,KEGG,"{u'e-': 582, u'C': 43, u'H': 74, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38?,42-/m1/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81, 82]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16529,KEGG,"{u'e-': 598, u'C': 45, u'H': 78, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40?,44-/m1/s1",0,"[78, 79, 80, 81, 82, 83, 84, 85, 86]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16530,KEGG,"{u'e-': 564, u'C': 41, u'H': 68, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-/t30-,34-,35-,36?,40-/m1/s1",0,"[68, 69, 70, 71, 72, 73, 74, 75, 76]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16531,KEGG,"{u'e-': 580, u'C': 43, u'H': 72, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38?,42-/m1/s1",0,"[72, 73, 74, 75, 76, 77, 78, 79, 80]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16532,KEGG,"{u'e-': 596, u'C': 45, u'H': 76, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40?,44-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16533,KEGG,"{u'e-': 188, u'H': 39, u'C': 22, u'O': 2}","InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-",0,"[39, 40]",[4.95],CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C16534,KEGG,"{u'e-': 186, u'H': 37, u'C': 22, u'O': 2}","InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+",0,"[37, 38]",[4.95],CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C16535,KEGG,"{u'e-': 168, u'H': 37, u'C': 19, u'O': 2}","InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)",0,"[37, 38]",[4.95],CCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C16536,KEGG,"{u'e-': 150, u'H': 31, u'C': 17, u'O': 2}","InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+",0,"[31, 32]",[4.99],CCCCCCC/C=C/CCCCCCCC(=O)[O-],"[-1, 0]"
C16537,KEGG,"{u'e-': 136, u'H': 29, u'C': 15, u'O': 2}","InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",0,"[29, 30]",[4.95],CCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C16538,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1",2,"[10, 11, 12]","[13.62, 12.66]",OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C16540,KEGG,"{u'e-': 322, u'H': 35, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1",0,"[35, 36, 37, 38]","[6.92, 3.81, 2.78]",CCC1=C(CO)C2=NC1=Cc1c(C)c3c([nH]1)C(=C(C(=O)OC)C3=O)C1=NC(=Cc3c(C)c(=CC)c(=C2)[nH]3)[C@@H](C)[C@@H]1CCC(=O)[O-],"[-1, 0, 1, 2]"
C16541,KEGG,"{u'e-': 320, u'H': 33, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1",1,"[32, 33, 34, 35]","[9.17, 3.71, 0.31]",CCC1=C(C=O)C2=NC1=Cc1c(C)c3c([nH]1)C(=C(C(=O)OC)C3=O)C1=NC(=Cc3c(C)c(=CC)c(=C2)[nH]3)[C@@H](C)[C@@H]1CCC(=O)[O-],"[-2, -1, 0, 1]"
C16542,KEGG,"{u'e-': 328, u'H': 38, u'C': 33, u'O': 8, u'N': 4}","InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1",2,"[36, 37, 38, 39, 40]","[11.74, 10.58, 4.66, 3.74]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH2+]CCCCC(=O)[O-])cc12,"[-2, -1, 0, 1, 2]"
C16543,KEGG,"{u'e-': 274, u'H': 31, u'C': 28, u'O': 6, u'N': 4}","InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1",2,"[29, 30, 31, 32]","[11.72, 9.97, 3.8]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(OC(=O)N3CCC([NH3+])CC3)cc12,"[-1, 0, 1, 2]"
C16544,KEGG,"{u'e-': 208, u'H': 30, u'C': 26, u'O': 2, u'N': 1}","InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-",1,"[29, 30]",[8.76],CC(O)/C(=C(\c1ccccc1)/c1ccc(OCC[NH+](C)C)cc1)/c1ccccc1,"[0, 1]"
C16545,KEGG,"{u'e-': 208, u'H': 29, u'C': 26, u'O': 2, u'N': 1}","InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-",0,"[29, 30]",[3.27],CC/C(=C(\c1ccccc1)/c1ccc(OCCN(=O)(C)C)cc1)/c1ccccc1,"[0, 1]"
C16546,KEGG,"{u'e-': 192, u'H': 28, u'C': 25, u'O': 1, u'N': 1}","InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-",1,"[27, 28]",[9.51],CC/C(=C(\c1ccccc1)/c1ccc(OCC[NH2+]C)cc1)/c1ccccc1,"[0, 1]"
C16547,KEGG,"{u'e-': 200, u'H': 28, u'C': 25, u'O': 2, u'N': 1}","InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-",2,"[26, 27, 28]","[9.74, 9.12]",CC/C(=C(\c1ccc(O)cc1)/c1ccc(OCC[NH2+]C)cc1)/c1ccccc1,"[-1, 0, 1]"
C16548,KEGG,"{u'e-': 184, u'H': 26, u'C': 24, u'O': 1, u'N': 1}","InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-",1,"[25, 26]",[9.28],CC/C(=C(\c1ccccc1)/c1ccc(OCC[NH3+])cc1)/c1ccccc1,"[0, 1]"
C16549,KEGG,"{u'e-': 200, u'H': 28, u'C': 25, u'O': 2, u'N': 1}","InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-",1,"[27, 28]",[9.51],C[NH2+]CCOc1ccc(cc1)/C(=C(/C(C)O)\c1ccccc1)/c1ccccc1,"[0, 1]"
C16550,KEGG,"{u'e-': 104, u'C': 5, u'Cl': 1, u'H': 12, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)",1,"[11, 12]",[13.04],ClCCNP1(=O)NCCCO1,"[-1, 0]"
C16551,KEGG,"{u'e-': 146, u'C': 7, u'Cl': 2, u'H': 17, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)",1,"[16, 17]",[13.84],NP(=O)(OCCCO)N(CCCl)CCCl,"[-1, 0]"
C16552,KEGG,"{u'e-': 74, u'H': 10, u'C': 4, u'N': 1, u'Cl': 2}","InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2",1,"[9, 10]",[8.21],ClCC[NH2+]CCCl,"[0, 1]"
C16553,KEGG,"{u'e-': 144, u'C': 7, u'Cl': 2, u'H': 15, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)",2,"[13, 14, 15]","[13.76, 12.91]",OC1CCOP(=O)(NCCCl)N1CCCl,"[-2, -1, 0]"
C16554,KEGG,"{u'e-': 142, u'C': 7, u'Cl': 2, u'H': 13, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)",1,"[12, 13]",[12.77],ClCCNP1(=O)OCCC(=O)N1CCCl,"[-1, 0]"
C16555,KEGG,"{u'e-': 104, u'C': 5, u'Cl': 1, u'H': 12, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)",0,"[12, 13]",[0.01],NP1(=O)OCCCN1CCCl,"[0, 1]"
C16556,KEGG,"{u'e-': 144, u'C': 7, u'Cl': 2, u'H': 15, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13)",1,"[14, 15]",[13.12],ClCCNP(=O)(NCCCl)OCCC=O,"[-1, 0]"
C16557,KEGG,"{u'e-': 152, u'C': 7, u'Cl': 2, u'H': 14, u'O': 4, u'N': 2, u'P': 1}","InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)",1,"[13, 14, 15]","[13.11, 4.49]",[O-]C(=O)CCOP(=O)(NCCCl)NCCCl,"[-2, -1, 0]"
C16558,KEGG,"{u'e-': 146, u'C': 7, u'Cl': 2, u'H': 17, u'O': 3, u'N': 2, u'P': 1}","InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13)",1,"[16, 17]",[13.24],OCCCOP(=O)(NCCCl)NCCCl,"[-1, 0]"
C16559,KEGG,"{u'e-': 114, u'C': 4, u'Cl': 2, u'H': 10, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)",0,"[10, 11]",[5.43],[O-]P(=O)(NCCCl)NCCCl,"[-1, 0]"
C16560,KEGG,"{u'e-': 136, u'H': 23, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)",2,"[21, 22, 23, 24]","[10.28, 8.57, 3.11]",CC[NH+](CC)CC(=O)Nc1c(C)ccc(O)c1C,"[-1, 0, 1, 2]"
C16561,KEGG,"{u'e-': 112, u'H': 19, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)",1,"[18, 19, 20]","[8.83, 3.66]",CC[NH2+]CC(=O)Nc1c(C)cccc1C,"[0, 1, 2]"
C16562,KEGG,"{u'e-': 266, u'C': 20, u'H': 44, u'O': 5, u'N': 7, u'S': 1}","InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t15-,16-/m0/s1",4,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[11.05, 10.46, 9.52, 8.4, 5.78, 4.64, 3.66, 1.87]",[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C16563,KEGG,"{u'e-': 418, u'C': 30, u'H': 58, u'O': 10, u'N': 10, u'S': 2}","InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/t19-,20-,21-,22-/m0/s1",2,"[56, 57, 58, 59, 60, 61, 62, 63, 64]","[10.95, 10.34, 5.05, 4.59, 4.21, 3.88, 3.53, 3.09]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C16564,KEGG,"{u'e-': 416, u'C': 30, u'H': 56, u'O': 10, u'N': 10, u'S': 2}","InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/t19-,20-,21-,22-/m0/s1",2,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[10.95, 10.34, 4.88, 4.41, 4.02, 3.68, 3.32, 2.87]",[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CNC1=O)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C16565,KEGG,"{u'e-': 90, u'H': 24, u'C': 8, u'N': 3}","InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2",3,"[21, 22, 23, 24]","[10.9, 10.11, 8.43]",[NH3+]CCCCC[NH2+]CCC[NH3+],"[0, 1, 2, 3]"
C16566,KEGG,"{u'e-': 242, u'C': 18, u'H': 38, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t13-,14-/m0/s1",4,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[10.89, 10.35, 9.91, 9.34, 5.79, 4.64, 3.66, 1.87]",[NH3+]CCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C16567,KEGG,"{u'e-': 394, u'C': 28, u'H': 52, u'O': 10, u'N': 9, u'S': 2}","InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/t17-,18-,19-,20-/m0/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[10.66, 5.85, 5.02, 4.59, 4.22, 3.89, 3.54, 3.1]",[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C16568,KEGG,"{u'e-': 392, u'C': 28, u'H': 50, u'O': 10, u'N': 9, u'S': 2}","InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/t17-,18-,19-,20-/m0/s1",1,"[49, 50, 51, 52, 53, 54, 55, 56, 57]","[10.66, 5.67, 4.84, 4.41, 4.02, 3.68, 3.33, 2.88]",[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCCCNC(=O)CNC1=O)C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C16569,KEGG,"{u'e-': 96, u'H': 15, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)",1,"[14, 15, 16, 17]","[9.32, 3.82, 0.07]",Cc1cccc(C)c1NC(=O)C[NH3+],"[0, 1, 2, 3]"
C16570,KEGG,"{u'e-': 74, u'H': 11, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3",1,"[10, 11, 12]","[10.62, 5.21]",Cc1cc(O)cc(C)c1N,"[-1, 0, 1]"
C16571,KEGG,"{u'e-': 80, u'H': 8, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",0,"[8, 9, 10]","[4.87, 1.88]",Cc1c(N)c(ccc1)C(=O)[O-],"[-1, 0, 1]"
C16572,KEGG,"{u'e-': 120, u'H': 19, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)",2,"[17, 18, 19, 20]","[10.28, 8.8, 3.35]",CC[NH2+]CC(=O)Nc1c(C)ccc(O)c1C,"[-1, 0, 1, 2]"
C16573,KEGG,"{u'e-': 158, u'H': 27, u'C': 17, u'O': 2, u'N': 2}","InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1",2,"[25, 26, 27, 28]","[10.28, 8.51, 2.95]",CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)ccc(O)c1C,"[-1, 0, 1, 2]"
C16574,KEGG,"{u'e-': 158, u'H': 27, u'C': 17, u'O': 2, u'N': 2}","InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1",2,"[25, 26, 27]","[9.69, 7.75]",CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C,"[-1, 0, 1]"
C16575,KEGG,"{u'e-': 126, u'H': 21, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1",1,"[20, 21, 22, 23]","[8.8, 3.44, 0.04]",Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH2+]1,"[0, 1, 2, 3]"
C16576,KEGG,"{u'e-': 152, u'H': 20, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",2,"[18, 19, 20]","[13.78, 10.07]",COc1c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH2+]5,"[-1, 0, 1]"
C16577,KEGG,"{u'e-': 252, u'H': 29, u'C': 24, u'O': 9, u'N': 1}","InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14?,16-,17-,18+,20-,21-,23?,24-/m0/s1",3,"[26, 27, 28, 29, 30]","[13.28, 12.23, 9.19, 2.87]",COc1c2O[C@H]3C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])C=C[C@H]4[C@H]5Cc(cc1)c2[C@@]34CC[NH+]5C,"[-3, -2, -1, 0, 1]"
C16578,KEGG,"{u'e-': 244, u'H': 27, u'C': 23, u'O': 9, u'N': 1}","InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13?,15-,16-,17+,19-,20-,22?,23-/m0/s1",4,"[23, 24, 25, 26, 27, 28]","[13.28, 12.23, 10.25, 9.12, 2.87]",C[NH+]1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=CC4OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])c35,"[-4, -3, -2, -1, 0, 1]"
C16579,KEGG,"{u'e-': 98, u'H': 5, u'C': 7, u'O': 6}","InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3+",0,"[5, 6, 7, 8]","[4.58, 3.95, 3.33]",[O-]C(=O)CC/C(=C\C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C16581,KEGG,{},,0,[0],[],,[0]
C16582,KEGG,"{u'e-': 134, u'H': 14, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)",3,"[11, 12, 13, 14]","[12.66, 11.8, 11.34]",NC(=O)OCC(O)(COC(=O)N)c1ccccc1,"[-3, -2, -1, 0]"
C16583,KEGG,"{u'e-': 116, u'H': 9, u'C': 8, u'O': 7}","InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/t8-/m1/s1",1,"[8, 9, 10, 11, 12]","[13.91, 5.35, 4.04, 3.21]",O[C@](CCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C16584,KEGG,"{u'e-': 134, u'H': 14, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)",3,"[11, 12, 13, 14]","[11.76, 11.28, 10.02]",NC(=O)OCC(COC(=O)N)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C16586,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)",1,"[12, 13]",[11.91],NC(=O)OCC(CO)c1ccccc1,"[-1, 0]"
C16587,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)",2,"[9, 10, 11]","[13.73, 11.73]",NC(=O)OCC(C=O)c1ccccc1,"[-2, -1, 0]"
C16588,KEGG,"{u'e-': 92, u'H': 8, u'C': 7, u'O': 5}","InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)",0,"[8, 9, 10]","[4.17, 2.99]",[O-]C(=O)CCCCC(=O)C(=O)[O-],"[-2, -1, 0]"
C16589,KEGG,"{u'e-': 100, u'H': 10, u'C': 8, u'O': 5}","InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)",0,"[10, 11, 12]","[4.29, 3.11]",[O-]C(=O)CCCCCC(=O)C(=O)[O-],"[-2, -1, 0]"
C16590,KEGG,"{u'e-': 78, u'H': 11, u'C': 7, u'O': 3}","InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)",0,"[11, 12]",[4.59],[O-]C(=O)CCCCCC=O,"[-1, 0]"
C16591,KEGG,"{u'e-': 110, u'H': 10, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)",1,"[9, 10, 11]","[11.7, 4.02]",NC(=O)OCC(C(=O)[O-])c1ccccc1,"[-2, -1, 0]"
C16592,KEGG,"{u'e-': 70, u'H': 8, u'C': 9, u'O': 1}","InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2",0,[8],[],C=C(C=O)c1ccccc1,[0]
C16593,KEGG,"{u'e-': 88, u'H': 13, u'C': 7, u'S': 1, u'O': 2}","InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)",1,"[12, 13, 14]","[10.2, 4.97]",[O-]C(=O)CCCCCCS,"[-2, -1, 0]"
C16594,KEGG,"{u'e-': 142, u'C': 11, u'H': 20, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,10+/m1/s1",1,"[19, 20, 21, 22, 23]","[10.2, 6.05, 3.99, 0.71]",C[C@@H](O)[C@H](NC(=O)CCCCCCS)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C16595,KEGG,"{u'e-': 102, u'H': 11, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)",1,"[10, 11, 12]","[12.79, 3.95]",OC1NC(=O)OCC1c1ccccc1,"[-1, 0, 1]"
C16596,KEGG,"{u'e-': 100, u'H': 9, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)",0,"[9, 10]",[2.1],O=C1NC(=O)C(CO1)c1ccccc1,"[0, 1]"
C16597,KEGG,"{u'e-': 116, u'H': 9, u'C': 8, u'O': 7}","InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1",0,"[9, 10, 11, 12]","[5.31, 4.05, 3.24]",O[C@H]([C@H](CCCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C16598,KEGG,"{u'e-': 124, u'H': 11, u'C': 9, u'O': 7}","InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/t9-/m1/s1",1,"[10, 11, 12, 13, 14]","[13.91, 5.45, 4.14, 3.32]",O[C@](CCCCC(=O)[O-])(CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C16600,KEGG,"{u'e-': 124, u'H': 11, u'C': 9, u'O': 7}","InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m0/s1",0,"[11, 12, 13, 14]","[5.41, 4.15, 3.35]",O[C@H]([C@H](CCCCC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C16601,KEGG,"{u'e-': 132, u'H': 12, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)",1,"[11, 12, 13, 14]","[9.59, 5.46, 3.92]",NC(=O)N1c2ccccc2C=Cc2c1ccc(O)c2,"[-1, 0, 1, 2]"
C16602,KEGG,"{u'e-': 132, u'H': 12, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)",1,"[11, 12, 13, 14]","[9.6, 5.1, 3.64]",NC(=O)N1c2ccccc2C=Cc2c1cc(O)cc2,"[-1, 0, 1, 2]"
C16603,KEGG,"{u'e-': 140, u'H': 12, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)",2,"[10, 11, 12, 13, 14]","[12.77, 9.38, 5.22, 3.7]",NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc12,"[-2, -1, 0, 1, 2]"
C16604,KEGG,"{u'e-': 110, u'H': 11, u'C': 14, u'O': 1, u'N': 1}","InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H",1,"[10, 11, 12]","[9.88, 1.77]",Oc1cc2c(Nc3ccccc3C=C2)cc1,"[-1, 0, 1]"
C16605,KEGG,"{u'e-': 108, u'H': 9, u'C': 14, u'O': 1, u'N': 1}",InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H,0,"[9, 10]",[3.52],O=c1ccc2nc3ccccc3ccc2c1,"[0, 1]"
C16606,KEGG,"{u'e-': 138, u'H': 10, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20)",0,"[10, 11, 12]","[4.85, 3.46]",NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12,"[0, 1, 2]"
C16607,KEGG,"{u'e-': 180, u'C': 20, u'F': 1, u'H': 21, u'O': 2, u'N': 2}","InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3",0,"[21, 22]",[4.16],CN(=O)(C)CCCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,"[0, 1]"
C16608,KEGG,"{u'e-': 164, u'C': 19, u'F': 1, u'H': 20, u'O': 1, u'N': 2}","InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3",1,"[19, 20]",[10.54],C[NH2+]CCCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,"[0, 1]"
C16609,KEGG,"{u'e-': 156, u'C': 18, u'F': 1, u'H': 18, u'O': 1, u'N': 2}","InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2",1,"[17, 18]",[10.2],[NH3+]CCCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,"[0, 1]"
C16610,KEGG,"{u'e-': 162, u'C': 18, u'F': 1, u'H': 13, u'O': 3, u'N': 1}","InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)",0,"[13, 14]",[3.64],[O-]C(=O)CCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,"[-1, 0]"
C16611,KEGG,"{u'e-': 164, u'C': 19, u'F': 1, u'H': 18, u'O': 2, u'N': 1}","InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2",0,[18],[],OCCCCC1(OCc2c1ccc(c2)C#N)c1ccc(F)cc1,[0]
C16612,KEGG,"{u'e-': 154, u'C': 18, u'F': 1, u'H': 14, u'O': 2, u'N': 1}","InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2",0,[14],[],Fc1ccc(cc1)C1(CCC=O)OCc2c1ccc(c2)C#N,[0]
C16613,KEGG,"{u'e-': 94, u'C': 5, u'H': 4, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)",1,"[3, 4, 5]","[9.38, 6.99]",O=c1[nH]c2c([nH]1)c(=S)[nH]c(=O)[nH]2,"[-1, 0, 1]"
C16614,KEGG,"{u'e-': 86, u'H': 6, u'C': 6, u'S': 1, u'N': 4}","InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",1,"[5, 6, 7]","[9.92, 4.71]",CSc1c2nc[nH]c2ncn1,"[-1, 0, 1]"
C16615,KEGG,"{u'e-': 196, u'C': 11, u'H': 13, u'O': 7, u'N': 4, u'P': 1, u'S': 1}","InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1",2,"[11, 12, 13, 14, 15, 16]","[13.98, 12.46, 6.26, 4.5, 1.22]",CSc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C16616,KEGG,"{u'e-': 228, u'C': 10, u'H': 12, u'O': 10, u'N': 4, u'P': 2, u'S': 1}","InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1",4,"[8, 9, 10, 11, 12, 13, 14, 15]","[13.98, 12.46, 7.78, 7.17, 3.21, 1.79, 0.5]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1nc[nH]c2=S,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16617,KEGG,"{u'e-': 268, u'C': 10, u'H': 12, u'O': 13, u'N': 4, u'P': 3, u'S': 1}","InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[12.6, 7.78, 7.17, 3.3, 2.54, 1.05, 0.37]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1nc[nH]c2=S,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C16618,KEGG,"{u'e-': 196, u'C': 10, u'H': 11, u'O': 8, u'N': 4, u'P': 1, u'S': 1}","InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1",3,"[8, 9, 10, 11, 12, 13, 14]","[13.62, 12.44, 7.43, 6.22, 1.26, 0.14]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cnc2c1[nH]c(=O)[nH]c2=S,"[-5, -4, -3, -2, -1, 0, 1]"
C16619,KEGG,"{u'e-': 196, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1, u'S': 1}","InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1",2,"[10, 11, 12, 13, 14, 15, 16]","[13.98, 12.46, 6.39, 5.68, 1.33, 0.57]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1,"[-4, -3, -2, -1, 0, 1, 2]"
C16620,KEGG,"{u'e-': 204, u'C': 11, u'H': 14, u'O': 7, u'N': 5, u'P': 1, u'S': 1}","InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1",2,"[12, 13, 14, 15, 16, 17, 18]","[13.98, 12.46, 6.35, 5.57, 1.33, 0.56]",CSc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C16621,KEGG,"{u'e-': 66, u'H': 5, u'C': 4, u'O': 2, u'N': 3}","InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3",0,[5],[],Cn1cnc(c1)N(=O)=O,[0]
C16622,KEGG,"{u'e-': 62, u'H': 8, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)",1,"[7, 8, 9]","[7.34, 5.0]",CC(=O)NNC(=O)C,"[-1, 0, 1]"
C16623,KEGG,"{u'e-': 94, u'H': 7, u'C': 8, u'O': 3, u'N': 2}","InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)",0,"[7, 8, 9]","[3.57, 2.87]",[O-]C(=O)CNC(=O)c1ccncc1,"[-1, 0, 1]"
C16624,KEGG,"{u'e-': 108, u'H': 8, u'C': 9, u'O': 3, u'N': 3}","InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+",1,"[7, 8, 9, 10]","[9.88, 3.6, 1.9]",CC(=NNC(=O)c1ccncc1)C(=O)[O-],"[-2, -1, 0, 1]"
C16625,KEGG,"{u'e-': 138, u'H': 9, u'C': 11, u'O': 5, u'N': 3}","InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/b13-8+",1,"[8, 9, 10, 11, 12]","[9.88, 4.09, 2.94, 1.93]",[O-]C(=O)CCC(=NNC(=O)c1ccncc1)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C16626,KEGG,"{u'e-': 156, u'C': 12, u'H': 15, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",1,"[14, 15, 16, 17]","[10.97, 2.98, 1.6]",CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,"[-1, 0, 1, 2]"
C16627,KEGG,"{u'e-': 126, u'C': 10, u'H': 13, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)",1,"[12, 13]",[7.62],CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1,"[-1, 0]"
C16628,KEGG,"{u'e-': 164, u'C': 12, u'H': 15, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17)",1,"[14, 15, 16, 17]","[10.96, 2.98, 1.59]",COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CC(C)O,"[-1, 0, 1, 2]"
C16629,KEGG,"{u'e-': 164, u'C': 12, u'H': 15, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17)",1,"[14, 15, 16, 17]","[10.97, 2.98, 1.6]",COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CCCO,"[-1, 0, 1, 2]"
C16630,KEGG,"{u'e-': 68, u'C': 4, u'F': 1, u'H': 5, u'O': 2, u'N': 2}","InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)",0,"[5, 6, 7, 8]","[3.81, 1.85, 0.81]",FC1CNC(=O)NC1=O,"[0, 1, 2, 3]"
C16631,KEGG,"{u'e-': 78, u'C': 4, u'F': 1, u'H': 6, u'O': 3, u'N': 2}","InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)",0,"[6, 7]",[3.62],NC(=O)NCC(F)C(=O)[O-],"[-1, 0]"
C16632,KEGG,"{u'e-': 56, u'C': 3, u'F': 1, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)",1,"[5, 6, 7]","[9.0, 2.97]",[NH3+]CC(F)C(=O)[O-],"[-1, 0, 1]"
C16633,KEGG,"{u'e-': 136, u'C': 9, u'F': 1, u'H': 11, u'O': 6, u'N': 2}","InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",2,"[9, 10, 11, 12]","[13.93, 12.55, 5.89]",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O,"[-2, -1, 0, 1]"
C16634,KEGG,"{u'e-': 176, u'C': 9, u'F': 1, u'H': 10, u'O': 9, u'N': 2, u'P': 1}","InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1",1,"[9, 10, 11, 12, 13]","[12.56, 6.45, 5.81, 1.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])n1cc(F)c(=O)[nH]c1=O,"[-3, -2, -1, 0, 1]"
C16635,KEGG,"{u'e-': 128, u'C': 9, u'F': 1, u'H': 12, u'O': 4, u'N': 3}","InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1",1,"[11, 12, 13, 14]","[12.6, 5.5, 0.2]",C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(N)nc1=O,"[-1, 0, 1, 2]"
C16636,KEGG,{},,0,[0],[],,[0]
C16637,KEGG,"{u'e-': 112, u'H': 9, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.98, 12.31, 6.22, 1.16]",C[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C16638,KEGG,{},,0,[0],[],,[0]
C16639,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1",2,"[8, 9, 10]","[12.9, 11.31]",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C16640,KEGG,"{u'e-': 120, u'H': 26, u'C': 13, u'O': 2}","InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1",1,"[25, 26]",[13.42],CCCCCCCCCC(=O)[C@@H](O)CC,"[-1, 0]"
C16641,KEGG,"{u'e-': 312, u'H': 39, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1",2,"[37, 38, 39, 40]","[11.71, 9.47, 3.8]",CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12,"[-1, 0, 1, 2]"
C16643,KEGG,"{u'e-': 244, u'H': 27, u'C': 23, u'O': 9, u'N': 1}","InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1",4,"[23, 24, 25, 26, 27, 28]","[13.86, 13.17, 12.21, 9.17, 2.67]",C[NH+]1CC[C@]23[C@H]4Oc5c(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35,"[-4, -3, -2, -1, 0, 1]"
C16644,KEGG,"{u'e-': 106, u'H': 14, u'C': 10, u'O': 4}","InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3",1,"[13, 14]",[13.61],COc1c(OC)cc(cc1)C(O)CO,"[-1, 0]"
C16645,KEGG,"{u'e-': 578, u'C': 43, u'H': 70, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/t32-,36-,37-,38?,42-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77, 78]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16647,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",1,"[12, 13, 14]","[10.23, 2.06]",CC[NH+](CC)CC(=O)[O-],"[-1, 0, 1]"
C16648,KEGG,"{u'e-': 78, u'H': 13, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)",0,"[13, 14]",[5.06],CCCC(CC=C)C(=O)[O-],"[-1, 0]"
C16649,KEGG,"{u'e-': 88, u'H': 15, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)",0,"[15, 16]",[4.82],CCCC(CC(C)O)C(=O)[O-],"[-1, 0]"
C16650,KEGG,"{u'e-': 88, u'H': 15, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)",0,"[15, 16]",[4.83],CCCC(CCCO)C(=O)[O-],"[-1, 0]"
C16651,KEGG,"{u'e-': 88, u'H': 15, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)",0,"[15, 16]",[4.79],CCCC(C(O)CC)C(=O)[O-],"[-1, 0]"
C16652,KEGG,"{u'e-': 86, u'H': 13, u'C': 8, u'O': 3}","InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)",0,"[13, 14]",[4.53],CCCC(C(=O)[O-])C(=O)CC,"[-1, 0]"
C16653,KEGG,"{u'e-': 78, u'H': 13, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+",0,"[13, 14]",[5.18],CCC/C(=C\CC)/C(=O)[O-],"[-1, 0]"
C16654,KEGG,"{u'e-': 78, u'H': 13, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-",0,"[13, 14]",[5.01],CCCC(/C=C\C)C(=O)[O-],"[-1, 0]"
C16655,KEGG,"{u'e-': 86, u'H': 13, u'C': 8, u'O': 3}","InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)",0,"[13, 14]",[4.63],CCCC(CC(=O)C)C(=O)[O-],"[-1, 0]"
C16656,KEGG,"{u'e-': 76, u'H': 11, u'C': 8, u'O': 2}","InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+",0,"[11, 12]",[5.09],CCCC(=CC=C)C(=O)[O-],"[-1, 0]"
C16657,KEGG,"{u'e-': 86, u'H': 10, u'C': 7, u'O': 4}","InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",0,"[10, 11, 12]","[5.83, 4.27]",CCCC(CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C16658,KEGG,"{u'e-': 94, u'H': 12, u'C': 8, u'O': 4}","InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",0,"[12, 13, 14]","[4.88, 4.13]",CCCC(CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C16659,KEGG,"{u'e-': 150, u'H': 24, u'C': 20, u'N': 1}","InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+",1,"[23, 24]",[9.64],C/C=C\1/[NH+](C)C(C)CC1(c1ccccc1)c1ccccc1,"[0, 1]"
C16660,KEGG,"{u'e-': 142, u'H': 22, u'C': 19, u'N': 1}","InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3",1,"[21, 22]",[8.23],CCC1=[NH+]C(C)CC1(c1ccccc1)c1ccccc1,"[0, 1]"
C16661,KEGG,"{u'e-': 184, u'H': 30, u'C': 22, u'O': 2, u'N': 1}","InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m0/s1",1,"[29, 30]",[10.34],CC[C@H](OC(=O)C)C(C[C@H](C)[NH2+]C)(c1ccccc1)c1ccccc1,"[0, 1]"
C16662,KEGG,"{u'e-': 176, u'H': 28, u'C': 21, u'O': 2, u'N': 1}","InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/t16-,20-/m0/s1",1,"[27, 28]",[10.24],CC[C@H](OC(=O)C)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1,"[0, 1]"
C16663,KEGG,{},,0,[0],[],,[0]
C16664,KEGG,{},,0,[0],[],,[0]
C16665,KEGG,"{u'e-': 136, u'H': 29, u'C': 15, u'O': 2}","InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)",0,"[29, 30]",[4.95],CCC(C)CCCCCCCCCCC(=O)[O-],"[-1, 0]"
C16666,KEGG,"{u'e-': 82, u'H': 12, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",2,"[10, 11, 12]","[10.1, 9.26]",COc1c(O)ccc(C[NH3+])c1,"[-1, 0, 1]"
C16667,KEGG,"{u'e-': 286, u'H': 60, u'C': 31, u'O': 5}","InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1",0,[60],[],CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC,[0]
C16669,KEGG,{},,0,[0],[],,[0]
C16671,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)",0,"[7, 8, 9]","[6.83, 3.59]",[O-]C(=O)C1C=CC[NH+]=C1,"[0, 1, 2]"
C16672,KEGG,"{u'e-': 186, u'C': 16, u'H': 19, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1",0,"[19, 20, 21, 22, 23]","[6.7, 5.13, 3.62, 2.68]",CC1(C)S[C@@H]([NH2+][C@H]1C(=O)[O-])[C@H](NC(=O)Cc1ccccc1)C(=O)[O-],"[-1, 0, 1, 2, 3]"
C16673,KEGG,"{u'e-': 78, u'H': 10, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",2,"[8, 9, 10, 11]","[12.91, 8.7, 4.28]",NC(=O)C([NH3+])CCC(=O)[O-],"[-2, -1, 0, 1]"
C16674,KEGG,"{u'e-': 92, u'H': 9, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)",1,"[8, 9, 10, 11, 12]","[12.74, 4.42, 3.71, 1.8]",NC(=O)C(CCC(=O)[O-])NC=O,"[-2, -1, 0, 1, 2]"
C16675,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 1, u'N': 5}","InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)",2,"[8, 9, 10, 11]","[9.14, 7.69, 6.97]",Nc1nc2c(c(C[NH3+])c[nH]2)c(=O)[nH]1,"[-1, 0, 1, 2]"
C16676,KEGG,{},,0,[0],[],,[0]
C16677,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+",0,"[27, 28]",[5.0],C/C(=C\C=C\C(=CC(=O)[O-])C)/C=C/C1=C(C)C(O)CCC1(C)C,"[-1, 0]"
C16678,KEGG,"{u'e-': 170, u'H': 25, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+",0,"[25, 26]",[5.0],C/C(=C\C=CC(=CC(=O)[O-])C)/C=CC1=C(C)C(=O)CCC1(C)C,"[-1, 0]"
C16679,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+",0,"[27, 28]",[5.0],C/C(=C\C=C\C(=CC(=O)[O-])C)/C=C/C1=C(CO)CCCC1(C)C,"[-1, 0]"
C16680,KEGG,"{u'e-': 172, u'H': 27, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+",0,"[27, 28]",[4.94],C/C(=C\C=C\C(=CC(=O)[O-])C)/C=C/C12OC1(C)CCCC2(C)C,"[-1, 0]"
C16681,KEGG,"{u'e-': 156, u'H': 28, u'C': 20, u'O': 1}","InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+",0,[28],[],CC(=CC=O)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C16682,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+",0,[30],[],C/C(=C\CO)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C16683,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+",0,[28],[],C/C(=C\CO)/C=C/C=C(\C)/C=CC1=C(C)C(=O)CCC1(C)C,[0]
C16684,KEGG,{},,0,[0],[],,[0]
C16685,KEGG,{},,0,[0],[],,[0]
C16687,KEGG,"{u'e-': 778, u'H': 82, u'C': 48, u'O': 47, u'P': 2}","InChI=1S/C48H84O47P2/c49-1-9-17(54)26(63)33(70)42(83-9)92-40-31(68)23(60)14(89-48(40)95-97(77,78)80-7-15-21(58)25(62)32(69)41(74)82-15)6-79-46-38(29(66)19(56)11(3-51)86-46)93-47-39(30(67)20(57)12(4-52)87-47)91-44-36(73)37(24(61)13(5-53)84-44)90-43-34(71)28(65)22(59)16(88-43)8-81-96(75,76)94-45-35(72)27(64)18(55)10(2-50)85-45/h9-74H,1-8H2,(H,75,76)(H,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?,41+,42?,43?,44?,45-,46+,47?,48-/m1/s1",6,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[13.45, 12.88, 12.52, 12.2, 11.83, 11.18, 1.89, 1.29]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3OC3O[C@H](CO)[C@@H](O)[C@H](O)C3OC3O[C@H](CO)[C@@H](O)C(OC4O[C@H](COP(=O)([O-])O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C16688,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.56, 13.06, 12.4, 11.84, 6.25, 1.22]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16689,KEGG,"{u'e-': 204, u'H': 26, u'C': 15, u'O': 7, u'P': 2}","InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-",1,"[25, 26, 27, 28]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,"[-3, -2, -1, 0]"
C16690,KEGG,{},,0,[0],[],,[0]
C16691,KEGG,{},,0,[0],[],,[0]
C16692,KEGG,"{u'e-': 166, u'H': 22, u'C': 11, u'O': 8, u'N': 2}","InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1",4,"[18, 19, 20, 21, 22, 23]","[13.59, 12.89, 12.34, 9.23, 1.45]",NC(=O)CC[C@H]([NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C16693,KEGG,{},"InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h1,5,7,14-15H,6H2,2-4H3/b8-5-",2,"[-2, -1, 0]","[11.85, 10.02]",,"[-2, -1, 0]"
C16694,KEGG,"{u'e-': 110, u'H': 16, u'C': 13, u'O': 2}","InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3",0,[16],[],CC1C(=O)C=C(CC=C(C)C)C(=O)C1=C,[0]
C16695,KEGG,"{u'e-': 416, u'H': 82, u'C': 53, u'O': 2}","InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+",2,"[80, 81, 82]","[11.85, 10.02]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=CCc1cc(O)c(C)c(C)c1O)C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C16696,KEGG,"{u'e-': 106, u'H': 17, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14)",1,"[16, 17, 18, 19, 20]","[12.96, 6.94, 6.26, 4.42]",CC(C)CC(=O)NCCc1c[nH]cn1,"[-1, 0, 1, 2, 3]"
C16697,KEGG,"{u'e-': 76, u'H': 14, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/t7-/m0/s1",1,"[13, 14]",[7.5],O=C1CC[NH+]2CCCC[C@@H]12,"[0, 1]"
C16698,KEGG,"{u'e-': 196, u'C': 11, u'H': 17, u'O': 11, u'N': 1, u'P': 1}","InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4?,6-,7-,8-,9-,11?/m1/s1",2,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.14, 11.72, 6.54, 5.61, 3.52, 1.58, 0.97]",CC(O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])OC(O)[C@@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C16699,KEGG,"{u'e-': 182, u'H': 14, u'C': 9, u'O': 12, u'P': 1}","InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3?,4-,5-,6+,7+,9?/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[13.2, 12.21, 6.37, 3.35, 1.22]",OCC(OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C16700,KEGG,"{u'e-': 72, u'H': 6, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",2,"[4, 5, 6]","[11.88, 7.46]",Oc1c(O)cc(C=O)cc1,"[-2, -1, 0]"
C16701,KEGG,"{u'e-': 138, u'H': 18, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2",4,"[14, 15, 16, 17, 18]","[12.71, 10.41, 9.64, 8.81]",Oc1ccc(CC[NH2+]Cc2cc(O)c(O)cc2)cc1,"[-3, -2, -1, 0, 1]"
C16702,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3",3,"[17, 18, 19, 20]","[10.49, 9.86, 9.1]",COc1c(O)cc(C[NH2+]CCc2ccc(O)cc2)cc1,"[-2, -1, 0, 1]"
C16703,KEGG,"{u'e-': 144, u'H': 18, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/t13-,16-/m0/s1",1,"[17, 18]",[9.46],COc1c2O[C@H]3CC(=O)C=C[C@@]43CC[NH2+]Cc(cc1)c24,"[0, 1]"
C16704,KEGG,"{u'e-': 120, u'H': 18, u'C': 12, u'O': 3, u'N': 1}","InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3",2,"[16, 17, 18]","[10.27, 8.59]",COc1c(OC)c(O)c2C(C)[NH2+]CCc2c1,"[-1, 0, 1]"
C16705,KEGG,"{u'e-': 128, u'H': 20, u'C': 13, u'O': 3, u'N': 1}","InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3",1,"[19, 20]",[8.59],COc1c(OC)c(OC)c2C(C)[NH2+]CCc2c1,"[0, 1]"
C16706,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2",1,"[9, 10]",[9.51],Oc1ccc(CCC=O)cc1,"[-1, 0]"
C16707,KEGG,"{u'e-': 200, u'H': 28, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1",3,"[25, 26, 27, 28]","[10.4, 9.8, 8.01]",COc1cc(CC[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc(O)c1OC,"[-2, -1, 0, 1]"
C16708,KEGG,"{u'e-': 198, u'H': 26, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1",2,"[24, 25, 26]","[10.04, 7.81]",COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O,"[-1, 0, 1]"
C16709,KEGG,"{u'e-': 206, u'H': 28, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1",1,"[27, 28]",[7.81],COC1=C[C@@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(OC)c(OC)c24)C3=CC1=O,"[0, 1]"
C16710,KEGG,"{u'e-': 212, u'H': 25, u'C': 22, u'O': 6, u'N': 1}","InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1",0,[25],[],COc1c(OC)c(OC)c2c(CC[C@H](N(C)C=O)c3cc(=O)c(OC)ccc23)c1,[0]
C16711,KEGG,{},,0,[0],[],,[0]
C16712,KEGG,"{u'e-': 190, u'H': 24, u'C': 20, u'O': 5, u'N': 1}","InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1",1,"[23, 24]",[9.42],COc1c(OC)c(OC)c2c(CC[C@H]([NH3+])c3cc(=O)c(OC)ccc23)c1,"[0, 1]"
C16713,KEGG,"{u'e-': 198, u'H': 26, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3",3,"[23, 24, 25, 26]","[10.22, 9.52, 7.01]",COc1c(O)c2c3C(CCc4cc(O)c(OC)c(OC)c24)[NH+](C)CCc3c1,"[-2, -1, 0, 1]"
C16714,KEGG,"{u'e-': 206, u'H': 28, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3",1,"[27, 28, 29]","[9.74, 7.0]",COc1c(O)c2c3C(CCc4cc(OC)c(OC)c(OC)c24)[NH+](C)CCc3c1,"[0, 1, 2]"
C16715,KEGG,"{u'e-': 98, u'H': 6, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)",1,"[5, 6, 7]","[11.39, 3.54]",[O-]C(=O)c1cc(=O)[nH]c2ccccc12,"[-2, -1, 0]"
C16716,KEGG,"{u'e-': 84, u'H': 7, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",1,"[6, 7, 8, 9]","[12.1, 6.56, 0.92]",Oc1cc(=O)c2ccccc2[nH]1,"[-1, 0, 1, 2]"
C16717,KEGG,"{u'e-': 260, u'H': 31, u'C': 26, u'O': 9}","InChI=1S/C26H32O9/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(34-22)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)33-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,27H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",0,"[31, 32]",[4.07],CC1(C)O[C@@H](CC(=O)[O-])[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1cocc1,"[-1, 0]"
C16718,KEGG,"{u'e-': 260, u'H': 31, u'C': 26, u'O': 9}","InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",1,"[30, 31, 32]","[13.53, 4.07]",CC1(C)O[C@H]2CC(=O)OC[C@]32[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O)c2cocc2)[C@]21O[C@@H]2C(=O)[O-],"[-2, -1, 0]"
C16719,KEGG,"{u'e-': 82, u'H': 14, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1",2,"[12, 13, 14]","[13.9, 9.37]",C[C@H]([NH3+])[C@H](O)c1ccccc1,"[-1, 0, 1]"
C16720,KEGG,{},,0,[0],[],,[0]
C16721,KEGG,"{u'e-': 138, u'H': 17, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1",0,"[17, 18]",[4.04],COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O,"[0, 1]"
C16722,KEGG,{},,0,[0],[],,[0]
C16723,KEGG,"{u'e-': 270, u'H': 28, u'C': 26, u'O': 9, u'N': 2}","InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1",3,"[25, 26, 27, 28, 29]","[13.2, 12.21, 9.05, 0.09]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c(O)c6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C16724,KEGG,"{u'e-': 264, u'H': 30, u'C': 26, u'O': 8, u'N': 2}","InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1",2,"[28, 29, 30, 31]","[13.2, 12.21, 0.05]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C16725,KEGG,"{u'e-': 262, u'H': 28, u'C': 26, u'O': 8, u'N': 2}","InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1",2,"[26, 27, 28, 29]","[13.2, 12.21, 3.11]",OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C16726,KEGG,"{u'e-': 156, u'H': 21, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18+/m0/s1",1,"[20, 21, 22]","[7.14, 2.28]",C=C[C@H]1C[NH+]2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12,"[0, 1, 2]"
C16727,KEGG,"{u'e-': 160, u'H': 25, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13?,14?,18-/m0/s1",1,"[24, 25]",[7.84],OCCc1c([nH]c2ccccc12)[C@@H]1CC2CC[NH+]1CC2C=C,"[0, 1]"
C16728,KEGG,"{u'e-': 172, u'H': 23, u'C': 20, u'O': 2, u'N': 2}","InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14?,19?/m0/s1",1,"[22, 23, 24]","[7.13, 2.39]",COc1ccc2nccc(C(=O)C3CC4CC[NH+]3C[C@@H]4C=C)c2c1,"[0, 1, 2]"
C16729,KEGG,{},,0,[0],[],,[0]
C16730,KEGG,{},,0,[0],[],,[0]
C16731,KEGG,{},,0,[0],[],,[0]
C16732,KEGG,{},,0,[0],[],,[0]
C16733,KEGG,{},,0,[0],[],,[0]
C16734,KEGG,{},,0,[0],[],,[0]
C16735,KEGG,"{u'e-': 158, u'H': 23, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/t13-,14-,18-/m0/s1",1,"[22, 23]",[7.04],C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O,"[0, 1]"
C16736,KEGG,{},,0,[0],[],,[0]
C16737,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1",2,"[7, 8, 9, 10]","[13.84, 12.4, 3.82]",O[C@H](CC(=O)[O-])[C@H](O)[C@@H](O)C=O,"[-3, -2, -1, 0]"
C16738,KEGG,{},,0,[0],[],,[0]
C16739,KEGG,{},,0,[0],[],,[0]
C16740,KEGG,{},,0,[0],[],,[0]
C16741,KEGG,"{u'e-': 88, u'H': 15, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1",2,"[13, 14, 15, 16]","[9.75, 9.07, 2.45]",[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C16742,KEGG,"{u'e-': 88, u'H': 15, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m0/s1",2,"[13, 14, 15, 16]","[9.75, 9.07, 2.45]",[NH3+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C16743,KEGG,"{u'e-': 128, u'C': 6, u'H': 14, u'O': 6, u'N': 2, u'P': 1}","InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5-/m0/s1",2,"[12, 13, 14, 15, 16, 17]","[10.17, 9.41, 6.66, 2.35, 1.43]",[NH3+]C[C@H](CC[C@H]([NH3+])C(=O)[O-])OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C16744,KEGG,"{u'e-': 136, u'H': 14, u'C': 10, u'O': 6, u'N': 2}","InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7?,9-/m1/s1",3,"[11, 12, 13, 14]","[13.93, 12.55, 7.42]",Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2O)c(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C16745,KEGG,"{u'e-': 128, u'H': 12, u'C': 9, u'O': 6, u'N': 2}","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7?,8-/m1/s1",3,"[9, 10, 11, 12]","[13.93, 12.55, 7.48]",OC[C@H]1O[C@H](C(O)[C@@H]1O)n1ccc(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C16746,KEGG,"{u'e-': 324, u'H': 55, u'C': 33, u'O': 8, u'N': 1}","InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26?,27-,28-,29+,30-,31-/m0/s1",1,"[54, 55]",[12.2],C[C@@H](C/C(=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\C(O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)/C)[C@@H](O)[C@H](C)[C@@H](OC(=O)N)[C@@H](C)/C=C\C=C,"[-1, 0]"
C16747,KEGG,"{u'e-': 220, u'H': 40, u'C': 17, u'O': 4, u'N': 7}","InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m0/s1",5,"[35, 36, 37, 38, 39, 40, 41]","[13.04, 12.22, 11.57, 10.72, 8.44, 5.33]",NC(=[NH2+])NCCCC[C@H](O)CC(=O)N[C@@H](O)C(=O)NCCCC[NH2+]CCC[NH3+],"[-2, -1, 0, 1, 2, 3, 4]"
C16748,KEGG,"{u'e-': 80, u'H': 6, u'C': 7, u'O': 4}","InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2",1,"[5, 6]",[11.65],OC1OCC=C2OC(=O)C=C12,"[-1, 0]"
C16749,KEGG,"{u'e-': 458, u'H': 65, u'C': 44, u'O': 16}","InChI=1S/C44H66O16/c1-21-39(50)32(57-24(4)46)17-37(54-21)60-41-23(3)56-36(16-31(41)48)59-40-22(2)55-35(15-30(40)47)58-27-9-11-42(5)26(14-27)7-8-29-28(42)10-12-43(6)38(25-13-34(49)52-19-25)33(53-20-45)18-44(29,43)51/h13,20-23,26-33,35-41,47-48,50-51H,7-12,14-19H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+/m1/s1",2,"[63, 64, 65, 66]","[13.62, 13.02, 6.82]",C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H]([C@H](C[C@]54O)OC=O)C4=CC(=O)O[CH-]4)C3)O[C@@H]2C)O[C@@H]1C,"[-3, -2, -1, 0]"
C16750,KEGG,"{u'e-': 184, u'H': 28, u'C': 17, u'O': 6, u'N': 1}","InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1",2,"[26, 27, 28]","[11.34, 7.22]",CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CC[NH+]2CC[C@@H](OC(=O)C)[C@@H]12,"[-1, 0, 1]"
C16751,KEGG,"{u'e-': 184, u'H': 28, u'C': 17, u'O': 6, u'N': 1}","InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11?,14-,15-,17+/m1/s1",2,"[26, 27, 28]","[11.34, 7.22]",CC(C)[C@](O)(C(C)O)C(=O)OCC1=CC[NH+]2CC[C@@H](OC(=O)C)[C@@H]12,"[-1, 0, 1]"
C16752,KEGG,"{u'e-': 256, u'H': 32, u'C': 24, u'O': 10}","InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1",0,[32],[],CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)(C)OC(=O)C)[C@]3(CO3)[C@@H]12,[0]
C16753,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1",0,[14],[],COc1cc2c([C@@H]3CCO[C@@H]3O2)c2c1c1c(C(=O)CC1)c(=O)o2,[0]
C16754,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1",0,[14],[],COc1cc2c([C@@H]3CCO[C@@H]3O2)c2c1c1c(C(=O)OCC1)c(=O)o2,[0]
C16755,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1",0,[12],[],COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1c(C(=O)OCC1)c(=O)o2,[0]
C16756,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1",1,"[11, 12]",[11.42],COc1cc2c(c3c1c1c(C(=O)CC1)c(=O)o3)[C@]1(O)C=CO[C@@H]1O2,"[-1, 0]"
C16757,KEGG,"{u'e-': 124, u'H': 14, u'C': 9, u'S': 3, u'O': 1}","InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-",0,[14],[],C=CCSS/C=C\CS(=O)CC=C,[0]
C16758,KEGG,"{u'e-': 124, u'H': 14, u'C': 9, u'S': 3, u'O': 1}","InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+",0,[14],[],C=CCSS/C=C/CS(=O)CC=C,[0]
C16759,KEGG,"{u'e-': 86, u'C': 6, u'H': 11, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1",1,"[10, 11, 12]","[9.14, 2.53]",[NH3+][C@@H](CSCC=C)C(=O)[O-],"[-1, 0, 1]"
C16760,KEGG,"{u'e-': 134, u'H': 12, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2",2,"[10, 11, 12]","[9.04, 8.38]",OCc1cc2c(c(O)c1)C(=O)c1c(C2)cccc1O,"[-2, -1, 0]"
C16761,KEGG,"{u'e-': 404, u'C': 30, u'H': 34, u'O': 15, u'N': 5, u'Br': 1}","InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21?,26?,29+,30+/m0/s1",5,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.33, 12.85, 12.32, 11.78, 10.22, 3.05, 2.13]",C[C@@]1(O)C2=C(CNc3c(N2)c(=O)[nH]c(=O)[nH]3)[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C2OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]21C(=O)Nc1c2ccc(Br)c1,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C16762,KEGG,"{u'e-': 598, u'H': 86, u'C': 60, u'O': 19}","InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1",3,"[83, 84, 85, 86]","[13.82, 13.44, 12.87]",C[C@H]1[C@H](C)[C@@]2(C[C@H](O)CO2)O[C@@H]2[C@@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8C=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]1[C@@H](C)[C@@H]2O)O[C@H]1CC=C[C@@H](O[C@@H]1[C@H]%10O)/C=C/[C@H](O)CO,"[-3, -2, -1, 0]"
C16763,KEGG,"{u'e-': 298, u'H': 22, u'C': 30, u'O': 12}","InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3",6,"[16, 17, 18, 19, 20, 21, 22]","[10.89, 10.3, 9.35, 8.79, 8.25, 7.72]",Cc1cc(O)c2C(=O)C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7C(=O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16764,KEGG,"{u'e-': 282, u'H': 22, u'C': 30, u'O': 10}","InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-32,35-38H,1-2H3",4,"[18, 19, 20, 21, 22]","[9.5, 8.82, 7.87, 7.3]",Cc1cc2c(c(O)c1)C(=O)C1C(=O)C3C(O)C4C5C(O)C(C(=O)C6C(=O)c7c(cc(C)cc7O)C(=O)C356)C14C2=O,"[-4, -3, -2, -1, 0]"
C16765,KEGG,"{u'e-': 132, u'H': 13, u'C': 13, u'O': 5}","InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1",1,"[12, 13, 14]","[9.53, 3.55]",C[C@H]1OC=C2C(=O)C(C(=O)[O-])C(=O)C(=C2[C@@H]1C)C,"[-2, -1, 0]"
C16766,KEGG,"{u'e-': 216, u'H': 30, u'C': 23, u'O': 6}","InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1",1,"[29, 30]",[12.6],COc1cc(=O)oc(/C=C/C=C/C=C/C(=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)/C)c1C,"[-1, 0]"
C16767,KEGG,"{u'e-': 274, u'H': 30, u'C': 26, u'O': 11}","InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1",2,"[28, 29, 30]","[13.89, 12.34]",CCCCCC[C@@H](O)[C@H]1[C@@H](O)C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@H](O)[C@@H]1CC=CC(=O)O1)C(=O)OC2=O,"[-2, -1, 0]"
C16768,KEGG,"{u'e-': 238, u'C': 17, u'Cl': 1, u'H': 18, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C17H18ClN3O6S2/c1-15-13(23)21-12-16(25,11(22)17(21,29-28-15)14(24)20(15)2)6-5-7(18)9(26-3)10(27-4)8(6)19-12/h5,11-12,19,22,25H,1-4H3/t11-,12-,15-,16-,17-/m1/s1",3,"[15, 16, 17, 18, 19]","[13.59, 12.29, 11.15, 0.54]",COc1c2N[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C,"[-3, -2, -1, 0, 1]"
C16769,KEGG,"{u'e-': 354, u'H': 47, u'C': 32, u'O': 10, u'Br': 1}","InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1",2,"[45, 46, 47]","[11.52, 8.92]",CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1c(Br)ccc(O)c1,"[-2, -1, 0]"
C16770,KEGG,"{u'e-': 388, u'H': 46, u'C': 32, u'O': 10, u'Br': 2}","InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1",2,"[44, 45, 46]","[11.52, 7.54]",CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)c(Br)cc1Br,"[-2, -1, 0]"
C16771,KEGG,"{u'e-': 312, u'H': 46, u'C': 31, u'O': 10}","InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25?,28?,30-,31-/m0/s1",2,"[44, 45, 46]","[11.52, 9.36]",CO[C@@H](CC[C@H](C)C1O[C@@]23CC(OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1,"[-2, -1, 0]"
C16772,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3",0,[18],[],CC1=CCC(CC1)C(C)(C)O,[0]
C16773,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1",0,[26],[],CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1,[0]
C16774,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3",0,[26],[],CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O,[0]
C16775,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1",0,[24],[],CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C,[0]
C16776,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m0/s1",0,[24],[],C[C@@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1,[0]
C16777,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3",0,[16],[],CC(C)C12CC1C(=C)CC2,[0]
C16778,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-",0,[12],[],C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O,[0]
C16779,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+",0,[22],[],CC(=CCC/C(=C/CCc1cocc1)/C)C,[0]
C16780,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1",0,[30],[],CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C,[0]
C16781,KEGG,"{u'e-': 202, u'H': 30, u'C': 22, u'O': 5}","InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1",0,[30],[],CC/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(\C)/C(=O)OC)C1(C)C,[0]
C16782,KEGG,"{u'e-': 144, u'H': 36, u'C': 17, u'N': 1}","InChI=1S/C17H35N/c1-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(2)18-17/h16-18H,3-15H2,1-2H3/t16-,17-/m1/s1",1,"[35, 36]",[10.67],CCCCCCCCCCC[C@@H]1CCC[C@@H](C)[NH2+]1,"[0, 1]"
C16783,KEGG,"{u'e-': 270, u'H': 50, u'C': 30, u'O': 5}","InChI=1S/C30H50O5/c1-26(2)21-9-8-20-19(28(21,5)13-12-22(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-23(32)35-24(17)25(33)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18+,19+,21+,22+,23-,24-,25+,28-,29+,30-/m1/s1",2,"[48, 49, 50]","[13.15, 12.35]",CC(C)(O)[C@@H](O)[C@@H]1O[C@@H](O)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,"[-2, -1, 0]"
C16784,KEGG,"{u'e-': 418, u'H': 68, u'C': 41, u'O': 13}","InChI=1S/C41H68O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-19-36(49)27-41(54)28-37(50)20-11-18-35(48)26-40(53)23-32(45)15-8-5-7-14-31(44)22-39(52)24-33(46)16-9-12-29(2)42/h30,38-41,43,51-54H,3-28H2,1-2H3",0,[68],[],CCCCCC(O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCCCC(=O)CC(O)CC(=O)CCCC(=O)C,[0]
C16785,KEGG,"{u'e-': 324, u'H': 62, u'C': 33, u'O': 8}","InChI=1S/C33H62O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h26-28,31-32,34-36,39-40H,3-25H2,1-2H3/t26-,27+,28+,31+,32+/m0/s1",0,[62],[],CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)C[C@H](C)O,[0]
C16786,KEGG,"{u'e-': 238, u'H': 31, u'C': 23, u'O': 6, u'N': 3}","InChI=1S/C23H31N3O6/c1-13(2)19-22(29)26-18(8-6-7-16-9-11-17(31-5)12-10-16)21(28)24-14(3)20(27)25-15(4)23(30)32-19/h9-13,15,18-19H,3,6-8H2,1-2,4-5H3,(H,24,28)(H,25,27)(H,26,29)/t15-,18-,19-/m0/s1",1,"[30, 31, 32, 33, 34, 35]","[7.97, 4.71, 3.93, 2.25, 1.37]",COc1ccc(CCC[C@@H]2NC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)C(=C)NC2=O)C(C)C)cc1,"[-1, 0, 1, 2, 3, 4]"
C16787,KEGG,"{u'e-': 220, u'H': 26, u'C': 23, u'O': 6, u'N': 1}","InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+",0,"[26, 27, 28, 29]","[6.08, 4.15, 1.44]",CC(C(NC(=O)C)C(=O)OC(/C=C/C=CC=CC(=O)[O-])C1(C)CO1)c1ccccc1,"[-1, 0, 1, 2]"
C16788,KEGG,"{u'e-': 132, u'H': 16, u'C': 14, u'O': 4}","InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1",2,"[14, 15, 16]","[13.47, 8.35]",C/C=C/[C@H](O)[C@H](O)C=Cc1c(C=O)c(O)ccc1,"[-2, -1, 0]"
C16789,KEGG,"{u'e-': 100, u'H': 7, u'C': 7, u'O': 2, u'N': 5}","InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3",0,[7],[],Cn1ncnc2c(=O)n(C)c(=O)nc12,[0]
C16790,KEGG,"{u'e-': 172, u'H': 24, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1",0,"[24, 25, 26, 27]","[6.29, 4.06, 1.3]",CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(=O)[O-],"[-1, 0, 1, 2]"
C16791,KEGG,"{u'e-': 598, u'H': 86, u'C': 60, u'O': 19}","InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44?,45-,46+,47?,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1",1,"[85, 86]",[13.85],C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)CC3O2)OC2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO,"[-1, 0]"
C16792,KEGG,"{u'e-': 152, u'H': 26, u'C': 17, u'O': 3}","InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1",2,"[24, 25, 26]","[13.81, 13.14]",CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C,"[-2, -1, 0]"
C16793,KEGG,"{u'e-': 280, u'H': 63, u'C': 32, u'O': 3}","InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/t30-,31-/m1/s1",0,"[63, 64]",[4.79],CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)[O-],"[-1, 0]"
C16794,KEGG,"{u'e-': 168, u'H': 37, u'C': 19, u'O': 2}","InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)",0,"[37, 38]",[4.95],CCCCCCCCC(C)CCCCCCCCC(=O)[O-],"[-1, 0]"
C16795,KEGG,"{u'e-': 140, u'H': 27, u'C': 16, u'O': 2}","InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1",0,"[27, 28]",[4.95],[O-]C(=O)CCCCCCCCCC[C@@H]1CCC=C1,"[-1, 0]"
C16796,KEGG,"{u'e-': 140, u'H': 10, u'C': 15, u'O': 5}","InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3",3,"[7, 8, 9, 10]","[10.54, 8.83, 8.06]",Cc1cc(O)c2C(=O)c3c(cccc3O)C(=O)c2c1O,"[-3, -2, -1, 0]"
C16797,KEGG,"{u'e-': 444, u'H': 39, u'C': 42, u'O': 19}","InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.56, 12.59, 12.02, 10.77, 8.94, 8.32, 3.53]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(CO)cc2O)[C@@H]3[C@@H]2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3)C(=O)c3c2cc(cc3O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C16798,KEGG,"{u'e-': 444, u'H': 39, u'C': 42, u'O': 19}","InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1",6,"[33, 34, 35, 36, 37, 38, 39, 40]","[13.56, 12.59, 12.02, 10.77, 8.94, 8.32, 3.53]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(CO)cc2O)[C@H]3[C@@H]2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3)C(=O)c3c2cc(cc3O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C16799,KEGG,"{u'e-': 306, u'H': 32, u'C': 27, u'O': 14}","InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",5,"[27, 28, 29, 30, 31, 32]","[13.62, 13.13, 12.63, 12.05, 8.53]",OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(cc(CO)cc2O)[C@@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16800,KEGG,"{u'e-': 298, u'H': 32, u'C': 27, u'O': 13}","InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",5,"[27, 28, 29, 30, 31, 32]","[13.62, 13.13, 12.63, 12.05, 8.8]",Cc1cc2c(c(O)c1)C(=O)c1c(cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16801,KEGG,"{u'e-': 298, u'H': 32, u'C': 27, u'O': 13}","InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",5,"[27, 28, 29, 30, 31, 32]","[13.62, 13.13, 12.63, 12.05, 8.8]",Cc1cc2c(c(O)c1)C(=O)c1c(cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16802,KEGG,"{u'e-': 304, u'H': 30, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.5, 13.0, 12.43, 11.91, 8.3]",C[C@@H]1O[C@@H](Oc2cc3c(C(=O)c4c(cc(C)cc4O)C3=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16803,KEGG,"{u'e-': 296, u'H': 28, u'C': 26, u'O': 14}","InChI=1S/C26H28O14/c1-10-2-12-17(14(29)3-10)21(32)18-13(19(12)30)4-11(40-26(36)9-37-8-25(26,35)7-28)5-15(18)38-24-23(34)22(33)20(31)16(6-27)39-24/h2-5,16,20,22-24,27-29,31,33-36H,6-9H2,1H3/t16-,20-,22+,23-,24-,25-,26-/m1/s1",5,"[23, 24, 25, 26, 27, 28]","[13.23, 12.45, 11.89, 9.91, 8.29]",Cc1cc2c(c(O)c1)C(=O)c1c(cc(O[C@]3(O)COC[C@]3(O)CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O,"[-5, -4, -3, -2, -1, 0]"
C16804,KEGG,"{u'e-': 90, u'H': 10, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4,10H,1H2,2-3H3",1,"[9, 10]",[10.14],COC1=CC(=O)OC1(O)C(=C)C,"[-1, 0]"
C16805,KEGG,"{u'e-': 178, u'H': 14, u'C': 19, u'O': 4, u'Cl': 1}","InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3",0,"[14, 15]",[5.15],CC(=O)CC(c1ccc(Cl)cc1)c1c([O-])c2ccccc2oc1=O,"[-1, 0]"
C16806,KEGG,"{u'e-': 154, u'H': 15, u'C': 19, u'O': 3}","InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2",0,"[15, 16]",[5.64],[O-]c1c(C2CCCc3ccccc23)c(=O)oc2ccccc12,"[-1, 0]"
C16807,KEGG,"{u'e-': 234, u'H': 23, u'C': 31, u'O': 3}","InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2",0,"[23, 24]",[5.8],[O-]c1c(C2CC(Cc3ccccc23)c2ccc(cc2)c2ccccc2)c(=O)oc2ccccc12,"[-1, 0]"
C16808,KEGG,"{u'e-': 252, u'H': 22, u'C': 25, u'O': 10}","InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1",4,"[18, 19, 20, 21, 22]","[12.29, 10.02, 9.28, 7.75]",COc1c(O)ccc(c1)C1Oc2c(OC1CO)cc(cc2)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C16809,KEGG,"{u'e-': 226, u'H': 30, u'C': 22, u'O': 8}","InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1",0,[30],[],CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)C)[C@@]12CO1,[0]
C16810,KEGG,"{u'e-': 182, u'H': 26, u'C': 22, u'O': 3}","InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1",0,[26],[],CC(=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C,[0]
C16811,KEGG,"{u'e-': 114, u'H': 10, u'C': 12, u'O': 4}","InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3",0,[10],[],CC(=O)OCc1cocc2c(C=O)ccc12,[0]
C16812,KEGG,"{u'e-': 138, u'H': 16, u'C': 15, u'O': 4}","InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3",0,[16],[],CC(C)CC(=O)OCc1cocc2c(C=O)ccc12,[0]
C16813,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1",0,[26],[],CC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@@]2(C)C1,[0]
C16814,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+",0,[24],[],CC(=CCC/C(=C\1/CCC(=CC1)C)/C)C,[0]
C16815,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(=C[C@@H]12)C,[0]
C16816,KEGG,"{u'e-': 224, u'H': 24, u'C': 20, u'O': 10}","InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10-,11-,12+,16-,18+,19?,20+/m0/s1",2,"[22, 23, 24]","[13.36, 12.05]",C[C@H]1[C@H]2[C@@H](OC1=O)[C@H](O)C13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)[C@H](O)[C@@]31[C@@H]([C@H]4O)C(C)(C)C,"[-2, -1, 0]"
C16817,KEGG,"{u'e-': 68, u'C': 5, u'H': 7, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1",0,"[7, 8, 9]","[6.72, 2.82]",C=C[C@H]1CNC(=S)O1,"[0, 1, 2]"
C16818,KEGG,"{u'e-': 200, u'H': 42, u'C': 25, u'O': 1}","InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1",0,[42],[],C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)C(=CC[C@@H]12)C,[0]
C16819,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@H](C)CO2,[0]
C16820,KEGG,"{u'e-': 382, u'H': 54, u'C': 36, u'O': 14}","InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31?,32?,33-,34+,35+,36+/m1/s1",4,"[50, 51, 52, 53, 54, 55]","[13.98, 13.15, 12.2, 7.18, 0.27]",CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C16821,KEGG,"{u'e-': 76, u'H': 12, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3",1,"[11, 12]",[8.75],COC(=O)C1=CCC[NH2+]C1,"[0, 1]"
C16822,KEGG,"{u'e-': 190, u'H': 17, u'C': 20, u'O': 4, u'N': 3}","InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1",1,"[16, 17, 18, 19]","[11.71, 3.91, 0.02]",CC[C@@]1(O)C(=O)OCc2c1cc1n(Cc3cc4c(N)cccc4nc13)c2=O,"[-1, 0, 1, 2]"
C16823,KEGG,"{u'e-': 222, u'H': 32, u'C': 22, u'O': 4, u'N': 4}","InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2",0,[32],[],CN(CCCCCCN(C)C(=O)Oc1c[n+](C)ccc1)C(=O)Oc1c[n+](C)ccc1,[2]
C16825,KEGG,"{u'e-': 110, u'H': 22, u'C': 12, u'O': 2}","InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12?/m1/s1",0,[22],[],CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C,[0]
C16826,KEGG,"{u'e-': 204, u'H': 26, u'C': 15, u'O': 7, u'P': 2}","InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-",1,"[25, 26, 27, 28]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,"[-3, -2, -1, 0]"
C16827,KEGG,"{u'e-': 172, u'H': 18, u'C': 15, u'O': 8}","InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1",3,"[15, 16, 17, 18]","[13.19, 12.2, 9.4]",OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C16828,KEGG,"{u'e-': 92, u'H': 5, u'C': 9, u'O': 4}","InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+",0,"[5, 6]",[4.13],[O-]C(=O)C=CC1=CC(=O)C(=O)C=C1,"[-1, 0]"
C16829,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+",0,[24],[],C/C/1=C\CCC(=C)/C=C/C(C)(C)CCC1,[0]
C16830,KEGG,{},,0,[0],[],,[0]
C16831,KEGG,"{u'e-': 116, u'H': 14, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1",1,"[13, 14, 15]","[9.41, 2.6]",Cc1c(C[C@H]([NH3+])C(=O)[O-])c2ccccc2[nH]1,"[-1, 0, 1]"
C16832,KEGG,{},,0,[0],[],,[0]
C16833,KEGG,"{u'e-': 478, u'C': 30, u'H': 42, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18-,19-,23-,24-,25?,29-/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[8.89, 6.14, 5.57, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C16834,KEGG,"{u'e-': 50, u'H': 12, u'C': 5, u'O': 1}","InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",0,[12],[],CCCCCO,[0]
C16835,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2",0,[6],[],O=CCCC=O,[0]
C16836,KEGG,"{u'e-': 116, u'H': 20, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15)",1,"[19, 20, 21]","[9.6, 4.04]",[O-]C(=O)N1CCC(CC1)[NH+]1CCCCC1,"[-1, 0, 1]"
C16837,KEGG,"{u'e-': 78, u'H': 12, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)",1,"[11, 12, 13]","[9.98, 4.03]",[NH3+]C1CCN(CC1)C(=O)[O-],"[-1, 0, 1]"
C16838,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3",3,"[7, 8, 9, 10]","[10.26, 8.51, 7.63]",Cc1cc(O)cc2c1c1c(c(=O)o2)c(O)cc(O)c1,"[-3, -2, -1, 0]"
C16839,KEGG,"{u'e-': 468, u'H': 70, u'C': 49, u'O': 13}","InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1",0,[70],[],C[C@H]1C[C@@H]2O[C@]3(C)C[C@H](C)C[C@@H]4OC(=O)C[C@H]4O[C@H]3C[C@H]2O[C@H]2C/C=C\C[C@H]3O[C@H]4CCC[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@@H]7O[C@@H]6C[C@]5(C)O[C@@H]4C=CC[C@@H]3O[C@H]12,[0]
C16840,KEGG,"{u'e-': 158, u'H': 12, u'C': 15, u'Br': 1, u'N': 3}","InChI=1S/C15H12BrN3/c16-9-3-4-10-11-5-7-18-15(12-2-1-6-17-12)14(11)19-13(10)8-9/h3-5,7-8,19H,1-2,6H2",1,"[11, 12, 13, 14]","[12.44, 4.65, 0.13]",Brc1cc2c(cc1)c1c([nH]2)c(ncc1)C1=NCCC1,"[-1, 0, 1, 2]"
C16841,KEGG,"{u'e-': 346, u'C': 34, u'H': 67, u'O': 5, u'N': 3, u'S': 1}","InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1",3,"[64, 65, 66, 67]","[11.15, 10.17, 8.85]",CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH2+]CCC[NH2+]CCCC[NH3+])OS(=O)(=O)[O-],"[-1, 0, 1, 2]"
C16842,KEGG,"{u'e-': 124, u'C': 6, u'H': 9, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C6H10N2O6S/c1-4(9)7-6(14-2)3-8(5(6)10)15(11,12)13/h3H2,1-2H3,(H,7,9)(H,11,12,13)/t6-/m1/s1",0,"[9, 10]",[5.14],CO[C@@]1(CN(C1=O)S(=O)(=O)[O-])NC(=O)C,"[-1, 0]"
C16843,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1",2,"[12, 13, 14]","[12.91, 8.06]",OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O,"[-1, 0, 1]"
C16844,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/HO/h1H,0,[2],[],O,[0]
C16845,KEGG,"{u'e-': 32, u'O': 3, u'N': 1}",InChI=1S/HNO3/c2-1-4-3/h3H/p-1,0,"[0, 1]",[6.55],[O-]ON=O,"[-1, 0]"
C16846,KEGG,"{u'e-': 156, u'H': 21, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18-/m0/s1",1,"[20, 21, 22]","[7.14, 2.28]",C=C[C@H]1C[NH+]2CCC1C[C@H]2C(=O)c1ccnc2ccccc12,"[0, 1, 2]"
C16847,KEGG,"{u'e-': 600, u'H': 89, u'C': 57, u'O': 15, u'N': 7}","InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1",1,"[88, 89, 90, 91, 92, 93, 94]","[13.41, 4.88, 4.36, 3.82, 1.89, 1.2]",CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C,"[-1, 0, 1, 2, 3, 4, 5]"
C16848,KEGG,"{u'e-': 126, u'H': 9, u'C': 6, u'O': 8, u'P': 1}","InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1",2,"[7, 8, 9, 10, 11]","[13.23, 11.26, 6.21, 1.18]",CC(=O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C16849,KEGG,"{u'e-': 86, u'H': 3, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)",0,"[3, 4, 5]","[6.16, 1.13]",[O-]P(=O)([O-])OCC(=O)C=O,"[-2, -1, 0]"
C16850,KEGG,"{u'e-': 102, u'H': 13, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1",2,"[11, 12, 13, 14]","[12.43, 8.65, 1.95]",CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C16852,KEGG,"{u'e-': 572, u'H': 84, u'C': 60, u'O': 16}","InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1",2,"[82, 83, 84]","[13.6, 12.92]",C[C@H]1[C@H](C)[C@@]2(CCCO2)O[C@@H]2[C@@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8C=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]1[C@@H](C)[C@@H]2O)O[C@H]1CC=C[C@@H](O[C@@H]1[C@H]%10O)/C=C/C=C,"[-2, -1, 0]"
C16855,KEGG,"{u'e-': 214, u'C': 10, u'H': 18, u'O': 9, u'N': 7, u'S': 1}","InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/t3-,4?,5-,9-/m0/s1",5,"[13, 14, 15, 16, 17, 18]","[11.81, 11.01, 10.1, 9.53, 7.66]",NC(=O)OC[C@H]1[C@@H]2NC(=[NH2+])N[C@@]32N(CC(OS(=O)(=O)[O-])C3(O)O)C(=[NH2+])N1O,"[-4, -3, -2, -1, 0, 1]"
C16856,KEGG,"{u'e-': 206, u'C': 10, u'H': 18, u'O': 8, u'N': 7, u'S': 1}","InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4?,5-,9-/m0/s1",5,"[13, 14, 15, 16, 17, 18]","[11.83, 11.08, 10.3, 9.85, 9.37]",NC(=O)OC[C@@H]1NC(=[NH2+])N2CC(OS(=O)(=O)[O-])C(O)(O)[C@]32NC(=[NH2+])N[C@@H]13,"[-4, -3, -2, -1, 0, 1]"
C16857,KEGG,"{u'e-': 482, u'H': 70, u'C': 50, u'O': 14}","InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1",1,"[69, 70]",[13.84],C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6C=CC[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12,"[-1, 0]"
C16858,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1",0,[32],[],C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O,[0]
C16859,KEGG,"{u'e-': 248, u'H': 32, u'C': 24, u'O': 9}","InChI=1S/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/b12-11-/t13-,17+,18-,19+,20-,22+,23+,24-/m0/s1",2,"[30, 31, 32]","[13.04, 12.25]",C[C@H]1C(=O)O[C@H]2/C=C(/C)\CC[C@@H](OC(=O)C)[C@@]3(C)C=CC(=O)[C@@](C)(O)[C@@H]3[C@H](OC(=O)C)[C@]12O,"[-2, -1, 0]"
C16860,KEGG,"{u'e-': 204, u'H': 14, u'C': 12, u'Br': 3, u'N': 2}","InChI=1S/C12H13Br3N2/c1-16(2)6-8-7-4-9(13)10(14)5-11(7)17(3)12(8)15/h4-5H,6H2,1-3H3",1,"[13, 14]",[7.43],Cn1c(Br)c(C[NH+](C)C)c2cc(Br)c(Br)cc12,"[0, 1]"
C16861,KEGG,"{u'e-': 322, u'H': 50, u'C': 32, u'O': 10}","InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1",2,"[48, 49, 50]","[13.15, 11.7]",CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(=C/[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)/C=C\C)/C,"[-2, -1, 0]"
C16868,KEGG,"{u'e-': 272, u'C': 26, u'H': 44, u'O': 6, u'N': 1, u'S': 1}","InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1",0,"[44, 45, 46]","[6.12, 4.06]",C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0, 1]"
C16873,KEGG,"{u'e-': 134, u'H': 30, u'C': 16, u'O': 1}","InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+",0,[30],[],CCC/C=C\C=C\CCCCCCCCCO,[0]
C16874,KEGG,"{u'e-': 270, u'H': 46, u'C': 28, u'O': 7}","InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1",2,"[44, 45, 46]","[13.73, 13.25]",C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O,"[-2, -1, 0]"
C16880,KEGG,"{u'e-': 126, u'C': 10, u'H': 12, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15)",3,"[9, 10, 11, 12]","[9.67, 8.96, 7.44]",C[NH2+]CC(O)c1c2sc(=O)[nH]c2c([O-])cc1,"[-3, -2, -1, 0]"
C16884,KEGG,"{u'e-': 66, u'H': 10, u'C': 4, u'O': 4}","InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1",1,"[9, 10]",[13.04],OC[C@@H](O)[C@H](O)CO,"[-1, 0]"
C16885,KEGG,"{u'e-': 574, u'H': 91, u'C': 59, u'O': 16}","InChI=1S/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/b12-11-,30-18+/t31-,32-,34-,35+,36-,37+,38+,39-,40+,41-,42+,43-,44+,45+,46+,47+,48+,49-,50-,52+,53-,54+,55-,56-,57-,58+,59-/m1/s1",1,"[90, 91, 92]","[12.88, 4.55]",C[C@@H](CO)/C=C(\C)/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(=O)[O-])[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C/C=C\[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C,"[-2, -1, 0]"
C16886,KEGG,"{u'e-': 582, u'H': 93, u'C': 60, u'O': 16}","InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33-,35-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,52+,53-,54+,55-,56+,57-,58-,59+,60-/m1/s1",1,"[92, 93, 94]","[12.87, 4.55]",C[C@@H](CO)/C=C(\C)/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(=O)[O-])[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C/C=C\[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C,"[-2, -1, 0]"
C16887,KEGG,"{u'e-': 642, u'H': 98, u'C': 65, u'O': 19}","InChI=1S/C65H100O19/c1-33(19-35(3)31-74-57(72)22-34(2)21-55(68)69)20-46-37(5)24-52-62(8,83-46)30-50-60(80-52)61(73)65(11)54(78-50)29-49-59(84-65)36(4)13-12-14-44-43(76-49)17-18-51-63(9,81-44)32-64(10)53(79-51)28-48-45(82-64)16-15-42(67)47(77-48)27-40(66)26-41-23-38(6)58(75-41)39(7)25-56(70)71/h12-13,19,34-36,38-54,58-61,66-67,73H,5,14-18,20-32H2,1-4,6-11H3,(H,68,69)(H,70,71)/b13-12-,33-19+/t34-,35+,36+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47+,48-,49-,50-,51-,52-,53+,54+,58-,59+,60-,61+,62+,63+,64-,65+/m0/s1",1,"[97, 98, 99, 100]","[12.88, 4.81, 4.21]",C[C@@H](CC(=O)[O-])CC(=O)OC[C@H](C)/C=C(\C)/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(=O)[O-])[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C/C=C\[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C,"[-3, -2, -1, 0]"
C16888,KEGG,"{u'e-': 650, u'H': 100, u'C': 66, u'O': 19}","InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1",1,"[99, 100, 101, 102]","[12.87, 4.81, 4.21]",C[C@@H](CC(=O)[O-])CC(=O)OC[C@H](C)/C=C(\C)/C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(=O)[O-])[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C/C=C\[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C,"[-3, -2, -1, 0]"
C16889,KEGG,"{u'e-': 222, u'H': 46, u'C': 23, u'O': 4, u'N': 1}","InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1",0,[46],[],CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(=O)C,[1]
C16890,KEGG,"{u'e-': 250, u'H': 48, u'C': 27, u'O': 5}","InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[48],[],C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C16891,KEGG,"{u'e-': 250, u'H': 44, u'C': 29, u'O': 4}","InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1",0,[44],[],CC[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1,[0]
C16893,KEGG,"{u'e-': 222, u'H': 45, u'C': 26, u'O': 1, u'N': 2}","InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1",1,"[44, 45, 46]","[7.08, 5.14]",C[C@@H](CC/C=C(\C)/CCC=C(C)C)C=CC(=O)NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12,"[0, 1, 2]"
C16894,KEGG,"{u'e-': 234, u'H': 47, u'C': 29, u'N': 2}","InChI=1S/C29H46N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-26H,6,8-17,30H2,1-5H3/t19-,20+,21-,24-,25+,26+,28+,29-/m1/s1",1,"[46, 47, 48]","[10.45, 4.06]",C[C@H](CC1=NCCC1=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,"[0, 1, 2]"
C16895,KEGG,"{u'e-': 250, u'H': 52, u'C': 31, u'N': 2}","InChI=1S/C31H50N2/c1-21(7-8-23-15-18-33(6)20-22(23)2)27-11-12-28-26-10-9-24-19-25(32-5)13-16-30(24,3)29(26)14-17-31(27,28)4/h7-8,10,21,24-25,27-29,32H,9,11-20H2,1-6H3/b8-7+/t21-,24+,25-,27-,28+,29+,30+,31-/m1/s1",2,"[50, 51, 52]","[10.71, 9.2]",C[NH2+][C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/C5=C(C)C[NH+](C)CC5)[C@@]4(C)CC[C@H]23)C1,"[0, 1, 2]"
C16896,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3-",2,"[10, 11, 12]","[11.27, 9.43]",OCC(=CC=C)c1c(O)ccc(O)c1,"[-2, -1, 0]"
C16903,KEGG,"{u'e-': 182, u'H': 26, u'C': 20, u'S': 1, u'N': 3}","InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",1,"[25, 26, 27]","[8.41, 2.83]",C[NH+]1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1,"[0, 1, 2]"
C16906,KEGG,"{u'e-': 86, u'H': 12, u'C': 10, u'N': 2}","InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2",0,"[12, 13, 14]","[6.14, 2.16]",C1CCC(=NC1)c1cnccc1,"[0, 1, 2]"
C16908,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15?/m1/s1",0,[24],[],CC12CC[C@@H]3[C@H](CC3(C)C)C(=C)CCC1O2,[0]
C16909,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3",0,[18],[],CC(C)C12CCC(C)(CC1)O2,[0]
C16910,KEGG,"{u'e-': 210, u'C': 19, u'Cl': 1, u'H': 24, u'O': 6, u'N': 1}","InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1",1,"[23, 24, 25]","[13.18, 6.68]",COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34N(C)CC[C@]23CC(=O)C(=C4OC)OC)[C@@H]1O,"[-1, 0, 1]"
C16911,KEGG,"{u'e-': 226, u'H': 19, u'C': 21, u'O': 10}","InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1",4,"[15, 16, 17, 18, 19, 20]","[13.27, 12.21, 8.65, 7.87, 6.37]",C[C@@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C16912,KEGG,"{u'e-': 260, u'H': 47, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1",1,"[46, 47, 48]","[13.63, 4.75]",CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)[O-],"[-2, -1, 0]"
C16913,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1",0,[8],[],O=C1O[C@@]2(CC[C@]32OC(=O)C=C3)C=C1,[0]
C16914,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3",0,[16],[],COc1c2ccoc2c(OCC(=O)C(C)C)c2c1ccc(=O)o2,[0]
C16915,KEGG,"{u'e-': 284, u'H': 34, u'C': 27, u'O': 11}","InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1",2,"[32, 33, 34]","[13.2, 12.2]",COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,"[-2, -1, 0]"
C16916,KEGG,"{u'e-': 246, u'H': 52, u'C': 31, u'O': 1}","InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1",0,[52],[],CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C2=CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C,[0]
C16918,KEGG,"{u'e-': 96, u'H': 10, u'C': 13, u'O': 1}","InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+",0,[10],[],C/C=C/C#CC#C/C=C/c1ccco1,[0]
C16919,KEGG,"{u'e-': 118, u'H': 20, u'C': 15, u'O': 1}","InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1",0,[20],[],Cc1coc2c1C[C@H]1C(=C)CCC[C@]1(C)C2,[0]
C16920,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15?/m0/s1",0,[26],[],CC(C)CC(=O)O[C@H]1CC2CCC1(C)C2(C)C,[0]
C16921,KEGG,"{u'e-': 194, u'H': 34, u'C': 24, u'O': 2}","InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1",0,[34],[],C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1coc(=O)cc1,[0]
C16922,KEGG,"{u'e-': 210, u'H': 34, u'C': 24, u'O': 4}","InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1",0,"[34, 35]",[0.28],C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,"[0, 1]"
C16923,KEGG,"{u'e-': 240, u'H': 36, u'C': 26, u'O': 6}","InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1",0,[36],[],CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1coc(=O)cc1,[0]
C16924,KEGG,"{u'e-': 100, u'H': 12, u'C': 12, u'O': 2}","InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-",0,[12],[],CCC/C=C/1\OC(=O)c2ccccc12,[0]
C16925,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1",0,[16],[],COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,[0]
C16926,KEGG,"{u'e-': 104, u'H': 9, u'C': 13, u'O': 2}","InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3",0,"[9, 10]",[5.88],CC#C[CH-]c1cc2ccccc2c(=O)o1,"[-1, 0]"
C16927,KEGG,"{u'e-': 82, u'H': 10, u'C': 12}","InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3",0,[10],[],CC#CC#CCc1ccccc1,[0]
C16928,KEGG,"{u'e-': 92, u'H': 12, u'C': 12, u'O': 1}","InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+",0,[12],[],CC=CC=CC(=O)c1ccccc1,[0]
C16929,KEGG,"{u'e-': 136, u'H': 14, u'C': 15, u'O': 4}","InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3",1,"[13, 14]",[13.87],CC1(C)CC=C(C2OC(=O)c3ccccc23)C(=O)O1,"[-1, 0]"
C16930,KEGG,"{u'e-': 72, u'H': 10, u'C': 9, u'O': 1}","InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2",1,"[9, 10]",[9.5],Oc1ccc(CC=C)cc1,"[-1, 0]"
C16931,KEGG,"{u'e-': 238, u'H': 34, u'C': 26, u'O': 6}","InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1",0,[34],[],CC(=O)O[C@H]1[C@H]2O[C@@]32[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,[0]
C16932,KEGG,"{u'e-': 246, u'H': 34, u'C': 26, u'O': 7}","InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18?,20-,21+,22+,23+,24+,25-,26+/m0/s1",0,[34],[],CC(=O)O[C@H]1[C@H]2O[C@@]32C2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C2CC[C@]3(C)[C@H]1c1coc(=O)cc1,[0]
C16933,KEGG,"{u'e-': 44, u'H': 8, u'C': 5, u'N': 1}","InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,5H,3-4H2",1,"[7, 8]",[9.23],C1C=CC[NH+]=C1,"[0, 1]"
C16937,KEGG,"{u'e-': 106, u'H': 18, u'C': 12, u'O': 2}","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1",0,[18],[],CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12,[0]
C16938,KEGG,"{u'e-': 166, u'H': 14, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1",0,[14],[],C1Oc2ccc3cc4c5cc6c(OCO6)cc5CC[n+]4cc3c2O1,[1]
C16939,KEGG,"{u'e-': 260, u'H': 47, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",1,"[46, 47, 48]","[13.63, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-2, -1, 0]"
C16940,KEGG,"{u'e-': 150, u'H': 12, u'C': 15, u'O': 6}","InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1",4,"[8, 9, 10, 11, 12]","[13.48, 9.89, 9.28, 7.99]",Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(O)c(O)c2O,"[-4, -3, -2, -1, 0]"
C16941,KEGG,"{u'e-': 476, u'H': 40, u'C': 43, u'O': 22}","InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1",5,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[13.18, 12.15, 11.23, 8.82, 8.13, 3.23, 1.07, 0.37]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@]1(O)C(=O)C(C=C2C(=O)[C-](C(=O)C=Cc3ccc(O)cc3)C(=O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C(=O)[C-](C(=O)C=Cc2ccc(O)cc2)C1=O,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C16942,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3",1,"[21, 22]",[11.09],CC1CCC2C(=CC3(O)OC12CC3=C(C)C)C,"[-1, 0]"
C16943,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1",0,[18],[],CC(=C)[C@H]1C(=O)c2c(C[C@]1(C)C=C)occ2C,[0]
C16945,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C2C1)C,[0]
C16946,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@]2(C1)C(=O)C,[0]
C16947,KEGG,"{u'e-': 110, u'H': 22, u'C': 12, u'O': 2}","InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3",1,"[21, 22]",[7.14],CCCCCCCCCC(=CC=O)O,"[-1, 0]"
C16949,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6-/t12-/m0/s1",1,"[21, 22]",[12.19],C[C@H]1CCC=C(C)CC(=O)C(=C(C)C)CC1=O,"[-1, 0]"
C16950,KEGG,"{u'e-': 258, u'H': 47, u'C': 31, u'O': 3}","InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1",0,"[47, 48]",[4.85],CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)[O-],"[-1, 0]"
C16951,KEGG,"{u'e-': 224, u'H': 32, u'C': 24, u'O': 6}","InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3",0,[32],[],COc1c(OC)c(OC)c2c(CC(C)C(C)Cc3cc(OC)c(OC)c(OC)c23)c1,[0]
C16952,KEGG,"{u'e-': 168, u'H': 29, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)",1,"[28, 29, 30, 31]","[9.94, 6.14, 3.99]",COc1c(O)ccc(CNC(=O)CCCCCCC(C)C)c1,"[-1, 0, 1, 2]"
C16953,KEGG,"{u'e-': 198, u'H': 29, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17-,20-/m0/s1",1,"[28, 29]",[7.57],CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC,"[0, 1]"
C16954,KEGG,"{u'e-': 350, u'H': 46, u'C': 38, u'O': 8, u'N': 2}","InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-16,23-26,43-44H,7-12,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38-/m1/s1",4,"[42, 43, 44, 45, 46]","[10.15, 9.52, 8.7, 8.12]",COC1=C[C@@H]2[C@@H]3Cc4c(c(O)c(OC)cc4c4cc(OC)c(O)c5c4C[C@H]4[C@H]6C=C(OC)C(=O)C[C@@]56CC[NH+]4C)[C@]2(CC[NH+]3C)CC1=O,"[-2, -1, 0, 1, 2]"
C16955,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3",0,[14],[],CC1=CC=CC(C)(C)CC1=O,[0]
C16956,KEGG,"{u'e-': 186, u'H': 33, u'C': 23, u'O': 1, u'N': 1}","InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-",0,"[33, 34]",[2.9],CCCC/C=C\CCCCCCCc1cc(=O)c2ccccc2n1C,"[0, 1]"
C16957,KEGG,"{u'e-': 196, u'H': 22, u'C': 21, u'O': 6}","InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m1/s1",0,[22],[],COc1c(OC)cc(cc1)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc2c(OCO2)cc1,[0]
C16958,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1",0,[50],[],CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C,[0]
C16959,KEGG,"{u'e-': 118, u'H': 20, u'C': 15, u'O': 1}","InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6-",0,[20],[],Cc1coc2c1C/C=C(\C)/CC/C=C(/C)\C2,[0]
C16960,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6-",0,[18],[],Cc1coc2c1C(=O)C=C(C)CC/C=C(/C)\C2,[0]
C16962,KEGG,"{u'e-': 218, u'H': 34, u'C': 24, u'O': 5}","InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1",0,[34],[],C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,[0]
C16963,KEGG,"{u'e-': 198, u'H': 21, u'C': 16, u'O': 10}","InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1",2,"[19, 20, 21, 22]","[13.18, 12.21, 4.22]",OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](O)C(=C)[C@@H]23)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C16964,KEGG,"{u'e-': 152, u'H': 18, u'C': 13, u'O': 7}","InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",2,"[16, 17, 18]","[13.19, 12.2]",OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C16965,KEGG,"{u'e-': 292, u'H': 34, u'C': 23, u'O': 15}","InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21?,22-,23?/m1/s1",4,"[30, 31, 32, 33, 34]","[13.47, 12.98, 12.43, 11.91]",COC(=O)C1=COC(OC2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO,"[-4, -3, -2, -1, 0]"
C16966,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7-",0,[22],[],CC(=C1C/C=C(\C)/CCC=C(C)CC1=O)C,[0]
C16967,KEGG,"{u'e-': 236, u'H': 48, u'C': 30, u'O': 1}","InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1",0,[48],[],CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,[0]
C16968,KEGG,"{u'e-': 192, u'H': 18, u'C': 21, u'O': 6}","InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3",2,"[16, 17, 18]","[9.11, 7.03]",COc1c(CC=C(C)C)c(O)cc2c1c1c(c3ccc(O)cc3o1)c(=O)o2,"[-2, -1, 0]"
C16969,KEGG,"{u'e-': 224, u'H': 32, u'C': 24, u'O': 6}","InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1",0,"[32, 33]",[0.3],C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,"[0, 1]"
C16970,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15+/m0/s1",0,[26],[],C[C@H]1CCC=C(C)[C@@]21CCC(C2)C(C)(C)O,[0]
C16971,KEGG,"{u'e-': 196, u'H': 27, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1",1,"[26, 27]",[7.43],CO/C=C(\[C@H]1C[C@H]2[NH+](CCc3c2[nH]c2ccccc32)C[C@@H]1C=C)/C(=O)OC,"[0, 1]"
C16972,KEGG,"{u'e-': 198, u'H': 29, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",1,"[28, 29]",[7.57],CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC,"[0, 1]"
C16973,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1",0,[50],[],CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C,[0]
C16974,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@H]2C1,[0]
C16975,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+",0,[16],[],COc1cc(/C=C/C)cc(OC)c1OC,[0]
C16976,KEGG,"{u'e-': 142, u'H': 14, u'C': 16, u'O': 4}","InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3",0,[14],[],CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C,[0]
C16977,KEGG,"{u'e-': 122, u'H': 22, u'C': 14, u'O': 2}","InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m0/s1",0,[22],[],CC1(C)C[C@H]2[C@H]1CCC(=C)[C@@H](O)CCC2=O,[0]
C16978,KEGG,"{u'e-': 220, u'H': 22, u'C': 21, u'O': 9}","InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.2, 12.2, 8.75, 7.12]",OC[C@H]1O[C@@H](Oc2ccc(C=CC(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C16979,KEGG,"{u'e-': 220, u'H': 17, u'C': 19, u'O': 11}","InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1",5,"[12, 13, 14, 15, 16, 17, 18]","[13.48, 12.66, 11.89, 9.12, 7.69, 7.0]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc1cc(O)c(O)cc1c2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C16980,KEGG,"{u'e-': 206, u'H': 29, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1",1,"[28, 29, 30, 31]","[11.15, 3.71, 0.72]",CC[C@H]1C[NH+]2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C(=O)Nc1ccccc31,"[0, 1, 2, 3]"
C16981,KEGG,"{u'e-': 304, u'H': 30, u'C': 27, u'O': 14}","InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.54, 13.04, 12.44, 11.91, 8.56, 7.08]",C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C16982,KEGG,"{u'e-': 102, u'H': 10, u'C': 10, u'O': 4}","InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3",1,"[9, 10]",[9.36],CCC(=O)c1cc2c(OCO2)cc1O,"[-1, 0]"
C16983,KEGG,"{u'e-': 122, u'H': 22, u'C': 14, u'O': 2}","InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12?,14+/m0/s1",0,[22],[],C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CCC1O2,[0]
C16984,KEGG,"{u'e-': 166, u'H': 20, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1",3,"[17, 18, 19, 20]","[10.29, 9.69, 9.09]",COc1c(O)cc2C[C@@H]3[NH2+]CCc4cc(O)c(OC)c(c2c1)c34,"[-2, -1, 0, 1]"
C16985,KEGG,"{u'e-': 166, u'H': 22, u'C': 14, u'O': 5, u'N': 3}","InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)",2,"[20, 21, 22]","[12.07, 8.42]",COc1cc(cc(OC)c1O)C(=O)OCCCCNC(=[NH2+])N,"[-1, 0, 1]"
C16986,KEGG,"{u'e-': 228, u'H': 32, u'C': 26, u'O': 5}","InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1",3,"[29, 30, 31, 32]","[10.7, 9.76, 9.14]",COc1c(CC=C(C)C)c(O)cc2c1C[C@@H](CO2)c1c(O)c(CC=C(C)C)c(O)cc1,"[-3, -2, -1, 0]"
C16987,KEGG,"{u'e-': 102, u'H': 14, u'C': 12, u'O': 2}","InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-",0,[14],[],CCC/C=C/1\OC(=O)C2=C1CCC=C2,[0]
C16988,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1",1,"[17, 18]",[13.72],Cc1coc2c1[C@H](O)[C@H]1C(=C)[C@H]3C[C@H]3[C@]1(C)C2,"[-1, 0]"
C16989,KEGG,"{u'e-': 220, u'H': 22, u'C': 21, u'O': 9}","InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1",3,"[19, 20, 21, 22]","[13.19, 12.2, 7.8]",OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C16990,KEGG,"{u'e-': 236, u'H': 48, u'C': 30, u'O': 1}","InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1",0,[48],[],CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12,[0]
C16991,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1",2,"[22, 23, 24]","[10.26, 9.63]",COc1c(O)cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2c1,"[-1, 0, 1]"
C16992,KEGG,"{u'e-': 262, u'H': 44, u'C': 27, u'O': 7}","InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16?,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1",2,"[42, 43, 44]","[13.74, 13.26]",CC(CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,"[-2, -1, 0]"
C16993,KEGG,"{u'e-': 82, u'H': 16, u'C': 11}","InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/t11-/m0/s1",0,[16],[],CCC=C[C@H]1CC=CCC=C1,[0]
C16994,KEGG,"{u'e-': 96, u'H': 15, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3/t5-,6+/m0/s1",1,"[14, 15, 16]","[12.42, 3.56]",C[N+](C)(C)C[C@H](O)[C@@H](O)C(=O)[O-],"[-1, 0, 1]"
C16995,KEGG,"{u'e-': 152, u'H': 34, u'C': 17, u'O': 2}","InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3",0,[34],[],CCCCCCCCCCCCCCCC(=O)OC,[0]
C16996,KEGG,"{u'e-': 146, u'H': 12, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3",0,"[12, 13]",[1.59],COc1c(OC)c2nccc3c2n(c2c3cccc2)c1=O,"[0, 1]"
C16997,KEGG,"{u'e-': 148, u'H': 16, u'C': 17, u'O': 3, u'N': 1}","InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1",2,"[14, 15, 16]","[13.82, 8.86]",O[C@H]1[C@H]2[NH2+]CCc3cc4c(OCO4)c(c4ccccc14)c23,"[-1, 0, 1]"
C16998,KEGG,"{u'e-': 360, u'H': 59, u'C': 37, u'O': 9, u'N': 1}","InChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27-,28-,29?,30-,31-,32-,33-,34-,35?,36+,37-/m1/s1",1,"[58, 59, 60, 61]","[12.9, 5.71, 1.77]",C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)COC(=O)C,"[-1, 0, 1, 2]"
C16999,KEGG,"{u'e-': 216, u'H': 17, u'C': 19, u'O': 7, u'N': 4}","InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1",2,"[15, 16, 17, 18]","[12.54, 11.61, 3.91]",O[C@@H]1[C@@H](CCC(=O)c2cc(ccc2)C(=O)[O-])O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-3, -2, -1, 0]"
C17000,KEGG,"{u'e-': 216, u'H': 26, u'C': 17, u'O': 11}","InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1",3,"[23, 24, 25, 26]","[13.26, 12.57, 12.01]",COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,"[-3, -2, -1, 0]"
C17002,KEGG,"{u'e-': 106, u'H': 18, u'C': 12, u'O': 2}","InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1",0,[18],[],CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12,[0]
C17003,KEGG,"{u'e-': 238, u'H': 44, u'C': 27, u'O': 4}","InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1",1,"[43, 44]",[13.89],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@H](C)CO2,"[-1, 0]"
C17005,KEGG,"{u'e-': 186, u'H': 24, u'C': 23, u'O': 3}","InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3-",1,"[23, 24]",[12.64],OCC(O)C#CC#CCCCC#CC#C/C=C\CCCC(O)/C=C\C#C,"[-1, 0]"
C17007,KEGG,"{u'e-': 144, u'H': 25, u'C': 16, u'S': 1, u'N': 1}","InChI=1S/C16H25NS/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1",0,[25],[],CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(=C2)C)[C@@H]1N=C=S,[0]
C17008,KEGG,"{u'e-': 272, u'H': 41, u'C': 24, u'O': 10, u'N': 1}","InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16?,17+,18+,19-,20-,22+,24-/m1/s1",1,"[40, 41, 42]","[12.49, 2.84]",CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2OC(C[C@H](O)CO)C1(C)C,"[-1, 0, 1]"
C17009,KEGG,"{u'e-': 280, u'H': 43, u'C': 25, u'O': 10, u'N': 1}","InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17?,18+,19+,20-,21-,23+,25-/m1/s1",1,"[42, 43, 44]","[12.5, 2.79]",CO[C@H](CO)CC1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C,"[-1, 0, 1]"
C17010,KEGG,"{u'e-': 156, u'H': 15, u'C': 14, u'O': 7}","InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1",2,"[13, 14, 15, 16]","[12.95, 11.31, 3.91]",OC1O[C@H](CCC(=O)c2cc(ccc2)C(=O)[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17011,KEGG,"{u'e-': 186, u'H': 24, u'C': 15, u'O': 9}","InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13+,14+,15?/m1/s1",2,"[22, 23, 24]","[13.17, 12.2]",CC1(O)CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,"[-2, -1, 0]"
C17012,KEGG,"{u'e-': 204, u'H': 30, u'C': 21, u'O': 6}","InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1",1,"[29, 30]",[13.62],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O,"[-1, 0]"
C17013,KEGG,"{u'e-': 212, u'H': 32, u'C': 22, u'O': 6}","InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1",1,"[31, 32]",[13.89],CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@]23C,"[-1, 0]"
C17016,KEGG,"{u'e-': 162, u'H': 14, u'C': 20, u'N': 4}",InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H,0,"[14, 15, 16, 17, 18]","[4.68, 4.12, 3.41, 2.82]",c1cc(cnc1)c1nccc(c1)c1c(nccc1)c1cnccc1,"[0, 1, 2, 3, 4]"
C17017,KEGG,"{u'e-': 154, u'H': 13, u'C': 14, u'O': 7}","InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/t10-,11+,13?,14?/m1/s1",2,"[11, 12, 13, 14]","[12.74, 11.28, 3.9]",OC1OC2(CCC(=O)c3c2ccc(c3)C(=O)[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17018,KEGG,"{u'e-': 106, u'H': 7, u'C': 11, u'O': 4}","InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)",2,"[5, 6, 7, 8]","[11.2, 9.34, 3.95]",Oc1ccc(O)c2cc(ccc12)C(=O)[O-],"[-3, -2, -1, 0]"
C17019,KEGG,"{u'e-': 120, u'H': 15, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H15NO/c1-14(17)9-6-4-2-3-5-7-10-15-11-8-12-16-13-15/h2-13H,1H3/b4-2+,5-3+,9-6+,10-7+",0,"[15, 16]",[4.88],CC(=O)C=CC=C/C=C/C=Cc1cnccc1,"[0, 1]"
C17020,KEGG,"{u'e-': 120, u'H': 16, u'C': 16, u'O': 1}","InChI=1S/C16H16O/c1-15(17)11-7-4-2-3-5-8-12-16-13-9-6-10-14-16/h2-14H,1H3/b4-2+,5-3+,11-7+,12-8+",0,[16],[],CC(=O)C=CC=C/C=C/C=C/c1ccccc1,[0]
C17021,KEGG,"{u'e-': 128, u'H': 16, u'C': 16, u'O': 2}","InChI=1S/C16H16O2/c1-14(17)8-6-4-2-3-5-7-9-15-10-12-16(18)13-11-15/h2-13,18H,1H3/b4-2+,5-3+,8-6+,9-7+",1,"[15, 16]",[9.51],CC(=O)C=CC=C/C=C/C=C/c1ccc(O)cc1,"[-1, 0]"
C17022,KEGG,{},,0,[0],[],,[0]
C17023,KEGG,{},,0,[0],[],,[0]
C17024,KEGG,"{u'e-': 350, u'H': 60, u'C': 35, u'O': 10}","InChI=1S/C35H60O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h18-19,21-33,36,38-42H,6-17H2,1-5H3/t18-,19-,21+,22-,23-,24?,25?,26?,27-,28+,29?,30+,31+,32-,33?,34+,35-/m1/s1",2,"[58, 59, 60]","[13.2, 12.21]",C[C@H](CCC[C@@H](C)[C@H]1CCC2C3C(C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)C,"[-2, -1, 0]"
C17025,KEGG,{},,0,[0],[],,[0]
C17027,KEGG,{},,0,[0],[],,[0]
C17029,KEGG,"{u'e-': 234, u'H': 34, u'C': 24, u'O': 7}","InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1",0,[34],[],CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)C)[C@]23C,[0]
C17030,KEGG,"{u'e-': 242, u'H': 34, u'C': 24, u'O': 8}","InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1",1,"[33, 34]",[13.71],CO[C@@H]1[C@@H](OC(=O)C)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O,"[-1, 0]"
C17031,KEGG,"{u'e-': 220, u'H': 32, u'C': 22, u'O': 7}","InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1",1,"[31, 32]",[13.45],CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O,"[-1, 0]"
C17032,KEGG,"{u'e-': 228, u'H': 32, u'C': 22, u'O': 8}","InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1",2,"[30, 31, 32]","[13.61, 12.56]",CO[C@@H]1[C@@H](O)[C@@H]2[C@]3(C)[C@@H](C[C@H]4OC(=O)C[C@@](O)([C@]1(C)O)[C@@]24C)[C@H](C)C=C(OC)C3=O,"[-2, -1, 0]"
C17033,KEGG,"{u'e-': 218, u'H': 30, u'C': 22, u'O': 7}","InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1",1,"[29, 30]",[13.19],CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C=C3[C@]1(C)O,"[-1, 0]"
C17034,KEGG,"{u'e-': 218, u'H': 30, u'C': 22, u'O': 7}","InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1",1,"[29, 30]",[13.7],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)CC4[C@](C)(O)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O,"[-1, 0]"
C17035,KEGG,"{u'e-': 212, u'H': 30, u'C': 21, u'O': 7}","InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9-,10+,11+,13-,15+,16-,17-,19+,20-,21-/m1/s1",1,"[29, 30]",[13.35],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C,"[-1, 0]"
C17036,KEGG,"{u'e-': 212, u'H': 30, u'C': 21, u'O': 7}","InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-13,15-16,18,23,25-26H,7-8H2,1-5H3/t9-,10+,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1",1,"[29, 30]",[12.92],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O,"[-1, 0]"
C17038,KEGG,"{u'e-': 392, u'H': 62, u'C': 39, u'O': 12}","InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,"[59, 60, 61, 62]","[13.33, 12.74, 12.11]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-3, -2, -1, 0]"
C17039,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3",2,"[10, 11, 12]","[8.56, 7.94]",COc1c(O)c(C)cc2c1C(=O)c1c(cccc1O)C2=O,"[-2, -1, 0]"
C17040,KEGG,"{u'e-': 180, u'H': 16, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3",2,"[14, 15, 16]","[8.88, 8.16]",COc1c(OC)c(O)c2C(=O)c3c(cc(C)c(O)c3OC)C(=O)c2c1,"[-2, -1, 0]"
C17041,KEGG,"{u'e-': 414, u'H': 64, u'C': 41, u'O': 13}","InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,"[61, 62, 63, 64]","[13.34, 12.76, 12.15]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-3, -2, -1, 0]"
C17042,KEGG,"{u'e-': 462, u'H': 70, u'C': 44, u'O': 16}","InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37?,38-,39?,40+,41+,42+,43+,44-/m1/s1",5,"[65, 66, 67, 68, 69, 70]","[13.71, 13.29, 12.89, 12.41, 11.91]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)C(OC7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CC[C@@H](C)CO2,"[-5, -4, -3, -2, -1, 0]"
C17043,KEGG,{},,0,[0],[],,[0]
C17044,KEGG,"{u'e-': 290, u'H': 51, u'C': 33, u'O': 5}","InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1",0,"[51, 52]",[4.77],CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]1CC3)C(=O)[O-],"[-1, 0]"
C17045,KEGG,"{u'e-': 148, u'H': 12, u'C': 16, u'O': 5}","InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3",2,"[10, 11, 12]","[8.56, 7.89]",COc1cc2c(c(O)c1)C(=O)c1c(cc(C)cc1O)C2=O,"[-2, -1, 0]"
C17046,KEGG,"{u'e-': 182, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1",2,"[22, 23, 24]","[10.13, 9.53]",COc1c(O)cc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1,"[-1, 0, 1]"
C17047,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3",0,[16],[],COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,[0]
C17048,KEGG,"{u'e-': 284, u'H': 34, u'C': 27, u'O': 11}","InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1",2,"[32, 33, 34]","[13.2, 12.2]",COc1c(OC)cc(cc1)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-2, -1, 0]"
C17049,KEGG,"{u'e-': 254, u'H': 34, u'C': 26, u'O': 8}","InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24?,25+,26-/m1/s1",0,[34],[],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)(C[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C(=O)[C@H]1COC(=O)C1,[0]
C17050,KEGG,"{u'e-': 202, u'H': 28, u'C': 21, u'O': 6}","InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1",1,"[27, 28]",[13.38],COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C,"[-1, 0]"
C17051,KEGG,"{u'e-': 210, u'H': 30, u'C': 22, u'O': 6}","InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11?,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1",0,[30],[],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O,[0]
C17052,KEGG,"{u'e-': 218, u'H': 30, u'C': 22, u'O': 7}","InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1",1,"[29, 30]",[13.74],COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C,"[-1, 0]"
C17053,KEGG,"{u'e-': 226, u'H': 30, u'C': 22, u'O': 8}","InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1",2,"[28, 29, 30]","[13.92, 12.58]",COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C,"[-2, -1, 0]"
C17054,KEGG,"{u'e-': 210, u'H': 28, u'C': 21, u'O': 7}","InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1",2,"[26, 27, 28]","[13.65, 13.03]",COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C,"[-2, -1, 0]"
C17055,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1",2,"[24, 25, 26]","[13.2, 12.21]",CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C17056,KEGG,"{u'e-': 234, u'H': 20, u'C': 21, u'O': 11}","InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1",5,"[15, 16, 17, 18, 19, 20]","[13.26, 12.56, 12.0, 8.75, 7.52]",OC[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17057,KEGG,"{u'e-': 288, u'H': 28, u'C': 26, u'O': 13}","InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1",5,"[23, 24, 25, 26, 27, 28]","[13.65, 13.18, 12.63, 12.06, 8.96]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2c1occ(c2=O)c1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0]"
C17058,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19-,20-,22+,23-,24-/m1/s1",0,[32],[],C[C@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]31O[C@@H]3C[C@@H]2c1coc(=O)cc1,[0]
C17059,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",3,"[9, 10, 11, 12]","[10.36, 8.5, 7.13]",COc1cc(O)c2c(=O)c(O)c(oc2c1)c1ccc(O)cc1,"[-3, -2, -1, 0]"
C17060,KEGG,"{u'e-': 332, u'H': 44, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3",2,"[42, 43, 44]","[8.52, 7.87]",COc1c2Oc3ccc(CC4[NH+](C)CCc5cc(OC)c(Oc6c7C(Cc(cc1)c2)[NH+](C)CCc7cc(OC)c6OC)cc45)cc3,"[0, 1, 2]"
C17061,KEGG,{},,0,[0],[],,[0]
C17062,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3",0,[14],[],CC1=C(C=O)C(C)(C)CC=C1,[0]
C17063,KEGG,"{u'e-': 114, u'H': 20, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1",1,"[19, 20]",[9.95],COc1c(O)cc(CC[N+](C)(C)C)cc1,"[0, 1]"
C17064,KEGG,"{u'e-': 232, u'H': 32, u'C': 24, u'O': 7}","InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3",0,[32],[],COc1c(OC)c(OC)c2c(CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c23)c1,[0]
C17065,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1",0,[24],[],CC(=CCC[C@]1(C)[C@H]2CCC(=C[C@@H]12)C)C,[0]
C17066,KEGG,"{u'e-': 208, u'H': 23, u'C': 16, u'O': 11}","InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14?,15?,16+/m1/s1",2,"[21, 22, 23, 24]","[13.17, 12.2, 4.18]",C[C@]1(O)C[C@@H](O)[C@H]2[C@@H]1C(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)[O-],"[-3, -2, -1, 0]"
C17067,KEGG,"{u'e-': 260, u'H': 47, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",0,"[47, 48]",[4.64],CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)[O-],"[-1, 0]"
C17068,KEGG,"{u'e-': 248, u'H': 34, u'C': 21, u'O': 11}","InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1",3,"[31, 32, 33, 34]","[13.61, 13.04, 12.19]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12,"[-3, -2, -1, 0]"
C17069,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1",2,"[23, 24, 25]","[13.8, 9.33]",O[C@]12CCC[NH+]3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23,"[-1, 0, 1]"
C17070,KEGG,"{u'e-': 260, u'H': 47, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1",0,"[47, 48]",[4.64],CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-1, 0]"
C17071,KEGG,"{u'e-': 190, u'H': 22, u'C': 16, u'O': 9}","InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15?,16?/m1/s1",2,"[20, 21, 22]","[13.2, 12.21]",OC[C@H]1OC(OC2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0]"
C17072,KEGG,"{u'e-': 218, u'H': 34, u'C': 24, u'O': 5}","InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1",0,"[34, 35]",[0.27],C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,"[0, 1]"
C17073,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3",0,[18],[],CC(C)C1(O)CCC(=CC1)C,[0]
C17074,KEGG,"{u'e-': 316, u'H': 54, u'C': 33, u'O': 8}","InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1",2,"[52, 53, 54]","[13.2, 12.21]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@]21CCC(C)CO2,"[-2, -1, 0]"
C17075,KEGG,"{u'e-': 402, u'H': 64, u'C': 39, u'O': 13}","InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1",4,"[60, 61, 62, 63, 64]","[13.94, 13.26, 12.7, 12.09]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@H](C)CO2,"[-4, -3, -2, -1, 0]"
C17076,KEGG,"{u'e-': 120, u'H': 25, u'C': 13, u'O': 2}","InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)",0,"[25, 26]",[4.95],CCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C17077,KEGG,"{u'e-': 158, u'H': 20, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1",2,"[18, 19, 20]","[10.14, 9.37]",COc1c(OC)c2c3[C@@H](Cc4c2cc(O)cc4)[NH2+]CCc3c1,"[-1, 0, 1]"
C17079,KEGG,"{u'e-': 130, u'C': 9, u'H': 10, u'O': 3, u'N': 1, u'Br': 1}","InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)",2,"[8, 9, 10, 11]","[9.48, 8.1, 0.99]",[NH3+]C(Cc1cc(Br)c(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C17080,KEGG,"{u'e-': 164, u'C': 9, u'H': 8, u'O': 3, u'N': 1, u'Br': 2}","InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)",1,"[7, 8, 9, 10]","[9.44, 6.75, 0.36]",[NH3+]C(Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],"[-2, -1, 0, 1]"
C17083,KEGG,"{u'e-': 174, u'H': 16, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1",0,[16],[],Cc1c2c3cc4c(OCO4)cc3CC[n+]2cc2cc3c(OCO3)cc12,[1]
C17084,KEGG,"{u'e-': 204, u'C': 16, u'H': 8, u'O': 2, u'N': 2, u'Br': 2}","InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+",2,"[6, 7, 8]","[8.14, 7.87]",Brc1cc2c(cc1)C(=O)C(=C1Nc3c(ccc(Br)c3)C1=O)N2,"[-2, -1, 0]"
C17085,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15-/m1/s1",0,[18],[],Cc1coc2c1C(=O)[C@H]1O[C@]1(C)CC/C=C(/C)\C2,[0]
C17086,KEGG,"{u'e-': 168, u'C': 9, u'H': 7, u'O': 4, u'N': 1, u'S': 2, u'Br': 1}","InChI=1S/C9H8BrNO4S2/c1-16-9-8(15-17(12,13)14)6-3-2-5(10)4-7(6)11-9/h2-4,11H,1H3,(H,12,13,14)",1,"[6, 7]",[12.72],CSc1c(OS(=O)(=O)[O-])c2ccc(Br)cc2[nH]1,"[-2, -1]"
C17087,KEGG,"{u'e-': 286, u'C': 16, u'H': 26, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.54, 12.67, 9.13, 7.6, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([NH3+])[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C17088,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3",0,[24],[],CC(=CCCC1(C)C2CC1C(=CC2)C)C,[0]
C17089,KEGG,"{u'e-': 78, u'H': 6, u'C': 8, u'N': 1, u'Cl': 1}","InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H",0,[6],[],Clc1ccc2cc[nH]c2c1,[0]
C17090,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14?,15+/m1/s1",0,[22],[],CC(=C)[C@H]1CC2=C(C)C(=O)CC[C@@]2(C)CC1O,[0]
C17091,KEGG,"{u'e-': 136, u'H': 25, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+",1,"[24, 25, 26]","[7.5, 5.56]",C/C=C/C=C/C=C\CCC=CC(=O)NCC(C)C,"[-1, 0, 1]"
C17092,KEGG,"{u'e-': 220, u'C': 19, u'H': 19, u'O': 4, u'N': 3, u'Br': 1}","InChI=1S/C19H18BrN3O4/c20-12-1-2-13-11(9-23-15(13)8-12)7-14(21)19(27)22-4-3-10-5-16(24)18(26)17(25)6-10/h1-6,8-9,14,23-26H,7,21H2,(H,22,27)/b4-3+/t14-/m0/s1",3,"[16, 17, 18, 19, 20, 21]","[11.21, 9.55, 8.94, 4.09, 1.73]",[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)NC=Cc1cc(O)c(O)c(O)c1,"[-2, -1, 0, 1, 2, 3]"
C17093,KEGG,"{u'e-': 276, u'C': 16, u'H': 23, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h3,5,8,10-13,15,20-21H,4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,10+,11-,12-,13-,15-/m1/s1",2,"[21, 22, 23, 24, 25, 26]","[12.6, 7.62, 5.85, 3.17, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=C1)N,"[-4, -3, -2, -1, 0, 1]"
C17094,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(=C)C,[0]
C17097,KEGG,"{u'e-': 208, u'H': 18, u'C': 24, u'O': 4, u'N': 2}","InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18-",1,"[17, 18]",[13.2],COC(=O)c1c2[nH]c3ccccc3c2cc(C(=O)OC)c2[nH]c3ccccc3c2c1,"[-1, 0]"
C17098,KEGG,"{u'e-': 142, u'H': 6, u'C': 7, u'O': 3, u'Br': 2}","InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2",2,"[4, 5, 6]","[11.27, 7.52]",OCc1cc(O)c(O)c(Br)c1Br,"[-2, -1, 0]"
C17099,KEGG,"{u'e-': 164, u'C': 9, u'H': 9, u'O': 3, u'N': 1, u'Br': 2}","InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1",2,"[7, 8, 9]","[13.68, 12.25]",COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br,"[-2, -1, 0]"
C17100,KEGG,"{u'e-': 222, u'H': 9, u'C': 14, u'O': 3, u'Br': 3}","InChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2",0,[9],[],OCc1cc2c(OC3(C2)C=C(Br)C(=O)C(=C3)Br)c(Br)c1,[0]
C17101,KEGG,"{u'e-': 110, u'H': 6, u'C': 7, u'O': 6, u'N': 2}","InChI=1S/C7H6N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3",1,"[5, 6]",[7.61],COc1c(cc(cc1O)N(=O)=O)N(=O)=O,"[-1, 0]"
C17102,KEGG,"{u'e-': 130, u'H': 11, u'C': 10, u'O': 1, u'Cl': 3}","InChI=1S/C10H11Cl3O/c1-3-10(2,13)9(12)5-4-8(6-11)7-14/h3-7,9H,1H2,2H3/b5-4+,8-6+",0,[11],[],CC(Cl)(C=C)C(Cl)C=C/C(=C\Cl)/C=O,[0]
C17103,KEGG,"{u'e-': 168, u'C': 10, u'Cl': 3, u'H': 14, u'O': 1, u'Br': 1}","InChI=1S/C10H14BrCl3O/c1-6(5-12)8(13)3-9(14)7(2)10(15)4-11/h5,8,10,15H,3-4H2,1-2H3/b6-5-,9-7+/t8-,10-/m1/s1",1,"[13, 14]",[13.73],C/C(=C/Cl)/[C@H](Cl)C/C(=C(/C)\[C@H](O)CBr)/Cl,"[-1, 0]"
C17104,KEGG,"{u'e-': 192, u'C': 10, u'Cl': 2, u'H': 12, u'O': 2, u'Br': 2}","InChI=1S/C10H12Br2Cl2O2/c1-5(4-13)8-3-7(14)6(2)10(15,16-8)9(11)12/h4,8-9,15H,3H2,1-2H3/b5-4-/t8-,10+/m0/s1",1,"[11, 12]",[10.04],C/C(=C/Cl)/[C@@H]1CC(=C(C)[C@@](O)(O1)C(Br)Br)Cl,"[-1, 0]"
C17105,KEGG,"{u'e-': 124, u'H': 13, u'C': 10, u'Cl': 3}","InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m0/s1",0,[13],[],C[C@@]1(CC(=C)[C@@H](Cl)C[C@H]1Cl)/C=C/Cl,[0]
C17106,KEGG,"{u'e-': 160, u'H': 14, u'C': 10, u'Br': 1, u'Cl': 3}","InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,14)8(13)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m1/s1",0,[14],[],C[C@]1(Cl)C[C@@](C)(/C=C/Cl)[C@H](Br)C[C@@H]1Cl,[0]
C17107,KEGG,"{u'e-': 176, u'H': 13, u'C': 10, u'Br': 1, u'Cl': 4}","InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1",0,[13],[],C[C@@]1(C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl)/C=C/Cl,[0]
C17108,KEGG,"{u'e-': 124, u'H': 13, u'C': 10, u'Cl': 3}","InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m1/s1",0,[13],[],C[C@@]1(Cl)CC(=C)[C@@H](C[C@@H]1Cl)/C=C/Cl,[0]
C17109,KEGG,"{u'e-': 160, u'H': 14, u'C': 10, u'Br': 1, u'Cl': 3}","InChI=1S/C10H14BrCl3/c1-9(11)6-10(2,14)8(13)5-7(9)3-4-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1",0,[14],[],C[C@@]1(Cl)C[C@@](C)(Br)[C@@H](C[C@@H]1Cl)/C=C/Cl,[0]
C17110,KEGG,"{u'e-': 124, u'H': 13, u'C': 10, u'Cl': 3}","InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1",0,[13],[],CC1=C(C[C@H](Cl)[C@](C)(Cl)C1)/C=C/Cl,[0]
C17111,KEGG,"{u'e-': 218, u'C': 15, u'Cl': 1, u'H': 25, u'O': 2, u'Br': 2}","InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1",1,"[24, 25]",[13.95],CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1,"[-1, 0]"
C17112,KEGG,"{u'e-': 218, u'C': 15, u'Cl': 1, u'H': 25, u'O': 2, u'Br': 2}","InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1",1,"[24, 25]",[13.95],CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)[C@H]1CC[C@@](C)(Br)[C@H](Cl)C1,"[-1, 0]"
C17113,KEGG,"{u'e-': 148, u'C': 12, u'Cl': 1, u'H': 16, u'O': 1, u'Br': 1}","InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1",0,[16],[],Cc1c(cco1)[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1,[0]
C17120,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1",0,[24],[],C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C,[0]
C17123,KEGG,"{u'e-': 240, u'H': 52, u'C': 30, u'O': 1}","InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1",0,[52],[],C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C,[0]
C17124,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1",0,[26],[],CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O,[0]
C17125,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1",0,[18],[],CC(C)[C@@H]1CC[C@H](C)CC1=O,[0]
C17126,KEGG,"{u'e-': 166, u'H': 16, u'C': 17, u'O': 6}","InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3",1,"[15, 16]",[13.84],COc1c2ccoc2c(OCC(O)C(=C)C)c2c1ccc(=O)o2,"[-1, 0]"
C17139,KEGG,"{u'e-': 274, u'C': 16, u'H': 20, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+/m0/s1",2,"[18, 19, 20, 21, 22]","[13.29, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](CC(=O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C17140,KEGG,"{u'e-': 310, u'H': 25, u'C': 30, u'O': 13}","InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1",5,"[20, 21, 22, 23, 24, 25, 26]","[13.21, 12.2, 9.47, 8.59, 7.86, 6.37]",O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17141,KEGG,{},,0,[0],[],,[0]
C17142,KEGG,{},,0,[0],[],,[0]
C17144,KEGG,"{u'e-': 74, u'H': 18, u'C': 8, u'O': 1}","InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3",0,[18],[],CCCCCC(O)CC,[0]
C17145,KEGG,"{u'e-': 72, u'H': 16, u'C': 8, u'O': 1}","InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3",0,[16],[],CCCCCC(=O)CC,[0]
C17146,KEGG,"{u'e-': 72, u'H': 14, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)",1,"[13, 14]",[12.57],NC(=[NH2+])NCCCCO,"[0, 1]"
C17147,KEGG,"{u'e-': 186, u'H': 17, u'C': 16, u'O': 9}","InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1",4,"[13, 14, 15, 16, 17, 18]","[13.84, 13.15, 12.47, 9.21, 3.33]",O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)C=Cc2cc(O)c(O)cc2)[C@H]1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C17148,KEGG,"{u'e-': 252, u'H': 47, u'C': 30, u'O': 3}","InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1",0,"[47, 48]",[4.74],CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-1, 0]"
C17158,KEGG,"{u'e-': 164, u'H': 29, u'C': 17, u'O': 4}","InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/b9-8+",0,"[29, 30]",[4.47],CC/C=C/C(CC)CC1(C)CC(CC)C(CC(=O)[O-])OO1,"[-1, 0]"
C17159,KEGG,"{u'e-': 370, u'H': 49, u'C': 29, u'S': 3, u'O': 12}","InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t17-,18+,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1",0,[49],[],C[C@H](CC[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],[-3]
C17160,KEGG,"{u'e-': 378, u'C': 22, u'H': 21, u'O': 8, u'N': 3, u'Br': 4}","InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)",2,"[19, 20, 21, 22, 23]","[12.41, 11.07, 2.77, 0.19]",COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)COc2c(Br)cc(cc2Br)C2CNC(=O)O2)C=C1Br,"[-2, -1, 0, 1, 2]"
C17161,KEGG,"{u'e-': 378, u'C': 22, u'H': 21, u'O': 8, u'N': 3, u'Br': 4}","InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)",3,"[18, 19, 20, 21, 22, 23]","[13.93, 12.41, 10.99, 2.78, 0.27]",COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CNC(=O)O3)c(Br)c2)C=C1Br,"[-3, -2, -1, 0, 1, 2]"
C17162,KEGG,"{u'e-': 236, u'C': 15, u'H': 16, u'O': 4, u'N': 4, u'Br': 2}","InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1",3,"[13, 14, 15, 16, 17]","[13.73, 12.94, 12.25, 6.75]",COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2c[nH]cn2)C=C1Br,"[-3, -2, -1, 0, 1]"
C17163,KEGG,"{u'e-': 252, u'C': 16, u'H': 20, u'O': 4, u'N': 5, u'Br': 2}","InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/t13-,16+/m0/s1",3,"[17, 18, 19, 20]","[13.7, 12.38, 11.01]",COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCc2c[nH]c(N)[nH+]2)C=C1Br,"[-2, -1, 0, 1]"
C17166,KEGG,"{u'e-': 312, u'C': 22, u'H': 26, u'O': 2, u'N': 10, u'Br': 2}","InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1",4,"[22, 23, 24, 25, 26]","[12.71, 12.14, 11.27, 10.7]",Nc1[nH+]c(c[nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1c[nH]c(N)[nH+]1,"[-2, -1, 0, 1, 2]"
C17167,KEGG,"{u'e-': 188, u'C': 14, u'H': 17, u'O': 2, u'N': 3, u'S': 1, u'Br': 1}","InChI=1S/C14H16BrN3O2S/c15-9-4-11-8(3-12(9)19)7-1-2-18-14(13(7)17-11)10(16)5-21-6-20-18/h3-4,10,14,17,19H,1-2,5-6,16H2/t10-,14+/m1/s1",2,"[15, 16, 17]","[8.83, 7.65]",[NH3+][C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12,"[-1, 0, 1]"
C17168,KEGG,"{u'e-': 158, u'H': 12, u'C': 15, u'Br': 1, u'N': 3}","InChI=1S/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2",1,"[11, 12, 13, 14]","[12.63, 4.65, 0.13]",Brc1cc2c([nH]c3c2ccnc3C2=NCCC2)cc1,"[-1, 0, 1, 2]"
C17169,KEGG,"{u'e-': 122, u'H': 7, u'C': 11, u'Br': 1, u'N': 2}","InChI=1S/C11H7BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-6,14H",1,"[6, 7, 8]","[13.14, 5.28]",Brc1cc2c([nH]c3c2ccnc3)cc1,"[-1, 0, 1]"
C17202,KEGG,{},,0,[0],[],,[0]
C17203,KEGG,"{u'e-': 94, u'H': 12, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2",0,"[12, 13]",[4.83],ONCCc1c[nH]c2ccccc12,"[0, 1]"
C17204,KEGG,"{u'e-': 100, u'H': 10, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)",1,"[9, 10]",[10.51],ON(=O)=CCc1c[nH]c2ccccc12,"[-1, 0]"
C17205,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'S': 1, u'O': 6}","InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1",0,"[4, 5]",[2.76],C[C@@H](OS(=O)(=O)[O-])C(=O)[O-],"[-2, -1]"
C17206,KEGG,"{u'e-': 72, u'H': 4, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)",2,"[2, 3, 4]","[12.13, 10.87]",O=Cc1c[nH]c(=O)[nH]c1=O,"[-2, -1, 0]"
C17207,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1",3,"[9, 10, 11, 12]","[13.58, 12.69, 11.3]",OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C17209,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1",3,"[7, 8, 9, 10]","[13.95, 12.98, 10.83]",O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17210,KEGG,"{u'e-': 110, u'H': 10, u'C': 7, u'S': 1, u'O': 5}","InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)",1,"[9, 10, 11, 12]","[13.88, 5.52, 3.6]",CSCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17211,KEGG,"{u'e-': 86, u'H': 9, u'C': 6, u'S': 1, u'O': 3}","InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)",0,"[9, 10]",[3.44],CSCCCC(=O)C(=O)[O-],"[-1, 0]"
C17212,KEGG,"{u'e-': 110, u'H': 10, u'C': 7, u'S': 1, u'O': 5}","InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)",0,"[10, 11, 12]","[5.47, 3.65]",CSCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17213,KEGG,"{u'e-': 88, u'C': 6, u'H': 13, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",1,"[12, 13, 14]","[9.53, 2.61]",CSCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17214,KEGG,"{u'e-': 118, u'H': 12, u'C': 8, u'S': 1, u'O': 5}","InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)",1,"[11, 12, 13, 14]","[13.91, 5.61, 3.7]",CSCCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17215,KEGG,"{u'e-': 118, u'H': 12, u'C': 8, u'S': 1, u'O': 5}","InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)",0,"[12, 13, 14]","[5.57, 3.75]",CSCCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17216,KEGG,"{u'e-': 94, u'H': 11, u'C': 7, u'S': 1, u'O': 3}","InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)",0,"[11, 12]",[3.54],CSCCCCC(=O)C(=O)[O-],"[-1, 0]"
C17217,KEGG,"{u'e-': 96, u'C': 7, u'H': 15, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)",1,"[14, 15, 16]","[9.53, 2.68]",CSCCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17218,KEGG,"{u'e-': 126, u'H': 14, u'C': 9, u'S': 1, u'O': 5}","InChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)",1,"[13, 14, 15, 16]","[13.91, 5.69, 3.79]",CSCCCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17219,KEGG,"{u'e-': 126, u'H': 14, u'C': 9, u'S': 1, u'O': 5}","InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)",0,"[14, 15, 16]","[5.65, 3.83]",CSCCCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17220,KEGG,"{u'e-': 102, u'H': 13, u'C': 8, u'S': 1, u'O': 3}","InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)",0,"[13, 14]",[3.63],CSCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C17221,KEGG,"{u'e-': 104, u'C': 8, u'H': 17, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",1,"[16, 17, 18]","[9.53, 2.73]",CSCCCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17222,KEGG,"{u'e-': 134, u'H': 16, u'C': 10, u'S': 1, u'O': 5}","InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)",1,"[15, 16, 17, 18]","[13.91, 5.55, 3.86]",CSCCCCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17223,KEGG,"{u'e-': 134, u'H': 16, u'C': 10, u'S': 1, u'O': 5}","InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)",0,"[16, 17, 18]","[5.71, 3.7]",CSCCCCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17224,KEGG,"{u'e-': 110, u'H': 15, u'C': 9, u'S': 1, u'O': 3}","InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)",0,"[15, 16]",[3.44],CSCCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C17225,KEGG,"{u'e-': 112, u'C': 9, u'H': 19, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)",1,"[18, 19, 20]","[9.53, 2.5]",CSCCCCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17226,KEGG,"{u'e-': 142, u'H': 18, u'C': 11, u'S': 1, u'O': 5}","InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)",1,"[17, 18, 19, 20]","[13.91, 5.69, 3.74]",CSCCCCCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17227,KEGG,"{u'e-': 142, u'H': 18, u'C': 11, u'S': 1, u'O': 5}","InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)",0,"[18, 19, 20]","[5.58, 3.84]",CSCCCCCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17228,KEGG,"{u'e-': 118, u'H': 17, u'C': 10, u'S': 1, u'O': 3}","InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)",0,"[17, 18]",[3.62],CSCCCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C17229,KEGG,"{u'e-': 120, u'C': 10, u'H': 21, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)",1,"[20, 21, 22]","[9.53, 2.68]",CSCCCCCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17230,KEGG,"{u'e-': 150, u'H': 20, u'C': 12, u'S': 1, u'O': 5}","InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)",1,"[19, 20, 21, 22]","[13.91, 5.67, 3.87]",CSCCCCCCCC(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C17231,KEGG,"{u'e-': 150, u'H': 20, u'C': 12, u'S': 1, u'O': 5}","InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)",0,"[20, 21, 22]","[5.71, 3.82]",CSCCCCCCCC(C(O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C17232,KEGG,"{u'e-': 126, u'H': 19, u'C': 11, u'S': 1, u'O': 3}","InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)",0,"[19, 20]",[3.6],CSCCCCCCCCC(=O)C(=O)[O-],"[-1, 0]"
C17233,KEGG,"{u'e-': 128, u'C': 11, u'H': 23, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)",1,"[22, 23, 24]","[9.53, 2.68]",CSCCCCCCCCC([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17234,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-",1,"[6, 7, 8]","[8.46, 2.88]",CC=C([NH3+])C(=O)[O-],"[-1, 0, 1]"
C17235,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1",1,"[12, 13, 14]","[9.52, 2.55]",[NH3+][C@@H](CCc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C17236,KEGG,"{u'e-': 80, u'H': 11, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+",1,"[10, 11, 12]","[11.02, 3.19]",O/N=C/CCc1ccccc1,"[-1, 0, 1]"
C17237,KEGG,"{u'e-': 134, u'C': 11, u'H': 14, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1",2,"[12, 13, 14, 15, 16]","[9.71, 8.79, 2.08, 1.14]",[NH3+][C@@H](CS/C(=N\O)/Cc1ccccc1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17238,KEGG,"{u'e-': 142, u'C': 11, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1",3,"[11, 12, 13, 14, 15, 16]","[9.85, 9.3, 8.63, 1.9, 0.88]",[NH3+][C@@H](CS/C(=N\O)/Cc1ccc(O)cc1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C17239,KEGG,"{u'e-': 96, u'C': 8, u'H': 8, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)",2,"[6, 7, 8, 9, 10]","[12.98, 9.5, 5.74, 1.31]",ON=C([S-])Cc1ccc(O)cc1,"[-3, -2, -1, 0, 1]"
C17240,KEGG,"{u'e-': 182, u'C': 14, u'H': 19, u'O': 7, u'N': 1, u'S': 1}","InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1",4,"[15, 16, 17, 18, 19, 20]","[13.47, 12.58, 9.6, 8.78, 0.47]",OC[C@H]1O[C@@H](S/C(=N\O)/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C17241,KEGG,"{u'e-': 72, u'C': 5, u'H': 11, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+",1,"[10, 11, 12]","[11.12, 3.23]",CSCCC/C=N/O,"[-1, 0, 1]"
C17242,KEGG,"{u'e-': 134, u'C': 8, u'H': 16, u'O': 3, u'N': 2, u'S': 2}","InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1",2,"[14, 15, 16, 17, 18]","[10.14, 8.95, 2.04, 1.29]",CSCCC/C(=N/O)/SC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17243,KEGG,"{u'e-': 88, u'C': 5, u'H': 10, u'O': 1, u'N': 1, u'S': 2}","InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)",0,"[10, 11, 12]","[6.24, 2.06]",CSCCCC(=NO)[S-],"[-1, 0, 1]"
C17244,KEGG,"{u'e-': 174, u'C': 11, u'H': 21, u'O': 6, u'N': 1, u'S': 2}","InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1",3,"[18, 19, 20, 21, 22]","[13.47, 12.58, 9.58, 0.83]",CSCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C17245,KEGG,"{u'e-': 80, u'C': 6, u'H': 13, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3/b7-5+",1,"[12, 13, 14]","[11.18, 3.29]",CSCCCC/C=N/O,"[-1, 0, 1]"
C17246,KEGG,"{u'e-': 88, u'C': 7, u'H': 15, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3/b8-6+",1,"[14, 15, 16]","[11.22, 3.34]",CSCCCCC/C=N/O,"[-1, 0, 1]"
C17248,KEGG,"{u'e-': 182, u'C': 12, u'H': 23, u'O': 6, u'N': 1, u'S': 2}","InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1",3,"[20, 21, 22, 23, 24]","[13.47, 12.58, 9.65, 0.89]",CSCCCC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C17249,KEGG,"{u'e-': 96, u'C': 8, u'H': 17, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+",1,"[16, 17, 18]","[10.97, 3.38]",CSCCCCCC/C=N/O,"[-1, 0, 1]"
C17250,KEGG,"{u'e-': 238, u'C': 14, u'H': 26, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1",2,"[24, 25, 26]","[13.33, 12.45]",CSCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17251,KEGG,"{u'e-': 104, u'C': 9, u'H': 19, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3/b10-8+",1,"[18, 19, 20]","[11.15, 3.12]",CSCCCCCCC/C=N/O,"[-1, 0, 1]"
C17252,KEGG,"{u'e-': 246, u'C': 15, u'H': 28, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",2,"[26, 27, 28]","[13.33, 12.45]",CSCCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17253,KEGG,"{u'e-': 112, u'C': 10, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3/b11-9+",1,"[20, 21, 22]","[11.16, 3.31]",CSCCCCCCCC/C=N/O,"[-1, 0, 1]"
C17254,KEGG,"{u'e-': 254, u'C': 16, u'H': 30, u'O': 9, u'N': 1, u'S': 3}","InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/t11-,13-,14+,15-,16+/m1/s1",2,"[28, 29, 30]","[13.33, 12.45]",CSCCCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17255,KEGG,"{u'e-': 56, u'H': 11, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+",1,"[10, 11, 12]","[11.32, 3.49]",CC(C)C/C=N/O,"[-1, 0, 1]"
C17256,KEGG,"{u'e-': 198, u'C': 11, u'H': 20, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",CC(C)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17257,KEGG,"{u'e-': 206, u'C': 12, u'H': 22, u'O': 9, u'N': 1, u'S': 2}","InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/t6?,7-,9-,10+,11-,12+/m1/s1",2,"[20, 21, 22]","[13.33, 12.45]",CCC(C)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17258,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C17259,KEGG,{},,0,[0],[],,[0]
C17260,KEGG,{},,0,[0],[],,[0]
C17261,KEGG,{},,0,[0],[],,[0]
C17262,KEGG,{},,0,[0],[],,[0]
C17263,KEGG,{},,0,[0],[],,[0]
C17264,KEGG,{},,0,[0],[],,[0]
C17265,KEGG,{},,0,[0],[],,[0]
C17266,KEGG,{},,0,[0],[],,[0]
C17267,KEGG,"{u'e-': 178, u'C': 10, u'H': 16, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20, 21]","[9.8, 9.19, 5.63, 4.16, 3.29, 1.86, 1.3]",[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17268,KEGG,"{u'e-': 78, u'H': 8, u'C': 9, u'O': 2}","InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3",0,[8],[],CC(=O)C(=O)c1ccccc1,[0]
C17271,KEGG,"{u'e-': 262, u'C': 16, u'H': 30, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1",2,"[28, 29, 30]","[13.33, 12.45]",CS(=O)CCCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17272,KEGG,"{u'e-': 270, u'C': 17, u'H': 32, u'O': 10, u'N': 1, u'S': 3}","InChI=1S/C17H33NO10S3/c1-30(23)10-8-6-4-2-3-5-7-9-13(18-28-31(24,25)26)29-17-16(22)15(21)14(20)12(11-19)27-17/h12,14-17,19-22H,2-11H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+,30?/m1/s1",2,"[30, 31, 32]","[13.33, 12.45]",CS(=O)CCCCCCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17273,KEGG,"{u'e-': 230, u'C': 15, u'H': 20, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C15H21NO10S2/c1-24-9-4-2-8(3-5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",2,"[18, 19, 20]","[13.33, 12.45]",COc1ccc(CC(=NOS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-3, -2, -1]"
C17274,KEGG,"{u'e-': 230, u'C': 15, u'H': 20, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1",2,"[18, 19, 20]","[13.3, 12.44]",OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])CC(O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C17275,KEGG,"{u'e-': 198, u'C': 10, u'H': 18, u'O': 10, u'N': 1, u'S': 2}","InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/t4?,5-,6-,7+,8-,10+/m1/s1",2,"[16, 17, 18]","[13.33, 12.45]",CC(CO)C(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1]"
C17276,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",0,[30],[],C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C17277,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",0,[24],[],C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(=C)C,[0]
C17302,KEGG,"{u'e-': 192, u'H': 25, u'C': 21, u'O': 3, u'Cl': 1}","InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3",0,[25],[],CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1,[0]
C17303,KEGG,"{u'e-': 188, u'C': 20, u'H': 21, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)",0,"[21, 22]",[4.23],CC(C)(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1,"[0, 1]"
C17309,KEGG,"{u'e-': 208, u'H': 26, u'C': 20, u'O': 5, u'N': 3}","InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1",1,"[25, 26, 27, 28, 29]","[7.96, 3.97, 3.17, 1.58]",[O-]C(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCCN2CCC[C@H](N2C1=O)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17322,KEGG,{},,0,[0],[],,[0]
C17323,KEGG,{},,0,[0],[],,[0]
C17324,KEGG,{},,0,[0],[],,[0]
C17325,KEGG,{},,0,[0],[],,[0]
C17326,KEGG,"{u'e-': 276, u'C': 15, u'H': 21, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8+,9+,11+,12+,13+,14+/m0/s1",3,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.87, 12.82, 12.24, 5.92, 3.26, 2.51, 1.67]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C17327,KEGG,"{u'e-': 278, u'C': 15, u'H': 23, u'O': 14, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.91, 13.27, 12.49, 5.92, 3.26, 2.51, 1.67]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C17328,KEGG,"{u'e-': 284, u'C': 15, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.28, 12.49, 10.68, 7.59, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C17331,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1",0,[44],[],CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C17332,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1",0,[44],[],C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C17333,KEGG,"{u'e-': 230, u'H': 43, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1",0,"[43, 44]",[4.83],C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17335,KEGG,"{u'e-': 238, u'H': 43, u'C': 27, u'O': 4}","InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1",0,"[43, 44]",[4.83],C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17336,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1",0,[44],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C17337,KEGG,"{u'e-': 236, u'H': 41, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1",0,"[41, 42]",[4.83],C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17339,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[0]
C17343,KEGG,"{u'e-': 638, u'C': 48, u'H': 76, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17345,KEGG,"{u'e-': 630, u'C': 48, u'H': 76, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17346,KEGG,"{u'e-': 630, u'C': 48, u'H': 76, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1",0,"[76, 77, 78, 79, 80, 81, 82, 83, 84]","[6.43, 5.8, 5.01, 4.27, 3.62, 3.04, 1.89, 0.82]",C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17349,KEGG,"{u'e-': 32, u'H': 6, u'C': 1, u'N': 3}","InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2",1,"[5, 6]",[12.55],NC(=[NH2+])N,"[0, 1]"
C17350,KEGG,"{u'e-': 262, u'H': 22, u'C': 23, u'O': 9, u'N': 4}","InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17+,19-/m1/s1",3,"[19, 20, 21, 22, 23, 24, 25, 26]","[10.35, 9.61, 9.03, 4.2, 3.04, 1.77, 0.39]",[NH3+][C@H](CCOc1ccc(cc1)C(=N[O-])C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C17351,KEGG,"{u'e-': 256, u'H': 26, u'C': 23, u'O': 8, u'N': 4}","InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1",3,"[23, 24, 25, 26, 27, 28, 29]","[9.72, 9.16, 8.49, 3.49, 2.68, 1.82]",[NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17352,KEGG,"{u'e-': 256, u'H': 26, u'C': 23, u'O': 8, u'N': 4}","InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17-,18+,19+/m0/s1",3,"[23, 24, 25, 26, 27, 28, 29]","[9.72, 9.16, 8.49, 3.49, 2.68, 1.82]",[NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17353,KEGG,"{u'e-': 254, u'H': 22, u'C': 23, u'O': 9, u'N': 3}","InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18-/m1/s1",2,"[20, 21, 22, 23, 24, 25]","[9.63, 8.92, 6.16, 3.06, 1.67]",[NH3+][C@H](CCOc1ccc(cc1)C(=O)C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C17354,KEGG,"{u'e-': 208, u'H': 15, u'C': 19, u'O': 7, u'N': 3}","InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1",3,"[12, 13, 14, 15, 16, 17, 18]","[11.08, 9.6, 8.9, 4.16, 3.01, 0.35]",Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N[O-])c2ccc(O)cc2)C1=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C17355,KEGG,"{u'e-': 202, u'H': 19, u'C': 19, u'O': 6, u'N': 3}","InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1",3,"[16, 17, 18, 19, 20, 21]","[9.82, 9.27, 8.52, 3.48, 2.58]",[NH3+][C@@H](C(=O)N[C@H]1CN([C@@H](C(=O)[O-])c2ccc(O)cc2)C1=O)c1ccc(O)cc1,"[-3, -2, -1, 0, 1, 2]"
C17356,KEGG,"{u'e-': 90, u'H': 9, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1",0,[9],[],O=COC[C@H]1CN2[C@H](CC2=O)O1,[0]
C17357,KEGG,"{u'e-': 76, u'H': 9, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1",0,[9],[],OC[C@H]1CN2[C@H](CC2=O)O1,[0]
C17358,KEGG,"{u'e-': 82, u'H': 6, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/t3-,5+/m1/s1",0,"[6, 7]",[3.35],[O-]C(=O)[C@H]1CN2[C@H](CC2=O)O1,"[-1, 0]"
C17359,KEGG,"{u'e-': 114, u'H': 12, u'C': 8, u'O': 5, u'N': 2}","InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1",2,"[10, 11, 12, 13]","[13.59, 8.61, 1.74]",[NH3+][C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-2, -1, 0, 1]"
C17360,KEGG,"{u'e-': 106, u'H': 12, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/m0/s1",1,"[11, 12, 13]","[9.15, 1.9]",[NH3+][C@@H](C[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-1, 0, 1]"
C17361,KEGG,"{u'e-': 84, u'H': 11, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1",0,[11],[],OCC[C@H]1CN2[C@H](CC2=O)O1,[0]
C17362,KEGG,"{u'e-': 192, u'H': 23, u'C': 13, u'O': 8, u'N': 4}","InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4-,5-,7+,8-,9-,10?,11+/m1/s1",4,"[19, 20, 21, 22, 23, 24, 25]","[13.78, 13.18, 9.33, 8.57, 3.51, 2.61]",[NH3+]C[C@@H](O)C(O)[C@@H](NC(=O)[C@H]([NH3+])[C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17363,KEGG,"{u'e-': 192, u'H': 23, u'C': 13, u'O': 8, u'N': 4}","InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4?,5-,7+,8+,9+,10?,11+/m1/s1",4,"[19, 20, 21, 22, 23, 24, 25]","[13.78, 13.18, 9.32, 8.57, 3.51, 2.61]",[NH3+]CC(O)C(O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17364,KEGG,"{u'e-': 168, u'H': 21, u'C': 13, u'O': 6, u'N': 3}","InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6-,8+,9+,10+,11+/m1/s1",2,"[19, 20, 21, 22, 23]","[13.59, 9.68, 3.99, 3.14]",CC(C)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17365,KEGG,"{u'e-': 152, u'H': 17, u'C': 11, u'O': 6, u'N': 3}","InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/t4-,5+,7-,8-,9-/m0/s1",2,"[15, 16, 17, 18, 19]","[13.59, 9.57, 3.89, 3.08]",C[C@H]([NH3+])C(=O)N[C@@H]([C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17366,KEGG,"{u'e-': 92, u'H': 10, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1",1,"[9, 10, 11, 12]","[11.33, 3.72, 1.51]",[O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C(=O)[O-],"[-2, -1, 0, 1]"
C17367,KEGG,"{u'e-': 82, u'H': 8, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1",0,"[8, 9]",[3.67],[O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12,"[-1, 0]"
C17368,KEGG,"{u'e-': 136, u'C': 11, u'H': 16, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1",1,"[15, 16, 17]","[9.65, 3.8]",CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC[NH3+],"[-1, 0, 1]"
C17369,KEGG,"{u'e-': 136, u'C': 10, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1",1,"[13, 14, 15]","[9.65, 3.59]",[NH3+]CCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C(=O)[O-],"[-1, 0, 1]"
C17370,KEGG,"{u'e-': 158, u'C': 13, u'H': 17, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9-/m1/s1",0,"[17, 18, 19, 20]","[6.22, 4.38, 3.68]",CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-1, 0, 1, 2]"
C17371,KEGG,"{u'e-': 166, u'C': 14, u'H': 19, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t9-,11-/m1/s1",0,"[19, 20, 21, 22]","[6.25, 4.42, 3.73]",CC(C)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-1, 0, 1, 2]"
C17372,KEGG,"{u'e-': 166, u'C': 13, u'H': 17, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8+,10-/m0/s1",0,"[17, 18, 19, 20]","[6.16, 4.32, 3.6]",C[C@H](O)[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-1, 0, 1, 2]"
C17373,KEGG,"{u'e-': 252, u'C': 20, u'H': 30, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10-,11+,14-,16-/m0/s1",1,"[29, 30, 31, 32, 33, 34, 35]","[13.84, 6.17, 5.32, 4.02, 3.39, 2.27]",C[C@H](O)[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,"[-2, -1, 0, 1, 2, 3, 4]"
C17374,KEGG,"{u'e-': 252, u'C': 20, u'H': 30, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10-,11+,14+,16-/m0/s1",1,"[29, 30, 31, 32, 33, 34, 35]","[13.84, 6.17, 5.32, 4.02, 3.39, 2.27]",C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,"[-2, -1, 0, 1, 2, 3, 4]"
C17375,KEGG,"{u'e-': 254, u'C': 20, u'H': 32, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10?,11-,12+,14+,15-,16+/m1/s1",1,"[31, 32, 33, 34, 35, 36, 37]","[13.87, 6.22, 5.37, 3.96, 3.34, 2.26]",CC(O)[C@H]1[C@H]2C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C17376,KEGG,"{u'e-': 262, u'C': 21, u'H': 34, u'O': 8, u'N': 3, u'S': 1}","InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/t11-,12+,14+,15-,16+/m1/s1",1,"[33, 34, 35, 36, 37, 38, 39]","[13.85, 6.24, 5.38, 3.99, 3.37, 2.27]",CC(C)(O)[C@H]1[C@H]2C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C17377,KEGG,"{u'e-': 166, u'C': 13, u'H': 17, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8-,10-/m1/s1",0,"[17, 18, 19, 20]","[6.16, 4.32, 3.6]",C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-1, 0, 1, 2]"
C17378,KEGG,{},,0,[0],[],,[0]
C17379,KEGG,"{u'e-': 10, u'H': 2, u'O': 1}",InChI=1S/O.Pb/q-2;+2,0,[2],[],O,[0]
C17380,KEGG,"{u'e-': 164, u'H': 19, u'C': 18, u'O': 2, u'N': 3}","InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+",0,"[19, 20]",[0.41],CC(=O)N(C(=O)C)c1c(C)cc(cc1)N=Nc1ccccc1C,"[0, 1]"
C17381,KEGG,{},,0,[0],[],,[0]
C17382,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2",0,"[5, 6]",[3.78],CC(O)C(=O)[O-],"[-1, 0]"
C17383,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C17384,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3",0,[18],[],CC(CCC=C(C)C)CC=O,[0]
C17385,KEGG,"{u'e-': 88, u'H': 7, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3",1,"[6, 7]",[8.71],COc1c(O)cc(cc1)N(=O)=O,"[-1, 0]"
C17386,KEGG,"{u'e-': 88, u'H': 7, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3",1,"[6, 7]",[7.53],COc1c(O)ccc(c1)N(=O)=O,"[-1, 0]"
C17387,KEGG,"{u'e-': 332, u'H': 44, u'C': 38, u'O': 6, u'N': 2}","InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1",2,"[42, 43, 44]","[8.41, 7.8]",COc1c(OC)c2c3[C@@H](Cc4ccc(Oc5c6[C@@H](Cc7ccc(O2)cc7)[NH+](C)CCc6cc(OC)c5OC)cc4)[NH+](C)CCc3c1,"[0, 1, 2]"
C17388,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m11./s1",2,"[7, 8, 9, 10]","[13.07, 12.26, 3.24]",O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C17389,KEGG,"{u'e-': 48, u'H': 5, u'C': 3, u'O': 3}","InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2",0,"[5, 6]",[3.78],CC(O)C(=O)[O-],"[-1, 0]"
C17390,KEGG,{},,0,[0],[],,[0]
C17391,KEGG,"{u'e-': 236, u'H': 24, u'C': 22, u'O': 10}","InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1",3,"[21, 22, 23, 24]","[13.18, 12.2, 9.47]",COc1cc2c(C(=O)C[C@H](O2)c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-3, -2, -1, 0]"
C17392,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca.S/q+2;-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ca+2],"[2, 3, 4, 5, 6]"
C17393,KEGG,"{u'e-': 330, u'H': 36, u'C': 29, u'O': 15}","InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1",5,"[31, 32, 33, 34, 35, 36]","[13.51, 13.01, 12.44, 11.91, 8.64]",COc1c(OC)cc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1,"[-5, -4, -3, -2, -1, 0]"
C17394,KEGG,"{u'e-': 244, u'H': 48, u'C': 30, u'O': 2}","InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1",0,[48],[],C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1,[0]
C17395,KEGG,"{u'e-': 198, u'H': 24, u'C': 15, u'O': 7, u'N': 4}","InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t8-,9+,11-,12-,13-/m0/s1",2,"[22, 23, 24, 25, 26, 27, 28]","[13.59, 9.61, 6.49, 4.6, 3.74, 3.01]",CC(=O)NCCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4]"
C17396,KEGG,"{u'e-': 164, u'C': 13, u'H': 15, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10-/m0/s1",0,"[15, 16, 17, 18]","[5.87, 4.27, 3.55]",C[C@H](O)[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SC=CNC(=O)C,"[-1, 0, 1, 2]"
C17397,KEGG,"{u'e-': 166, u'C': 13, u'H': 17, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8+,10+/m0/s1",0,"[17, 18, 19, 20]","[6.16, 4.32, 3.6]",C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-1, 0, 1, 2]"
C17398,KEGG,"{u'e-': 164, u'C': 13, u'H': 15, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1",0,"[15, 16, 17, 18]","[5.87, 4.27, 3.55]",C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SC=CNC(=O)C,"[-1, 0, 1, 2]"
C17399,KEGG,"{u'e-': 206, u'C': 13, u'H': 16, u'O': 8, u'N': 2, u'S': 2}","InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/t6-,8+,10-/m0/s1",0,"[16, 17, 18, 19]","[6.02, 4.1, 3.29]",C[C@H](OS(=O)(=O)[O-])[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)C,"[-2, -1, 0, 1]"
C17400,KEGG,"{u'e-': 178, u'C': 14, u'H': 15, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C14H16N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h3-4,9,17H,5-6H2,1-2H3,(H,15,18)(H,20,21)/b4-3+,11-7+/t9-,23?/m1/s1",0,"[15, 16, 17, 18]","[5.51, 3.65, 2.4]",CC(=O)NC=CS(=O)C1=C(N2[C@H](C1)C(=C(C)CO)C2=O)C(=O)[O-],"[-1, 0, 1, 2]"
C17401,KEGG,"{u'e-': 462, u'H': 40, u'C': 43, u'O': 16, u'N': 4}","InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t24-,25-,42+,43+;/m1./s1",0,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[4.89, 4.52, 4.26, 4.05, 3.84, 3.63, 3.37, 3.0]",CC1=c2[nH]c(=Cc3c(CCC(=O)[O-])c(CC(=O)[O-])c([nH]3)C=C3N=C(C=C4N=C1[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-])c(CCC(=O)[O-])c2CC(=O)[O-],"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17402,KEGG,"{u'e-': 166, u'C': 14, u'H': 19, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/b6-5+/t9-,10+,12-/m1/s1",0,"[19, 20, 21, 22]","[5.47, 3.59, 0.79]",CCC=CCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-],"[-1, 0, 1, 2]"
C17403,KEGG,"{u'e-': 184, u'C': 16, u'H': 25, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",0,"[25, 26, 27, 28]","[5.9, 3.57, 1.04]",CCCCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)[O-],"[-1, 0, 1, 2]"
C17404,KEGG,"{u'e-': 184, u'C': 16, u'H': 17, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1",1,"[16, 17, 18, 19, 20]","[9.51, 5.1, 3.48, 0.48]",CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17405,KEGG,"{u'e-': 174, u'C': 13, u'H': 17, u'O': 4, u'N': 2, u'S': 2}","InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1",0,"[17, 18, 19, 20]","[4.91, 3.46, 0.52]",CC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(=O)[O-],"[-1, 0, 1, 2]"
C17409,KEGG,"{u'e-': 876, u'H': 52, u'C': 76, u'O': 46}","InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1",8,"[44, 45, 46, 47, 48, 49, 50, 51, 52]","[10.25, 9.86, 9.56, 9.28, 8.95, 8.46, 8.06, 7.61]",Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17410,KEGG,"{u'e-': 658, u'H': 92, u'C': 57, u'O': 28}","InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41?,42?,43-,44-,45-,46?,47-,48-,49?,52+,53+,54+,56+,57+/m0/s1",7,"[85, 86, 87, 88, 89, 90, 91, 92]","[13.79, 13.36, 12.98, 12.62, 12.3, 11.97, 11.53]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)C(OC2OC[C@](O)(CO)[C@H]2O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17411,KEGG,"{u'e-': 258, u'H': 39, u'C': 29, u'O': 4, u'N': 2}","InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1",1,"[38, 39, 40]","[8.03, 6.23]",CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc12,"[0, 1, 2]"
C17412,KEGG,"{u'e-': 152, u'H': 16, u'C': 16, u'O': 5}","InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1",3,"[13, 14, 15, 16]","[11.67, 10.2, 8.49]",CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C17413,KEGG,"{u'e-': 174, u'H': 18, u'C': 18, u'O': 6}","InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3",3,"[15, 16, 17, 18]","[11.54, 10.16, 8.49]",CC(=CCC(OC(=O)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C17414,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1",3,"[19, 20, 21, 22]","[11.54, 10.16, 8.49]",CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O,"[-3, -2, -1, 0]"
C17415,KEGG,"{u'e-': 196, u'H': 22, u'C': 21, u'O': 6}","InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1",3,"[19, 20, 21, 22]","[11.54, 10.16, 8.49]",CC(=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C17416,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3/t12-,15-/m0/s1",1,"[15, 16]",[9.42],COc1c(OC)c2c(cc1)[C@@H]1COc3c(ccc(O)c3)[C@@H]1O2,"[-1, 0]"
C17417,KEGG,"{u'e-': 850, u'H': 111, u'C': 75, u'O': 36}","InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54?,55?,57+,58-,59+,60+,61?,62?,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1",7,"[104, 105, 106, 107, 108, 109, 110, 111, 112]","[13.56, 13.1, 12.77, 12.48, 12.22, 11.92, 11.5, 4.17]",COc1cc(C=CC(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)[O-])[C@H](O[C@@H]3O[C@@H](C)C(OC4OC[C@@H](O)C(OC5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)cc(OC)c1OC,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17418,KEGG,"{u'e-': 130, u'H': 28, u'C': 15, u'N': 2}","InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15-/m1/s1",2,"[26, 27, 28]","[9.46, 7.53]",C1CC[NH+]2CC3CC(C[NH+]4CCCC[C@H]34)[C@H]2C1,"[0, 1, 2]"
C17419,KEGG,"{u'e-': 262, u'H': 50, u'C': 30, u'O': 4}","InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1",1,"[49, 50]",[13.41],CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O,"[-1, 0]"
C17420,KEGG,"{u'e-': 252, u'H': 48, u'C': 30, u'O': 3}","InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1",0,[48],[],CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1,[0]
C17421,KEGG,"{u'e-': 254, u'H': 50, u'C': 30, u'O': 3}","InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1",0,[50],[],CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC[C@@]31C,[0]
C17422,KEGG,"{u'e-': 244, u'H': 48, u'C': 30, u'O': 2}","InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1",0,[48],[],CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C=C1,[0]
C17423,KEGG,"{u'e-': 262, u'H': 52, u'C': 31, u'O': 3}","InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1",0,[52],[],CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C,[0]
C17424,KEGG,"{u'e-': 122, u'H': 16, u'C': 15, u'O': 2}","InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3/t9-,10-,15+/m1/s1",0,[16],[],Cc1coc2c1C(=O)C1=C(C)[C@H]3C[C@H]3[C@]1(C)C2,[0]
C17425,KEGG,"{u'e-': 130, u'H': 16, u'C': 15, u'O': 3}","InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4-/t13-/m1/s1",1,"[15, 16]",[13.56],Cc1coc2c1[C@@H]1OC(=O)C(=C1)CC/C=C(/C)\C2,"[-1, 0]"
C17426,KEGG,"{u'e-': 180, u'H': 22, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1",1,"[21, 22]",[7.06],COc1c(OC)cc2c(C[C@@H]3[NH+](C)CCc4cc5c(OCO5)c2c34)c1,"[0, 1]"
C17427,KEGG,"{u'e-': 132, u'H': 26, u'C': 15, u'O': 2}","InChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1",0,[26],[],CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1,[0]
C17428,KEGG,"{u'e-': 254, u'H': 32, u'C': 21, u'O': 12}","InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1",3,"[29, 30, 31, 32]","[13.29, 12.66, 12.07]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12,"[-3, -2, -1, 0]"
C17429,KEGG,"{u'e-': 256, u'H': 34, u'C': 21, u'O': 12}","InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1",3,"[31, 32, 33, 34]","[13.29, 12.69, 12.08]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12,"[-3, -2, -1, 0]"
C17430,KEGG,"{u'e-': 340, u'H': 42, u'C': 27, u'O': 17}","InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1",5,"[37, 38, 39, 40, 41, 42]","[13.53, 13.09, 12.68, 12.29, 11.83]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12,"[-5, -4, -3, -2, -1, 0]"
C17431,KEGG,"{u'e-': 334, u'H': 44, u'C': 27, u'O': 16}","InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1",4,"[40, 41, 42, 43, 44]","[13.46, 12.98, 12.43, 11.91]",CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12,"[-4, -3, -2, -1, 0]"
C17432,KEGG,"{u'e-': 470, u'H': 82, u'C': 50, u'O': 7, u'P': 2}","InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+",1,"[81, 82, 83, 84]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17433,KEGG,"{u'e-': 186, u'H': 48, u'C': 23}","InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3",0,[48],[],CCCCCCCCCCCCCCCCCCCCCCC,[0]
C17434,KEGG,"{u'e-': 318, u'H': 50, u'C': 30, u'O': 7, u'P': 2}","InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19-,29-21-,30-23-",1,"[49, 50, 51, 52]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17435,KEGG,"{u'e-': 280, u'H': 42, u'C': 25, u'O': 7, u'P': 2}","InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-",1,"[41, 42, 43, 44]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17436,KEGG,"{u'e-': 356, u'H': 58, u'C': 35, u'O': 7, u'P': 2}","InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27-",1,"[57, 58, 59, 60]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17437,KEGG,"{u'e-': 394, u'H': 66, u'C': 40, u'O': 7, u'P': 2}","InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31-",1,"[65, 66, 67, 68]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17438,KEGG,"{u'e-': 432, u'H': 74, u'C': 45, u'O': 7, u'P': 2}","InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35-",1,"[73, 74, 75, 76]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C17439,KEGG,"{u'e-': 244, u'H': 36, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,20-15+",1,"[35, 36, 37, 38]","[7.42, 3.2, 1.77]",CC(CCC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C)CC/C=C(\C)/CCC=C(C)C,"[-3, -2, -1, 0]"
C17440,KEGG,"{u'e-': 246, u'H': 38, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+",1,"[37, 38, 39, 40]","[7.42, 3.2, 1.77]",CC(CCCC(C)CCC=C(C)C)CCC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C,"[-3, -2, -1, 0]"
C17441,KEGG,"{u'e-': 650, u'H': 92, u'C': 57, u'O': 27}","InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41?,42?,43-,44-,45-,46?,47-,48-,49?,52-,53+,54+,55+,56+,57+/m0/s1",7,"[85, 86, 87, 88, 89, 90, 91, 92]","[13.79, 13.36, 12.98, 12.62, 12.3, 11.97, 11.53]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)C(OC2OC[C@](O)(CO)[C@H]2O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17442,KEGG,"{u'e-': 136, u'H': 25, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-/m1/s1",1,"[24, 25]",[9.75],O=C1CCC[C@@H]2[C@@H]3CCC[NH+]4CCC[C@H](CN12)[C@H]34,"[0, 1]"
C17443,KEGG,"{u'e-': 680, u'H': 94, u'C': 59, u'O': 29}","InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42?,43?,44+,45-,46-,47-,48-,49-,50?,51?,54+,55+,56+,58+,59+/m0/s1",7,"[87, 88, 89, 90, 91, 92, 93, 94]","[13.72, 13.33, 13.02, 12.72, 12.4, 12.05, 11.58]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(=O)C)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)C(OC2OC[C@](O)(CO)[C@H]2O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17444,KEGG,"{u'e-': 244, u'H': 32, u'C': 26, u'O': 7}","InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1",3,"[29, 30, 31, 32]","[10.51, 9.02, 8.07]",COc1c2C(=O)C[C@H](Oc2c(C[C@@H](CCC(C)(C)O)C(=C)C)c(O)c1)c1c(O)cc(O)cc1,"[-3, -2, -1, 0]"
C17445,KEGG,"{u'e-': 244, u'H': 32, u'C': 26, u'O': 7}","InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+",4,"[28, 29, 30, 31, 32]","[10.07, 9.12, 8.52, 7.45]",COc1c(C(=O)C=Cc2c(O)cc(O)cc2)c(O)c(CC(CCC(C)(C)O)C(=C)C)c(O)c1,"[-4, -3, -2, -1, 0]"
C17446,KEGG,"{u'e-': 234, u'H': 30, u'C': 26, u'O': 6}","InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1",3,"[27, 28, 29, 30]","[10.51, 9.02, 8.07]",COc1c2C(=O)C[C@H](Oc2c(C[C@@H](CC=C(C)C)C(=C)C)c(O)c1)c1c(O)cc(O)cc1,"[-3, -2, -1, 0]"
C17447,KEGG,"{u'e-': 134, u'H': 24, u'C': 17, u'O': 1}","InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1",1,"[23, 24]",[13.29],CCCCCCC/C=C\CC#CC#C[C@@H](O)C=C,"[-1, 0]"
C17449,KEGG,"{u'e-': 236, u'H': 22, u'C': 21, u'O': 11}","InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20?,21?/m0/s1",6,"[16, 17, 18, 19, 20, 21, 22]","[13.36, 12.7, 12.09, 9.61, 9.0, 7.74]",C[C@@H]1OC(OC2[C@H](Oc3cc(O)cc(O)c3C2=O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17450,KEGG,"{u'e-': 212, u'H': 34, u'C': 19, u'O': 8}","InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1",3,"[31, 32, 33, 34]","[13.39, 12.84, 12.14]",C[C@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17451,KEGG,"{u'e-': 212, u'H': 34, u'C': 19, u'O': 8}","InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1",3,"[31, 32, 33, 34]","[13.39, 12.84, 12.14]",C[C@@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17452,KEGG,"{u'e-': 210, u'H': 32, u'C': 19, u'O': 8}","InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1",3,"[29, 30, 31, 32]","[13.38, 12.83, 12.14]",CC(=O)C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17454,KEGG,"{u'e-': 106, u'H': 14, u'C': 10, u'O': 4}","InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1",1,"[13, 14]",[13.19],C[C@@H]1[C@H]2CC(=O)[C@@](C)(O)C[C@H]2OC1=O,"[-1, 0]"
C17455,KEGG,"{u'e-': 104, u'H': 12, u'C': 10, u'O': 4}","InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1",1,"[11, 12]",[13.18],C[C@]1(O)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O,"[-1, 0]"
C17456,KEGG,"{u'e-': 168, u'H': 18, u'C': 17, u'O': 6}","InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1",1,"[17, 18]",[13.18],C[C@]1(O)C[C@H]2OC(=O)[C@H](COC(=O)c3ccccc3)[C@H]2CC1=O,"[-1, 0]"
C17458,KEGG,"{u'e-': 330, u'H': 24, u'C': 27, u'O': 18}","InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1",7,"[17, 18, 19, 20, 21, 22, 23, 24]","[13.47, 12.23, 11.51, 10.96, 8.58, 8.11, 7.63]",O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17459,KEGG,"{u'e-': 270, u'H': 50, u'C': 30, u'O': 5}","InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20-,21-,22-,24-,25+,28-,29-,30-/m0/s1",1,"[49, 50]",[13.03],C[C@@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,"[-1, 0]"
C17460,KEGG,"{u'e-': 260, u'H': 48, u'C': 30, u'O': 4}","InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1",0,[48],[],C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,[0]
C17461,KEGG,"{u'e-': 266, u'H': 46, u'C': 30, u'O': 5}","InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18-,19-,21-,24-,25+,28-,29-,30-/m0/s1",0,[46],[],C[C@@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O,[0]
C17462,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15-/m1/s1",0,[24],[],CC(C)C1=CC2[C@H](CC[C@@]2(C)O)C(=C)CC1,[0]
C17463,KEGG,"{u'e-': 136, u'H': 23, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1",0,"[23, 24]",[0.97],C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](c3cocc3)N2(=O)C1,"[0, 1]"
C17464,KEGG,"{u'e-': 138, u'H': 26, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H25NO2/c1-11-4-5-14(12-7-9-18-10-12)16-13(11)6-8-15(2,3)17/h7,9-11,13-14,16-17H,4-6,8H2,1-3H3/t11-,13+,14+/m1/s1",1,"[25, 26]",[9.13],C[C@@H]1CC[C@H]([NH2+][C@H]1CCC(C)(C)O)c1cocc1,"[0, 1]"
C17465,KEGG,"{u'e-': 384, u'H': 39, u'C': 32, u'O': 19}","InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1",5,"[34, 35, 36, 37, 38, 39, 40]","[13.5, 13.02, 12.54, 12.15, 11.69, 3.75]",OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(=O)[O-])C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17466,KEGG,"{u'e-': 384, u'H': 39, u'C': 32, u'O': 19}","InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+,32?/m1/s1",5,"[34, 35, 36, 37, 38, 39, 40]","[13.69, 13.27, 12.88, 12.39, 11.89, 3.31]",OC[C@H]1O[C@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17467,KEGG,"{u'e-': 66, u'H': 8, u'C': 7, u'O': 2}","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",1,"[7, 8]",[9.48],OCc1ccc(O)cc1,"[-1, 0]"
C17468,KEGG,"{u'e-': 574, u'H': 86, u'C': 52, u'O': 22}","InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44?,45-,46-,47?,48+,49-,50+,51+,52-/m1/s1",6,"[80, 81, 82, 83, 84, 85, 86]","[13.75, 13.31, 12.92, 12.54, 12.19, 11.75]",CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17469,KEGG,"{u'e-': 556, u'H': 82, u'C': 51, u'O': 21}","InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44?,45-,46-,47?,48+,49-,50+,51+/m1/s1",6,"[76, 77, 78, 79, 80, 81, 82]","[13.75, 13.31, 12.92, 12.54, 12.19, 11.75]",C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)C(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17470,KEGG,"{u'e-': 488, u'H': 74, u'C': 45, u'O': 18}","InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39?,40+,41?,42+,43-,44-,45+/m0/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.7, 13.18, 12.68, 12.32, 11.96, 11.51]",C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)C(OC2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17471,KEGG,"{u'e-': 170, u'H': 14, u'C': 18, u'O': 6}","InChI=1S/C18H14O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-7,19-20H,4,8H2,1H3",1,"[13, 14, 15]","[8.46, 6.95]",Cc1c(O)c2c(O)c(Cc3cc4c(OCO4)cc3)coc2cc1=O,"[-1, 0, 1]"
C17472,KEGG,"{u'e-': 164, u'H': 16, u'C': 18, u'O': 5}","InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3",1,"[15, 16, 17]","[8.46, 6.95]",COc1ccc(Cc2coc3cc(=O)c(C)c(O)c3c2O)cc1,"[-1, 0, 1]"
C17473,KEGG,"{u'e-': 178, u'H': 16, u'C': 19, u'O': 6}","InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3",2,"[14, 15, 16]","[8.9, 7.35]",Cc1c(O)c2c(O)c(Cc3cc4c(OCO4)cc3)coc2c(C)c1=O,"[-2, -1, 0]"
C17474,KEGG,"{u'e-': 172, u'H': 18, u'C': 19, u'O': 5}","InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3",2,"[16, 17, 18]","[8.9, 7.35]",COc1ccc(Cc2coc3c(C)c(=O)c(C)c(O)c3c2O)cc1,"[-2, -1, 0]"
C17475,KEGG,"{u'e-': 172, u'H': 16, u'C': 18, u'O': 6}","InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3",2,"[14, 15, 16]","[9.78, 8.24]",Cc1c(O)c2c(OCC(Cc3cc4c(OCO4)cc3)C2=O)cc1O,"[-2, -1, 0]"
C17476,KEGG,"{u'e-': 294, u'H': 34, u'C': 26, u'O': 13}","InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1",4,"[30, 31, 32, 33, 34]","[13.47, 12.98, 12.43, 11.91]",CC(=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1oc(=O)cc2)C,"[-4, -3, -2, -1, 0]"
C17477,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m00./s1",2,"[7, 8, 9, 10]","[13.07, 12.26, 3.24]",O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C17478,KEGG,"{u'e-': 46, u'C': 2, u'O': 4}","InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2",0,"[0, 1, 2]","[4.11, 1.36]",[O-]C(=O)C(=O)[O-],"[-2, -1, 0]"
C17479,KEGG,"{u'e-': 116, u'H': 10, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3",1,"[9, 10]",[10.73],COc1c(OC)c(O)c2oc(=O)ccc2c1,"[-1, 0]"
C17480,KEGG,"{u'e-': 116, u'H': 10, u'C': 11, u'O': 5}","InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3",1,"[9, 10]",[7.77],COc1c(O)c(OC)c2oc(=O)ccc2c1,"[-1, 0]"
C17482,KEGG,"{u'e-': 174, u'H': 20, u'C': 19, u'O': 5}","InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1",0,[20],[],C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1Cc2c(O1)cc1oc(=O)ccc1c2,[0]
C17483,KEGG,"{u'e-': 146, u'H': 16, u'C': 15, u'O': 5}","InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1",2,"[14, 15, 16]","[13.85, 7.55]",Cc1cc(O)c2c(=O)c3c(OC(C)(C)[C@@H](O)C3)cc2o1,"[-2, -1, 0]"
C17484,KEGG,"{u'e-': 232, u'H': 26, u'C': 21, u'O': 10}","InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14?,17-,18+,19-,20?/m1/s1",3,"[23, 24, 25, 26]","[13.2, 12.21, 7.55]",Cc1cc(O)c2c(=O)c3c(OC(C)(C)C(C3)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,"[-3, -2, -1, 0]"
C17486,KEGG,"{u'e-': 106, u'H': 18, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1",2,"[16, 17, 18]","[12.8, 9.37]",C[N+](C)(C)CCc1cc(O)c(O)cc1,"[-1, 0, 1]"
C17487,KEGG,"{u'e-': 680, u'H': 94, u'C': 59, u'O': 29}","InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42?,43-,44?,45-,46-,47-,48-,49?,50-,51?,54+,55+,56+,58+,59+/m0/s1",7,"[87, 88, 89, 90, 91, 92, 93, 94]","[13.67, 13.25, 12.92, 12.6, 12.29, 11.97, 11.53]",C[C@@H]1OC(OC2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](OC(=O)C)[C@H]1O[C@@H]1OC[C@@H](O)C(OC2OC[C@](O)(CO)[C@H]2O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17488,KEGG,"{u'e-': 126, u'H': 20, u'C': 15, u'O': 2}","InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5-/t11-/m0/s1",1,"[19, 20]",[12.68],C[C@H]1CC/C=C(/C)\Cc2c(CC1=O)c(C)co2,"[-1, 0]"
C17489,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6-",0,[22],[],CC(=C1CC2OC2(C)CCC=C(C)CC1=O)C,[0]
C17490,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1",1,"[17, 18]",[12.46],C[C@H]1CC[C@H]2C(=C)Cc3c(c(C)co3)C(=O)[C@]12O,"[-1, 0]"
C17491,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6-,14-13-",0,[22],[],CC(=C1CC=C(C)CCC=C(C)CC1=O)CO,[0]
C17492,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1",0,[22],[],CC(=O)CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C,[0]
C17493,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13-/m0/s1",0,[24],[],CC(C)[C@@H]1CC(=O)[C@@H](C)CC/C=C(/C)\CC1=O,[0]
C17494,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1",0,[22],[],C[C@@H](CC(=O)C=C(C)C)C1=CCC(=CC1)C,[0]
C17495,KEGG,"{u'e-': 176, u'H': 30, u'C': 19, u'O': 4}","InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1",1,"[29, 30]",[9.95],CCCCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1,"[-1, 0]"
C17496,KEGG,"{u'e-': 192, u'H': 34, u'C': 21, u'O': 4}","InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1",1,"[33, 34]",[9.95],CCCCCCCCC[C@H](O)CC(=O)CCc1cc(OC)c(O)cc1,"[-1, 0]"
C17497,KEGG,"{u'e-': 104, u'H': 14, u'C': 11, u'O': 3}","InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3",1,"[13, 14]",[9.95],COc1c(O)ccc(CCC(=O)C)c1,"[-1, 0]"
C17498,KEGG,"{u'e-': 174, u'H': 30, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1",0,[30],[],CC1(C)CCC[C@]2(C)[C@@H](C/C=C/3\CCOC3=O)[C@]3(CO3)CC[C@@H]12,[0]
C17499,KEGG,"{u'e-': 188, u'H': 22, u'C': 21, u'O': 5}","InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+",0,[22],[],CC(=CC(O)C/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)C,[0]
C17500,KEGG,"{u'e-': 56, u'H': 5, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H",0,"[5, 6]",[6.04],N=C1C=CC=CC1=O,"[0, 1]"
C17501,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3",0,[22],[],CC1CCC2CC3=C(C)C(=O)CC13C2(C)C,[0]
C17502,KEGG,"{u'e-': 138, u'H': 24, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15+/m1/s1",0,[24],[],C[C@@H]1[C@@H](O)C[C@@H]2[C@H](O)C3=C(C)[C@@H](O)C[C@]13C2(C)C,[0]
C17503,KEGG,"{u'e-': 158, u'H': 16, u'C': 17, u'O': 5}","InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3",0,[16],[],COc1c2occc2c(OCC=C(C)C)c2c1oc(=O)cc2,[0]
C17504,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13+,15+/m1/s1",0,[22],[],C[C@@H]1CC[C@@H]2[C@H](O)C3=C(C)C(=O)C[C@]13C2(C)C,[0]
C17505,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3",0,[24],[],CC1CCC2CC3=C(C)CCC13C2(C)C,[0]
C17506,KEGG,"{u'e-': 150, u'H': 24, u'C': 17, u'O': 3}","InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17+/m1/s1",0,[24],[],C[C@@H]1CC[C@@H]2[C@H](OC(=O)C)C3=C(C)C(=O)C[C@]13C2(C)C,[0]
C17507,KEGG,"{u'e-': 262, u'H': 32, u'C': 25, u'O': 10}","InChI=1S/C25H32O10/c1-24-9-15(13-6-8-32-11-13)34-22(31)14(24)5-7-25(17(24)3-2-4-18(25)27)12-33-23-21(30)20(29)19(28)16(10-26)35-23/h2,4,6,8,11,14-17,19-21,23,26,28-30H,3,5,7,9-10,12H2,1H3/t14-,15-,16+,17-,19+,20-,21+,23+,24+,25-/m0/s1",2,"[30, 31, 32]","[13.2, 12.21]",C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1cocc1,"[-2, -1, 0]"
C17508,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1",1,"[21, 22]",[11.62],C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1cocc1,"[-1, 0]"
C17509,KEGG,{},,0,[0],[],,[0]
C17510,KEGG,{},,0,[0],[],,[0]
C17512,KEGG,"{u'e-': 80, u'H': 10, u'C': 8, u'O': 1, u'N': 2}","InChI=1S/C8H10N2O/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11)",1,"[9, 10, 11, 12]","[8.94, 5.77, 0.67]",CNC(=O)c1ccccc1N,"[-1, 0, 1, 2]"
C17513,KEGG,"{u'e-': 434, u'H': 54, u'C': 38, u'O': 19}","InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1",6,"[48, 49, 50, 51, 52, 53, 54]","[13.94, 13.42, 13.0, 12.57, 12.19, 11.75]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17514,KEGG,"{u'e-': 250, u'H': 20, u'C': 21, u'O': 13}","InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3",6,"[14, 15, 16, 17, 18, 19, 20]","[13.79, 12.95, 11.31, 10.06, 8.73, 7.99]",COc1c(O)cc2C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)C(O)C(CO)OC3c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17515,KEGG,"{u'e-': 152, u'H': 35, u'C': 17, u'O': 1, u'N': 1}","InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)",1,"[34, 35, 36]","[7.21, 5.16]",CC(C)CCCCCCCCCCCCNC(=O)C,"[-1, 0, 1]"
C17516,KEGG,"{u'e-': 844, u'H': 124, u'C': 76, u'O': 33}","InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73+,74-,75+,76+/m0/s1",7,"[117, 118, 119, 120, 121, 122, 123, 124]","[13.76, 13.29, 12.95, 12.65, 12.37, 12.07, 11.67]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC/C(=C\CC/C(=C/CC/C(=C/CC[C@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C)/C)/C)/C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C(=C/[C@H](O)C/C(=C/CC/C(=C/CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)/C)/C)/C)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17517,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3",0,[18],[],CC(=C)C1CCC(C)(O)CC1,[0]
C17518,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3",0,[18],[],CC(=C1CCC(C)(O)CC1)C,[0]
C17519,KEGG,"{u'e-': 316, u'H': 30, u'C': 29, u'O': 14}","InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27?,28?,29+/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.33, 12.61, 10.42, 9.68, 8.44]",OC[C@H]1OC(OC2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(=O)c2c(cc(O)cc2O)c2cc(O)ccc2)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17520,KEGG,"{u'e-': 250, u'H': 20, u'C': 21, u'O': 13}","InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3",6,"[14, 15, 16, 17, 18, 19, 20]","[13.66, 12.72, 11.3, 10.06, 8.73, 7.99]",COc1c(O)cc2C(=O)OC3C(O)C(O)C(COC(=O)c4cc(O)c(O)c(O)c4)OC3c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17521,KEGG,"{u'e-': 414, u'H': 23, u'C': 34, u'O': 23}","InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1",6,"[17, 18, 19, 20, 21, 22, 23, 24, 25]","[11.92, 11.37, 10.69, 8.41, 7.89, 7.39, 6.8, 3.45]",O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3c3c(O)c([O-])c(Oc4c([O-])c(O)c(O)cc4C(=O)[O-])cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2,"[-9, -8, -7, -6, -5, -4, -3, -2, -1]"
C17522,KEGG,"{u'e-': 290, u'H': 44, u'C': 29, u'O': 9}","InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1",3,"[41, 42, 43, 44]","[13.22, 12.22, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17523,KEGG,"{u'e-': 298, u'H': 44, u'C': 29, u'O': 10}","InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-/m0/s1",3,"[41, 42, 43, 44]","[13.21, 12.22, 7.18]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17524,KEGG,"{u'e-': 290, u'H': 44, u'C': 29, u'O': 9}","InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1",3,"[41, 42, 43, 44, 45]","[13.27, 12.22, 7.18, 0.27]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C17525,KEGG,"{u'e-': 288, u'H': 42, u'C': 29, u'O': 9}","InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1",3,"[39, 40, 41, 42, 43]","[13.27, 12.22, 7.18, 0.27]",C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C17526,KEGG,"{u'e-': 382, u'H': 54, u'C': 36, u'O': 14}","InChI=1S/C36H54O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,16-17,19-24,26-33,37,40-44H,4-11,13-15H2,1-3H3/t17-,19+,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+/m1/s1",4,"[50, 51, 52, 53, 54, 55]","[13.26, 12.54, 11.98, 7.18, 0.27]",CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C17527,KEGG,"{u'e-': 88, u'H': 16, u'C': 8, u'O': 3}","InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8+",0,[16],[],OCC[C@@]1(O)CC[C@H](O)CC1,[0]
C17528,KEGG,"{u'e-': 338, u'H': 36, u'C': 29, u'O': 16}","InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.47, 12.97, 12.61, 12.26, 11.83, 9.51, 8.91]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)c3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)C=Cc2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17529,KEGG,"{u'e-': 276, u'H': 32, u'C': 26, u'O': 11}","InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1",3,"[29, 30, 31, 32]","[13.2, 12.2, 9.91]",COc1c(O)ccc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-3, -2, -1, 0]"
C17530,KEGG,"{u'e-': 40, u'H': 6, u'C': 3, u'O': 2}",InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,0,[6],[],COC(=O)C,[0]
C17531,KEGG,"{u'e-': 244, u'H': 22, u'C': 21, u'O': 12}","InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1",6,"[16, 17, 18, 19, 20, 21, 22]","[13.37, 12.8, 12.12, 9.73, 9.12, 7.85]",OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17532,KEGG,"{u'e-': 116, u'H': 10, u'C': 10, u'O': 4, u'N': 2}","InChI=1S/C10H10N2O4/c1-14-8-6-4-3-5-7(8)12-10(13)16-9(11-12)15-2/h3-6H,1-2H3",0,[10],[],COc1nn(c(=O)o1)c1ccccc1OC,[0]
C17533,KEGG,"{u'e-': 174, u'H': 18, u'C': 21, u'O': 2, u'N': 2}","InChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11,22H,9-10,12H2,1H3",0,"[18, 19]",[4.74],COC(=O)c1cccc2c1C=C1N(CCc3c1[nH]c1ccccc31)C2,"[0, 1]"
C17534,KEGG,"{u'e-': 246, u'H': 52, u'C': 31, u'O': 1}","InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1",0,[52],[],CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3C2=CC[C@]2(C)[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@@]32C)C1(C)C,[0]
C17535,KEGG,"{u'e-': 130, u'H': 28, u'C': 17}","InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15-",0,[28],[],CC/C=C\C/C=C\C/C=C\CCCCCC=C,[0]
C17536,KEGG,"{u'e-': 660, u'H': 94, u'C': 57, u'O': 28}","InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3",6,"[88, 89, 90, 91, 92, 93, 94]","[13.75, 13.38, 12.8, 12.43, 12.1, 11.68]",COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17537,KEGG,"{u'e-': 572, u'H': 80, u'C': 50, u'O': 24}","InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3",6,"[74, 75, 76, 77, 78, 79, 80]","[13.75, 13.33, 12.94, 12.56, 12.19, 11.76]",CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC21OCC(C)CC2O,"[-6, -5, -4, -3, -2, -1, 0]"
C17538,KEGG,"{u'e-': 268, u'H': 48, u'C': 30, u'O': 5}","InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17?,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30?/m1/s1",1,"[47, 48]",[12.84],C[C@@H]1CC2OC3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CC[C@H](O)C5(C)C,"[-1, 0]"
C17539,KEGG,"{u'e-': 498, u'H': 80, u'C': 47, u'O': 17}","InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1",5,"[75, 76, 77, 78, 79, 80]","[13.56, 13.15, 12.74, 12.33, 11.86]",CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C)C,"[-5, -4, -3, -2, -1, 0]"
C17540,KEGG,"{u'e-': 500, u'H': 73, u'C': 47, u'O': 18}","InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27?,28+,29-,30-,31+,32+,33+,34+,35?,36-,38?,39-,40?,44-,45+,46+,47-/m0/s1",5,"[68, 69, 70, 71, 72, 73, 74]","[13.91, 13.47, 12.7, 12.26, 11.8, 3.51]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OC6O[C@@H](C(OC7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17541,KEGG,"{u'e-': 1044, u'C': 96, u'H': 159, u'O': 26, u'N': 10, u'P': 2}","InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87?,88-,95?,96-/m1/s1",0,"[159, 160, 161, 162, 163, 164, 165, 166, 167]","[4.9, 4.44, 4.07, 3.75, 3.45, 3.13, 2.72, 1.7]",C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=[NH+][C@H](CCC(=[OH+])N[C@@H](CCCCNC(=O)C[NH3+])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])C(=O)N)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C17542,KEGG,"{u'e-': 1104, u'C': 100, u'H': 164, u'O': 28, u'N': 12, u'P': 2}","InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91?,92-,99?,100-/m1/s1",0,"[164, 165, 166, 167, 168, 169, 170, 171, 172]","[4.9, 4.43, 4.06, 3.75, 3.44, 3.12, 2.72, 1.7]",C[C@H](NC(=O)[C@@H](C)O[C@H]1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]1[NH+]=C(C)[O-])C(=[NH+][C@H](CCC(=[NH+][C@@H](CCCCNC(=O)C[NH+]=C([O-])C[NH+]=C([O-])C[NH3+])C(=[NH+][C@H](C)C(=[NH+][C@H](C)C(=O)[O-])[O-])[O-])[O-])C(=O)N)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C17543,KEGG,"{u'e-': 516, u'H': 75, u'C': 48, u'O': 19}","InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27?,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41?,45-,46+,47+,48-/m0/s1",4,"[71, 72, 73, 74, 75, 76]","[13.57, 12.9, 12.41, 11.9, 3.41]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OC6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17544,KEGG,"{u'e-': 412, u'H': 70, u'C': 41, u'O': 12}","InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3",4,"[66, 67, 68, 69, 70]","[13.56, 13.05, 12.46, 11.93]",CC(=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C)C,"[-4, -3, -2, -1, 0]"
C17545,KEGG,"{u'e-': 500, u'H': 73, u'C': 47, u'O': 18}","InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)22(23(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)61-40-33(55)30(52)34(62-39-32(54)29(51)24(20-49)60-39)35(63-40)37(57)65-38-21(19-48)28(50)31(53)36(56)64-38/h8,21,23-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)",5,"[68, 69, 70, 71, 72, 73, 74]","[13.68, 13.13, 12.51, 12.01, 11.19, 4.74]",CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(=O)OC6OC(O)C(O)C(O)C6CO)C(C)(C)C5CCC34C)C2C1)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C17546,KEGG,"{u'e-': 494, u'H': 75, u'C': 47, u'O': 17}","InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(61-22)60-20-26-32(52)34(54)36(56)39(62-26)64-37-31(51)25(49)19-59-40(37)63-29-11-12-43(4)27(44(29,5)21-48)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29?,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40?,43-,44-,45+,46+,47-/m0/s1",5,"[70, 71, 72, 73, 74, 75, 76]","[13.62, 13.19, 12.81, 12.37, 11.88, 4.74]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)COC3OC3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)[O-])[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17547,KEGG,"{u'e-': 416, u'H': 65, u'C': 41, u'O': 13}","InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27?,28-,29+,30-,31+,32+,33-,34?,37-,38-,39+,40+,41-/m0/s1",3,"[62, 63, 64, 65, 66]","[13.31, 12.76, 12.12, 4.74]",CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(OC6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C17548,KEGG,"{u'e-': 486, u'H': 75, u'C': 47, u'O': 16}","InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(60-22)59-21-26-32(51)34(53)36(55)39(61-26)63-37-31(50)25(48)20-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29?,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40?,44-,45+,46+,47-/m0/s1",5,"[70, 71, 72, 73, 74, 75, 76]","[13.62, 13.19, 12.81, 12.37, 11.88, 4.74]",C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)COC3OC3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)[O-])C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17549,KEGG,"{u'e-': 1090, u'C': 100, u'H': 164, u'O': 28, u'N': 10, u'P': 2}","InChI=1S/C100H166N10O28P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(108-79(20)114)90(89(83(60-112)135-100)136-99-85(107-78(19)113)88(117)87(116)82(59-111)134-99)133-77(18)95(122)104-75(16)94(121)110-81(98(126)127)54-55-84(115)109-80(96(123)105-74(15)93(120)106-76(17)97(124)125)53-21-22-57-102-92(119)73(14)103-91(118)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,111-112,116-117H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H,102,119)(H,103,118)(H,104,122)(H,105,123)(H,106,120)(H,107,113)(H,108,114)(H,109,115)(H,110,121)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80-,81+,82+,83+,85+,86+,87+,88+,89?,90+,99?,100+/m0/s1",0,"[164, 165, 166, 167, 168, 169, 170, 171, 172]","[4.84, 4.38, 4.01, 3.7, 3.4, 3.08, 2.68, 1.7]",C[C@H]([NH3+])C(=[NH+][C@@H](C)C(=O)NCCCC[C@H](NC(=[OH+])CC[C@@H]([NH+]=C([O-])[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=[NH+][C@H](C)C(=O)N[C@H](C)C(=O)[O-])[O-])[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C17550,KEGG,"{u'e-': 1052, u'C': 97, u'H': 158, u'O': 27, u'N': 9, u'P': 2}","InChI=1S/C97H161N9O27P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(104-77(19)110)88(87(81(59-108)130-97)131-96-83(103-76(18)109)86(113)85(112)80(58-107)129-96)128-75(17)92(117)100-73(15)91(116)106-79(95(121)122)53-54-82(111)105-78(52-20-21-56-99-89(114)71(13)98)93(118)101-72(14)90(115)102-74(16)94(119)120/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,107-108,112-113H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H,99,114)(H,100,117)(H,101,118)(H,102,115)(H,103,109)(H,104,110)(H,105,111)(H,106,116)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78-,79+,80+,81+,83+,84+,85+,86+,87?,88+,96?,97+/m0/s1",0,"[158, 159, 160, 161, 162, 163, 164, 165, 166]","[4.84, 4.37, 4.01, 3.7, 3.4, 3.08, 2.68, 1.7]",C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17551,KEGG,"{u'e-': 134, u'H': 22, u'C': 16, u'O': 2}","InChI=1S/C16H22O2/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(17)16(14)18/h5-6,8-10,17-18H,4,7,11H2,1-3H3/b13-10+",2,"[20, 21, 22]","[12.66, 9.21]",CC(=CCCC(=CCc1c(O)c(O)ccc1)C)C,"[-2, -1, 0]"
C17552,KEGG,"{u'e-': 142, u'H': 24, u'C': 17, u'O': 2}","InChI=1S/C17H24O2/c1-13(2)7-5-8-14(3)11-12-15-9-6-10-16(19-4)17(15)18/h6-7,9-11,18H,5,8,12H2,1-4H3/b14-11+",1,"[23, 24]",[9.79],COc1cccc(C/C=C(\C)/CCC=C(C)C)c1O,"[-1, 0]"
C17553,KEGG,"{u'e-': 532, u'H': 78, u'C': 53, u'O': 17}","InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41?,42?,43-,44-,45?,46?,47+,48-,49-,50?,51+,52+,53+/m1/s1",2,"[76, 77, 78]","[13.24, 12.29]",CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(=O)C)[C@@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(=O)C)C2)O[C@H](C)C1OC1C[C@H](OC)C(OC2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1,"[-2, -1, 0]"
C17554,KEGG,"{u'e-': 156, u'H': 21, u'C': 17, u'O': 4}","InChI=1S/C17H22O4/c1-11(2)5-4-6-12(3)7-8-13-9-14(17(20)21)10-15(18)16(13)19/h5,7,9-10,18-19H,4,6,8H2,1-3H3,(H,20,21)/b12-7+",2,"[19, 20, 21, 22]","[12.7, 9.28, 4.13]",CC(=CCCC(=CCc1cc(cc(O)c1O)C(=O)[O-])C)C,"[-3, -2, -1, 0]"
C17555,KEGG,"{u'e-': 358, u'H': 40, u'C': 33, u'O': 15}","InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1",5,"[35, 36, 37, 38, 39, 40]","[13.5, 13.0, 12.43, 11.91, 7.07]",COc1ccc(cc1)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(=O)c2c(o1)c(CC=C(C)C)c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2O,"[-5, -4, -3, -2, -1, 0]"
C17556,KEGG,"{u'e-': 468, u'H': 89, u'C': 55, u'O': 4, u'P': 1}","InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-",0,"[89, 90, 91]","[6.81, 1.79]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C17557,KEGG,"{u'e-': 198, u'H': 27, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3+",2,"[25, 26, 27, 28]","[11.72, 8.49, 0.04]",COC(=O)C1(CO)C2CC([NH2+]C/C/2=C\C)C23Nc4ccccc4C12CCO3,"[-1, 0, 1, 2]"
C17558,KEGG,"{u'e-': 428, u'H': 90, u'C': 55, u'O': 1}","InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-",0,[90],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,[0]
C17559,KEGG,"{u'e-': 164, u'H': 23, u'C': 18, u'O': 4}","InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-14-10-15(18(20)21)11-16(22-4)17(14)19/h6,8,10-11,19H,5,7,9H2,1-4H3,(H,20,21)/b13-8+",1,"[22, 23, 24]","[9.95, 4.12]",COc1c(O)c(C/C=C(\C)/CCC=C(C)C)cc(c1)C(=O)[O-],"[-2, -1, 0]"
C17560,KEGG,"{u'e-': 148, u'H': 22, u'C': 17, u'O': 3}","InChI=1S/C17H22O3/c1-12(2)6-5-7-13(3)8-9-14-10-15(18)11-16(20-4)17(14)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+",0,[22],[],COC1=CC(=O)C=C(CC=C(C)CCC=C(C)C)C1=O,[0]
C17561,KEGG,"{u'e-': 156, u'H': 24, u'C': 18, u'O': 3}","InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+",0,[24],[],COC1=CC(=O)C(C)C(=CC=C(C)CCC=C(C)C)C1=O,[0]
C17562,KEGG,"{u'e-': 164, u'H': 23, u'C': 18, u'O': 4}","InChI=1S/C18H24O4/c1-11(2)7-6-8-12(3)9-10-14-13(4)15(19)17(21)18(22-5)16(14)20/h7,9,21H,6,8,10H2,1-5H3/b12-9+",0,"[23, 24]",[5.81],COC1=C([O-])C(CC=C(C)CCC=C(C)C)C(=C)C(=O)C1=O,"[-1, 0]"
C17563,KEGG,"{u'e-': 320, u'H': 29, u'C': 27, u'O': 16}","InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.63, 12.67, 12.21, 11.72, 8.66, 7.87, 6.37]",C[C@@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17564,KEGG,"{u'e-': 230, u'H': 28, u'C': 19, u'O': 11}","InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1",4,"[24, 25, 26, 27, 28]","[13.94, 13.26, 12.7, 12.09]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C17565,KEGG,"{u'e-': 316, u'H': 38, u'C': 25, u'O': 16}","InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1",5,"[33, 34, 35, 36, 37, 38]","[13.59, 13.18, 12.81, 12.37, 11.88]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17566,KEGG,"{u'e-': 330, u'H': 70, u'C': 38, u'O': 4}","InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1",0,[70],[],CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCC,[0]
C17567,KEGG,"{u'e-': 168, u'H': 24, u'C': 19, u'O': 3, u'N': 1}","InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1",2,"[22, 23, 24]","[10.27, 9.64]",COc1c(O)cc2CC[N+](C)(C)[C@H](Cc3ccc(O)cc3)c2c1,"[-1, 0, 1]"
C17568,KEGG,"{u'e-': 324, u'H': 58, u'C': 39, u'O': 4}","InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+",0,[58],[],COC1=C(OC)C(=O)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(C)C1=O,[0]
C17569,KEGG,"{u'e-': 400, u'H': 74, u'C': 49, u'O': 4}","InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+",0,[74],[],COC1=C(OC)C(=O)C(=CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(C)C1=O,[0]
C17570,KEGG,"{u'e-': 408, u'H': 80, u'C': 52, u'O': 2}","InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+",2,"[78, 79, 80]","[11.65, 9.78]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=CCc1c(O)c(C)cc(O)c1)C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C17571,KEGG,"{u'e-': 318, u'H': 42, u'C': 21, u'O': 13, u'N': 7}","InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16?,17?,18?,21+/m0/s1",4,"[38, 39, 40, 41, 42]","[11.87, 11.37, 10.83, 8.0]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](O)[C@H](NC(=[NH2+])N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](CO)[C@]1(O)C=O,"[-1, 0, 1, 2, 3]"
C17572,KEGG,"{u'e-': 180, u'C': 8, u'H': 16, u'O': 9, u'N': 4, u'P': 1}","InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/t1-,2-,3+,4+,5+,6+/m0/s1",3,"[13, 14, 15, 16, 17, 18]","[13.1, 11.97, 11.29, 6.17, 1.14]",NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC(=O)N)[C@H](O)[C@@H](O)[C@@H]1OP(=O)([O-])[O-],"[-4, -3, -2, -1, 0, 1]"
C17573,KEGG,"{u'e-': 312, u'H': 41, u'C': 21, u'O': 14, u'N': 5}","InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14?,15+,16?,17?,18?,21+/m0/s1",5,"[36, 37, 38, 39, 40, 41]","[13.12, 12.13, 11.52, 10.93, 8.1]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)OC1OC1C(OC2[C@H](O)[C@@H](O)[C@H](OC(=O)N)[C@@H](O)[C@@H]2NC(=[NH2+])N)O[C@@H](C)[C@]1(O)CO,"[-3, -2, -1, 0, 1, 2]"
C17574,KEGG,"{u'e-': 96, u'H': 16, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3+,4+,5-,6-",4,"[12, 13, 14, 15, 16]","[13.65, 12.8, 8.92, 7.16]",[NH3+][C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2]"
C17575,KEGG,"{u'e-': 112, u'H': 20, u'C': 8, u'O': 4, u'N': 2}","InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/t3-,4+,5+,6+,7-,8-",3,"[17, 18, 19, 20, 21]","[13.64, 12.8, 9.03, 6.86]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]([NH2+]C)[C@H]1O,"[-1, 0, 1, 2, 3]"
C17576,KEGG,"{u'e-': 94, u'H': 12, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/t1-,2-,3+,4+,6-/m0/s1",4,"[8, 9, 10, 11, 12]","[13.99, 13.11, 9.61, 7.95]",[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C17577,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+",3,"[7, 8, 9, 10]","[13.68, 12.77, 8.78]",O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C17578,KEGG,"{u'e-': 96, u'H': 14, u'C': 6, u'O': 5, u'N': 1}","InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2+,3-,4-,5+,6-",4,"[10, 11, 12, 13, 14]","[13.98, 13.22, 12.5, 8.29]",[NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1]"
C17579,KEGG,"{u'e-': 270, u'H': 29, u'C': 23, u'O': 12, u'N': 1}","InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1",5,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.93, 13.42, 12.86, 12.13, 9.69, 5.48, 2.13]",CC(=O)[C@H]1O[C@@H](Oc2c(O)cc(C=C(C)C(=O)N[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C17580,KEGG,"{u'e-': 88, u'H': 14, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1",3,"[11, 12, 13, 14]","[13.71, 12.73, 8.82]",[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C17581,KEGG,"{u'e-': 86, u'H': 12, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/t2-,4+,5-,6-/m0/s1",3,"[9, 10, 11, 12]","[13.37, 11.64, 8.64]",[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1]"
C17582,KEGG,"{u'e-': 196, u'H': 29, u'C': 14, u'O': 8, u'N': 3}","InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1",4,"[25, 26, 27, 28, 29, 30, 31]","[13.23, 12.65, 9.59, 7.75, 5.77, 1.61]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3, 4]"
C17583,KEGG,"{u'e-': 172, u'H': 26, u'C': 12, u'O': 7, u'N': 3}","InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1",5,"[21, 22, 23, 24, 25, 26]","[13.19, 12.6, 9.41, 8.06, 7.39]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,"[-2, -1, 0, 1, 2, 3]"
C17584,KEGG,"{u'e-': 244, u'H': 38, u'C': 17, u'O': 10, u'N': 4}","InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.83, 12.97, 12.19, 9.93, 8.9, 8.28, 7.74]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17585,KEGG,"{u'e-': 298, u'H': 45, u'C': 21, u'O': 12, u'N': 5}","InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1",6,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.91, 12.28, 10.0, 9.36, 8.75, 8.01, 3.86, 1.79]",[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C17586,KEGG,"{u'e-': 298, u'H': 45, u'C': 21, u'O': 12, u'N': 5}","InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1",6,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[13.91, 12.28, 10.0, 9.36, 8.75, 8.01, 3.86, 1.79]",[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C17587,KEGG,"{u'e-': 352, u'H': 51, u'C': 25, u'O': 15, u'N': 5}","InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1",6,"[45, 46, 47, 48, 49, 50, 51, 52]","[13.02, 12.25, 9.93, 8.9, 8.28, 7.74, 5.58]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])O[C@@H]1CO,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C17588,KEGG,"{u'e-': 330, u'H': 50, u'C': 23, u'O': 14, u'N': 5}","InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[13.45, 12.9, 12.23, 9.94, 8.96, 8.44, 8.04, 7.59]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17589,KEGG,"{u'e-': 328, u'H': 48, u'C': 23, u'O': 14, u'N': 5}","InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[13.41, 12.86, 12.21, 9.94, 8.94, 8.39, 7.98, 7.52]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17590,KEGG,"{u'e-': 152, u'H': 14, u'C': 15, u'O': 6}","InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2",4,"[10, 11, 12, 13, 14]","[12.65, 10.8, 9.62, 9.0]",OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C17591,KEGG,"{u'e-': 174, u'H': 22, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1",2,"[20, 21, 22, 23]","[10.16, 9.29, 6.92]",COc1c(O)c2c(C[C@@H]3[NH+](C)CCc4cc(OC)c(O)c2c34)cc1,"[-1, 0, 1, 2]"
C17592,KEGG,"{u'e-': 184, u'H': 26, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3",2,"[24, 25, 26]","[10.02, 8.27]",COc1c(O)cc(CC2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1,"[-1, 0, 1]"
C17593,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17594,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17595,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17596,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17597,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17598,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 4, u'N': 2}","InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1",1,"[24, 25, 26, 27]","[11.19, 3.6, 0.72]",COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CC[C@@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41,"[0, 1, 2, 3]"
C17599,KEGG,"{u'e-': 152, u'H': 18, u'C': 13, u'O': 7}","InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1",2,"[16, 17, 18]","[13.2, 12.2]",COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-2, -1, 0]"
C17600,KEGG,"{u'e-': 312, u'H': 29, u'C': 27, u'O': 15}","InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1",6,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.92, 13.19, 12.49, 11.94, 8.64, 7.87, 6.37]",C[C@@H]1O[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17601,KEGG,"{u'e-': 44, u'H': 4, u'C': 4, u'O': 2}","InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2",1,"[3, 4]",[7.37],O=C1OCC=C1,"[-1, 0]"
C17602,KEGG,"{u'e-': 44, u'H': 4, u'C': 4, u'O': 2}","InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2",0,[4],[],O=C1CC=CO1,[0]
C17603,KEGG,"{u'e-': 140, u'H': 26, u'C': 15, u'O': 3}","InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1",1,"[25, 26]",[12.84],CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@@H]1O,"[-1, 0]"
C17604,KEGG,"{u'e-': 130, u'H': 24, u'C': 15, u'O': 2}","InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1",0,[24],[],CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(CO)C2=C1,[0]
C17605,KEGG,"{u'e-': 138, u'H': 24, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1",1,"[23, 24]",[13.53],CC(C)[C@@H]1C[C@H]2C(=CCC[C@]2(C)[C@H](O)[C@@H]1O)C=O,"[-1, 0]"
C17606,KEGG,"{u'e-': 140, u'H': 26, u'C': 15, u'O': 3}","InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1",1,"[25, 26]",[13.44],CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@@H](O)[C@@H]1O)/CO,"[-1, 0]"
C17607,KEGG,"{u'e-': 138, u'H': 24, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1",1,"[23, 24]",[13.44],CC(C)[C@@H]1CC/C(=C\CCC(=C)[C@@H](O)[C@@H]1O)/C=O,"[-1, 0]"
C17608,KEGG,"{u'e-': 140, u'H': 26, u'C': 15, u'O': 3}","InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1",1,"[25, 26]",[13.44],CC(C)[C@@H]1CC/C(=C/CCC(=C)[C@@H](O)[C@@H]1O)/CO,"[-1, 0]"
C17609,KEGG,"{u'e-': 128, u'H': 22, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3",1,"[21, 22]",[12.9],CC(=C)C1CCC2(C)CCC3OC1C2(O)C3=C,"[-1, 0]"
C17610,KEGG,"{u'e-': 140, u'H': 26, u'C': 15, u'O': 3}","InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1",0,[26],[],CC(C)(O)[C@@H]1CCC(=C)[C@@H](O)CCC(=C)[C@@H](O)C1,[0]
C17611,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3",0,[18],[],CC(=CC1C(CO)C1(C)C)C,[0]
C17612,KEGG,"{u'e-': 138, u'H': 24, u'C': 15, u'O': 3}","InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1",0,[24],[],CC1=CC[C@@H](CC1=O)[C@](C)(O)C/C=C/C(C)(C)O,[0]
C17614,KEGG,"{u'e-': 228, u'H': 34, u'C': 19, u'O': 10}","InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11+,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1",4,"[30, 31, 32, 33, 34]","[13.59, 13.07, 12.46, 11.93]",CCCCC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C,"[-4, -3, -2, -1, 0]"
C17615,KEGG,"{u'e-': 286, u'H': 44, u'C': 28, u'O': 6, u'N': 4}","InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)",6,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.04, 12.45, 10.96, 10.39, 9.54, 8.97, 6.01, 5.41]",Oc1c(O)cc(CCC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)CCc2cc(O)c(O)cc2)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17616,KEGG,"{u'e-': 286, u'H': 44, u'C': 28, u'O': 6, u'N': 4}","InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)",6,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.04, 12.44, 10.51, 9.88, 9.4, 8.91, 6.27, 4.14]",[NH3+]CCCN(CCCC[NH2+]CCCNC(=O)CCc1cc(O)c(O)cc1)C(=O)CCc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17617,KEGG,"{u'e-': 286, u'H': 44, u'C': 28, u'O': 6, u'N': 4}","InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2",6,"[38, 39, 40, 41, 42, 43, 44]","[13.04, 12.44, 10.19, 9.73, 9.33, 8.86]",[NH3+]CCCN(CCCCN(CCC[NH3+])C(=O)CCc1cc(O)c(O)cc1)C(=O)CCc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1, 2]"
C17618,KEGG,"{u'e-': 286, u'H': 44, u'C': 28, u'O': 6, u'N': 4}","InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)",6,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.04, 12.44, 10.62, 9.58, 9.04, 8.26, 6.25, 4.12]",[NH3+]CCC[NH2+]CCCCN(CCCNC(=O)CCc1cc(O)c(O)cc1)C(=O)CCc1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C17619,KEGG,"{u'e-': 158, u'C': 17, u'H': 19, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3",1,"[18, 19]",[7.31],CC([NH+](C)C)C(=O)N1c2ccccc2Sc2ccccc12,"[0, 1]"
C17620,KEGG,"{u'e-': 102, u'H': 18, u'C': 10, u'O': 3}","InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3",1,"[17, 18]",[13.61],CC1(C)OC2(C)C(O)CC1CC2O,"[-1, 0]"
C17621,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+",0,[18],[],C/C(=C\CC/C(=C/CO)/C)/CO,[0]
C17622,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+",0,[14],[],C/C(=C\C=O)/CC/C=C(\C)/C=O,[0]
C17623,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1",0,[16],[],C[C@H]1CCC(=C(C)C)C(=O)C1,[0]
C17624,KEGG,"{u'e-': 452, u'H': 38, u'C': 45, u'O': 18}","InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1",8,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.14, 12.66, 12.19, 10.18, 9.73, 9.39, 9.06, 8.64]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c13)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17625,KEGG,"{u'e-': 602, u'H': 50, u'C': 60, u'O': 24}","InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1",8,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[13.14, 12.66, 12.18, 10.07, 9.66, 9.34, 9.02, 8.61]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc(O)c3[C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c13)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17626,KEGG,"{u'e-': 752, u'H': 62, u'C': 75, u'O': 30}","InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1",8,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[12.96, 12.36, 10.2, 9.81, 9.53, 9.27, 8.99, 8.6]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc(O)c3[C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5c([C@@H]6[C@@H](O)[C@H](Oc7cc(O)cc(O)c67)c6cc(O)c(O)cc6)c(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c13)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17627,KEGG,{},,0,[0],[],,[0]
C17628,KEGG,{},,0,[0],[],,[0]
C17629,KEGG,"{u'e-': 600, u'H': 48, u'C': 60, u'O': 24}","InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1",8,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[12.59, 10.37, 9.99, 9.72, 9.49, 9.25, 8.98, 8.6]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc1c3[C@@H]3[C@@H](O)[C@](O1)(Oc1c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c31)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17631,KEGG,"{u'e-': 450, u'H': 36, u'C': 45, u'O': 18}","InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1",8,"[28, 29, 30, 31, 32, 33, 34, 35, 36]","[13.11, 12.63, 12.16, 10.11, 9.67, 9.34, 9.01, 8.6]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc1c3[C@@H]3[C@@H](O)[C@@](Oc4cc(O)cc(O)c34)(O1)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17632,KEGG,"{u'e-': 450, u'H': 36, u'C': 45, u'O': 18}","InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1",8,"[28, 29, 30, 31, 32, 33, 34, 35, 36]","[13.11, 12.63, 12.16, 10.11, 9.67, 9.34, 9.01, 8.6]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc1c3[C@@H]3[C@@H](O)[C@@](Oc4cc(O)cc(O)c34)(O1)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17633,KEGG,"{u'e-': 600, u'H': 48, u'C': 60, u'O': 24}","InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1",8,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[12.59, 10.37, 9.99, 9.72, 9.49, 9.25, 8.98, 8.6]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3c1c(O)cc1c3[C@@H]3[C@@H](O)[C@](O1)(Oc1c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4cc(O)c(O)cc4)c(O)cc(O)c31)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17634,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+",2,"[24, 25, 26]","[13.2, 12.2]",CC1CCC(/C(=C/OC2OC(CO)C(O)C(O)C2O)/C)C(=O)C1,"[-2, -1, 0]"
C17635,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3",1,"[25, 26]",[12.71],CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1,"[-1, 0]"
C17636,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+",2,"[24, 25, 26]","[13.2, 12.21]",CC1CCC(=C(C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1,"[-2, -1, 0]"
C17637,KEGG,"{u'e-': 178, u'H': 26, u'C': 16, u'O': 7}","InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,10,12-17,19-21H,2-7H2,1H3",2,"[24, 25, 26]","[13.2, 12.21]",CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1,"[-2, -1, 0]"
C17638,KEGG,"{u'e-': 188, u'H': 28, u'C': 16, u'O': 8}","InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3",3,"[25, 26, 27, 28]","[13.83, 13.12, 12.2]",CC1CCC(C(=O)C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O,"[-3, -2, -1, 0]"
C17639,KEGG,"{u'e-': 302, u'H': 26, u'C': 30, u'O': 12}","InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[12.97, 12.38, 11.09, 10.52, 9.88, 9.48, 9.13, 8.69]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)cc1)c(O)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17640,KEGG,"{u'e-': 302, u'H': 26, u'C': 30, u'O': 12}","InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[12.97, 12.38, 11.09, 10.51, 9.89, 9.49, 9.13, 8.7]",O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)cc1)c2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17641,KEGG,"{u'e-': 206, u'H': 30, u'C': 20, u'O': 7}","InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15?,16+,17-,18-,19?,20-/m0/s1",3,"[27, 28, 29, 30]","[13.47, 12.77, 11.33]",CC(C)[C@@]1(O)CC(=O)C2(C)CC3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C,"[-3, -2, -1, 0]"
C17642,KEGG,"{u'e-': 196, u'H': 28, u'C': 20, u'O': 6}","InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16?,17-,18-,19?,20-/m0/s1",3,"[25, 26, 27, 28]","[13.72, 12.83, 11.35]",CC(C)C1=CC(=O)C2(C)CC3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C,"[-3, -2, -1, 0]"
C17643,KEGG,"{u'e-': 204, u'H': 28, u'C': 20, u'O': 7}","InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16?,17-,18-,19?,20-/m0/s1",3,"[25, 26, 27, 28]","[13.72, 12.83, 11.35]",C[C@@H](CO)C1=CC(=O)C2(C)CC3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C,"[-3, -2, -1, 0]"
C17644,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17645,KEGG,"{u'e-': 206, u'H': 30, u'C': 20, u'O': 7}","InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1",3,"[27, 28, 29, 30]","[13.64, 12.99, 11.89]",CC(CO)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@]32[C@H](O)[C@@H](C)CC[C@]13O,"[-3, -2, -1, 0]"
C17646,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1",0,"[39, 40]",[4.65],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C,"[-1, 0]"
C17647,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1",1,"[38, 39, 40]","[13.62, 4.6]",C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C17649,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1",1,"[38, 39, 40]","[13.62, 4.6]",C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C17650,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17651,KEGG,"{u'e-': 232, u'H': 39, u'C': 24, u'O': 6}","InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[3.91],C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17652,KEGG,"{u'e-': 192, u'H': 32, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19?,20+/m0/s1",2,"[30, 31, 32]","[13.22, 11.54]",C[C@@H](CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C,"[-2, -1, 0]"
C17653,KEGG,"{u'e-': 200, u'H': 32, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10-,11-,12-,13+,14+,15+,16-,17+,18+,19-,20+/m0/s1",3,"[29, 30, 31, 32]","[13.98, 13.14, 11.54]",C[C@@H](CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C,"[-3, -2, -1, 0]"
C17654,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1",0,"[39, 40]",[4.02],C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17655,KEGG,"{u'e-': 200, u'H': 32, u'C': 20, u'O': 6}","InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9-,10?,11-,12-,13-,14-,15+,16+,17+,18+,19-,20+/m0/s1",2,"[30, 31, 32]","[13.15, 11.54]",C[C@@H](CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4O[C@@](O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C,"[-2, -1, 0]"
C17656,KEGG,"{u'e-': 192, u'H': 32, u'C': 20, u'O': 5}","InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16-,17-,18-,19?,20-/m1/s1",2,"[30, 31, 32]","[13.15, 11.54]",CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C,"[-2, -1, 0]"
C17657,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1",0,"[39, 40]",[4.08],C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17658,KEGG,"{u'e-': 208, u'H': 39, u'C': 24, u'O': 3}","InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[4.79],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17659,KEGG,"{u'e-': 214, u'H': 30, u'C': 20, u'O': 8}","InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15?,16?,17+,18+,19-,20-/m1/s1",5,"[25, 26, 27, 28, 29, 30]","[13.63, 12.57, 11.64, 10.62, 9.59]",CC(C)[C@]12CC3(O)[C@@]4(C)[C@@H]1[C@]1(O)O[C@](O)([C@]5(O)[C@H](C)CCC45O)[C@@]3(O)[C@]1(C)O2,"[-5, -4, -3, -2, -1, 0]"
C17660,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17661,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17662,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17663,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3",0,[14],[],CC(=O)OCCCc1ccccc1,[0]
C17664,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",0,"[39, 40]",[4.6],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17665,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3",0,[14],[],CC(COC(=O)C)c1ccccc1,[0]
C17666,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3",0,[14],[],CCC(OC(=O)C)c1ccccc1,[0]
C17667,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1",0,"[39, 40]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17668,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-,24+/m0/s1",0,"[39, 40]",[4.44],C[C@H]([C@@H](O)CC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C17669,KEGG,"{u'e-': 188, u'H': 18, u'C': 19, u'O': 7}","InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3",1,"[17, 18]",[8.29],COc1c(OC)c(OC)c2C(=O)c3c(cc(C)c(O)c3OC)C(=O)c2c1,"[-1, 0]"
C17670,KEGG,"{u'e-': 172, u'H': 14, u'C': 17, u'O': 7}","InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3",3,"[11, 12, 13, 14]","[9.52, 8.42, 7.75]",COc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3,"[-3, -2, -1, 0]"
C17671,KEGG,"{u'e-': 134, u'H': 9, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3",2,"[7, 8, 9, 10]","[10.09, 8.64, 6.83]",Cc1cc(O)c2c(o1)cc1cc([O-])cc(O)c1c2=O,"[-3, -2, -1, 0]"
C17672,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3",2,"[12, 13, 14]","[9.36, 8.15]",COc1cc(O)c2c(O)c(C(=O)C)c(C)cc2c1,"[-2, -1, 0]"
C17673,KEGG,"{u'e-': 142, u'H': 12, u'C': 15, u'O': 5}","InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3",2,"[10, 11, 12]","[9.66, 8.45]",COc1cc(O)c2c(O)c3c(=O)oc(C)cc3cc2c1,"[-2, -1, 0]"
C17674,KEGG,"{u'e-': 486, u'H': 52, u'C': 39, u'O': 25}","InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35?,36-,37-,38-,39?/m1/s1",6,"[46, 47, 48, 49, 50, 51, 52, 53]","[13.92, 13.5, 12.83, 12.45, 12.11, 11.69, 6.79]",COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)C(OC4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(O)cc(C)oc3cc2c1,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C17675,KEGG,"{u'e-': 236, u'H': 22, u'C': 21, u'O': 11}","InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.3, 12.69, 12.08, 9.48, 7.97]",OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3c2C(=O)C[C@H](O3)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17676,KEGG,"{u'e-': 134, u'H': 28, u'C': 15, u'O': 2}","InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1",0,[28],[],CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1,[0]
C17678,KEGG,"{u'e-': 330, u'H': 36, u'C': 29, u'O': 15}","InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.6, 13.17, 12.81, 12.45, 11.97, 9.64, 9.01]",CC1OC(OC2C(OCCc3cc(O)c(O)cc3)OC(CO)C(O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17679,KEGG,"{u'e-': 416, u'H': 46, u'C': 35, u'O': 20}","InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+",7,"[39, 40, 41, 42, 43, 44, 45, 46]","[13.7, 13.1, 12.68, 12.3, 11.85, 9.64, 9.01]",CC1OC(OC2C(OCCc3cc(O)c(O)cc3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C17680,KEGG,"{u'e-': 502, u'H': 56, u'C': 41, u'O': 25}","InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+",8,"[48, 49, 50, 51, 52, 53, 54, 55, 56]","[13.98, 13.21, 12.81, 12.49, 12.17, 11.76, 9.64, 9.01]",CC1OC(OC2C(OCCc3cc(O)c(O)cc3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)C=Cc2cc(O)c(O)cc2)C(O)C(O)C1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17682,KEGG,"{u'e-': 394, u'H': 46, u'C': 42, u'O': 12}","InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3",1,"[45, 46]",[9.34],COc1cc(CC2COC(=O)C2Cc2cc(OC)c(Oc3c(OC)cc(CC4C(Cc5cc(OC)c(OC)cc5)COC4=O)cc3)cc2)cc(OC)c1O,"[-1, 0]"
C17683,KEGG,"{u'e-': 394, u'H': 46, u'C': 42, u'O': 12}","InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3",2,"[44, 45, 46]","[9.64, 9.04]",COc1cc(CC2C(Cc3cc(OC)c(cc3)c3c(OC)cc(CC4COC(=O)C4Cc4cc(OC)c(O)c(OC)c4)cc3)COC2=O)cc(OC)c1O,"[-2, -1, 0]"
C17684,KEGG,"{u'e-': 284, u'H': 32, u'C': 30, u'O': 9}","InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1",2,"[30, 31, 32]","[10.23, 9.63]",COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)cc2)cc2c1O[C@@H]([C@H]2CO)c1cc(OC)c(O)cc1,"[-2, -1, 0]"
C17685,KEGG,"{u'e-': 292, u'H': 34, u'C': 31, u'O': 9}","InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1",1,"[33, 34]",[9.91],COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(OC)cc3)COC2=O)cc2c1O[C@@H]([C@H]2CO)c1cc(OC)c(O)cc1,"[-1, 0]"
C17686,KEGG,"{u'e-': 294, u'H': 34, u'C': 30, u'O': 10}","InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1",3,"[31, 32, 33, 34]","[10.49, 10.0, 9.51]",COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)cc2)cc(C(CO)C(O)c2cc(OC)c(O)cc2)c1O,"[-3, -2, -1, 0]"
C17687,KEGG,"{u'e-': 216, u'H': 39, u'C': 24, u'O': 4}","InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[4.65],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17689,KEGG,"{u'e-': 606, u'C': 45, u'H': 70, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27?,28?,29?,30+,31-,34?,36-,37-,38?,42-,44+,45-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C17690,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3",1,"[13, 14]",[10.3],CC(O)CCc1ccc(O)cc1,"[-1, 0]"
C17691,KEGG,"{u'e-': 102, u'H': 12, u'C': 7, u'O': 6}","InChI=1/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7-/m1/s1",3,"[9, 10, 11, 12]","[13.46, 12.6, 8.71]",OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C17692,KEGG,"{u'e-': 142, u'H': 11, u'C': 7, u'O': 9, u'P': 1}","InChI=1/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1/f/h13-14H",3,"[8, 9, 10, 11, 12, 13]","[12.98, 12.3, 9.67, 6.62, 1.6]",O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP(=O)([O-])[O-])[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17693,KEGG,"{u'e-': 142, u'H': 11, u'C': 7, u'O': 9, u'P': 1}","InChI=1/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5+,6-,7+/m0/s1/f/h13-14H",3,"[8, 9, 10, 11, 12, 13]","[12.98, 12.3, 9.67, 6.62, 1.6]",O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP(=O)([O-])[O-])[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C17694,KEGG,"{u'e-': 102, u'H': 12, u'C': 7, u'O': 6}","InChI=1/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1",3,"[9, 10, 11, 12]","[13.46, 12.6, 8.71]",OC[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C17701,KEGG,"{u'e-': 244, u'H': 36, u'C': 17, u'O': 11, u'N': 3}","InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.69, 13.22, 12.79, 12.14, 9.65, 8.31, 7.69]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C17702,KEGG,"{u'e-': 260, u'H': 42, u'C': 19, u'O': 10, u'N': 4}","InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1",7,"[35, 36, 37, 38, 39, 40, 41, 42]","[13.4, 12.92, 12.42, 9.79, 9.14, 8.27, 7.68]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17703,KEGG,"{u'e-': 268, u'H': 44, u'C': 20, u'O': 10, u'N': 4}","InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1",7,"[37, 38, 39, 40, 41, 42, 43, 44]","[13.4, 12.92, 12.42, 9.79, 9.14, 8.27, 7.68]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17704,KEGG,"{u'e-': 260, u'H': 44, u'C': 19, u'O': 9, u'N': 5}","InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1",8,"[36, 37, 38, 39, 40, 41, 42, 43, 44]","[13.5, 13.0, 12.48, 9.83, 9.26, 8.75, 8.19, 7.64]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17705,KEGG,"{u'e-': 268, u'H': 46, u'C': 20, u'O': 9, u'N': 5}","InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.5, 13.0, 12.48, 9.86, 9.32, 8.85, 8.22, 7.66]",C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17706,KEGG,"{u'e-': 252, u'H': 46, u'C': 20, u'O': 7, u'N': 5}","InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.84, 13.16, 12.55, 10.14, 9.65, 9.22, 8.75, 7.83]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17707,KEGG,"{u'e-': 408, u'H': 60, u'C': 29, u'O': 18, u'N': 5}","InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1",8,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[13.92, 12.61, 12.02, 9.99, 9.24, 8.75, 8.32, 7.8]",[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17708,KEGG,"{u'e-': 220, u'H': 39, u'C': 17, u'O': 6, u'N': 5}","InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1",6,"[33, 34, 35, 36, 37, 38, 39]","[13.77, 13.16, 9.83, 9.09, 8.5, 7.93]",CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)C[NH3+],"[-2, -1, 0, 1, 2, 3, 4]"
C17709,KEGG,"{u'e-': 190, u'H': 36, u'C': 15, u'O': 5, u'N': 4}","InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.79, 13.17, 9.88, 9.27, 8.84, 8.36]",C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC,"[-2, -1, 0, 1, 2, 3, 4]"
C17710,KEGG,"{u'e-': 212, u'H': 39, u'C': 17, u'O': 5, u'N': 5}","InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1",5,"[34, 35, 36, 37, 38, 39]","[13.45, 9.95, 9.26, 8.76, 8.02]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1,"[-1, 0, 1, 2, 3, 4]"
C17711,KEGG,"{u'e-': 182, u'H': 36, u'C': 15, u'O': 4, u'N': 4}","InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1",5,"[31, 32, 33, 34, 35, 36]","[13.48, 10.07, 9.55, 9.14, 8.67]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1,"[-1, 0, 1, 2, 3, 4]"
C17712,KEGG,"{u'e-': 330, u'H': 50, u'C': 23, u'O': 14, u'N': 5}","InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",8,"[42, 43, 44, 45, 46, 47, 48, 49, 50]","[13.45, 12.9, 12.23, 9.94, 8.96, 8.44, 8.04, 7.59]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17713,KEGG,{},,0,[0],[],,[0]
C17714,KEGG,"{u'e-': 72, u'H': 13, u'C': 7, u'O': 2}","InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",0,"[13, 14]",[5.15],CCCCCCC(=O)[O-],"[-1, 0]"
C17715,KEGG,"{u'e-': 104, u'H': 21, u'C': 11, u'O': 2}","InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",0,"[21, 22]",[4.95],CCCCCCCCCCC(=O)[O-],"[-1, 0]"
C17716,KEGG,"{u'e-': 132, u'H': 22, u'C': 17, u'O': 1}","InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1",1,"[21, 22]",[13.29],O[C@H](C=C)C#CC#CC/C=C\CCCCCC=C,"[-1, 0]"
C17717,KEGG,"{u'e-': 74, u'H': 8, u'C': 11}","InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2",0,[8],[],C#CC#CCc1ccccc1,[0]
C17718,KEGG,"{u'e-': 132, u'C': 10, u'H': 10, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C10H10N3O3S.Na/c1-7-6-16-12-10(7)13-17(14,15)9-4-2-8(11)3-5-9;/h2-6H,11H2,1H3;/q-1;+1",0,"[10, 11, 12]","[6.08, 2.02]",Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1,"[-1, 0, 1]"
C17719,KEGG,"{u'e-': 218, u'H': 21, u'C': 10, u'O': 12, u'N': 6}",InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2,1,"[20, 21, 22]","[8.18, 4.25]",O=N(=O)OCCN(CCON(=O)=O)CC[NH+](CCON(=O)=O)CCON(=O)=O,"[0, 1, 2]"
C17720,KEGG,"{u'e-': 152, u'H': 16, u'C': 19, u'O': 1, u'N': 2}","InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)",0,"[16, 17, 18]","[5.03, 0.84]",O=C(Cc1ccc(cc1)c1ccccc1)Nc1ccccn1,"[0, 1, 2]"
C17721,KEGG,"{u'e-': 38, u'H': 6, u'C': 4, u'O': 1}","InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",0,[6],[],C=COC=C,[0]
C17722,KEGG,"{u'e-': 154, u'C': 11, u'H': 15, u'O': 3, u'N': 2, u'Br': 1}","InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)",0,"[15, 16]",[2.61],CC(C)C1(CC(=C)Br)C(=O)NC(=O)N(C)C1=O,"[0, 1]"
C17723,KEGG,"{u'e-': 128, u'H': 21, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3",1,"[20, 21, 22]","[9.67, 2.88]",CC(C)C[NH2+]CCOC(=O)c1cc(N)ccc1,"[0, 1, 2]"
C17724,KEGG,"{u'e-': 84, u'H': 11, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3",0,[11],[],CCN1C(=O)OC(C)(C)C1=O,[0]
C17725,KEGG,"{u'e-': 134, u'H': 18, u'C': 13, u'O': 3, u'N': 2}","InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)",0,"[18, 19, 20]","[2.94, 1.23]",CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1,"[0, 1, 2]"
C17726,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1",1,"[38, 39, 40]","[13.62, 4.6]",C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C17727,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1",1,"[38, 39, 40]","[13.62, 4.6]",C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-2, -1, 0]"
C17728,KEGG,"{u'e-': 226, u'H': 30, u'C': 24, u'O': 4, u'N': 3}","InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)",1,"[29, 30, 31]","[8.47, 2.69]",COc1ccc(cc1)C1(NC(=O)N(CC[NH+]2CCCCC2)C1=O)c1ccc(OC)cc1,"[0, 1, 2]"
C17729,KEGG,"{u'e-': 160, u'H': 18, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)",1,"[17, 18, 19, 20]","[7.71, 3.97, 2.79]",O=C(NC(Cc1ccccc1)c1ccccc1)c1cnccc1,"[-1, 0, 1, 2]"
C17730,KEGG,"{u'e-': 92, u'H': 15, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)",0,"[15, 16, 17]","[5.93, 3.35]",CCC1(CC)C(=O)CCNC1=O,"[0, 1, 2]"
C17731,KEGG,"{u'e-': 248, u'H': 21, u'C': 20, u'O': 7, u'N': 7}","InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-1/t12?,13-;/m0./s1",0,"[21, 22, 23, 24, 25]","[4.32, 3.62, 3.03, 1.04]",Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N2C=O)[nH]1,"[-2, -1, 0, 1, 2]"
C17732,KEGG,"{u'e-': 18, u'H': 2, u'O': 2}",InChI=1S/Mg.O2/c;1-2/q+2;-2,1,"[1, 2]",[11.52],OO,"[-1, 0]"
C17733,KEGG,"{u'e-': 256, u'H': 48, u'C': 28, u'O': 5}","InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1",1,"[47, 48]",[13.64],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C,"[-1, 0]"
C17734,KEGG,"{u'e-': 280, u'H': 47, u'C': 32, u'O': 5}","InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1",0,"[47, 48]",[4.44],CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(=O)[O-])C1(C)C,"[-1, 0]"
C17735,KEGG,"{u'e-': 256, u'H': 48, u'C': 28, u'O': 5}","InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1",1,"[47, 48]",[13.64],CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,"[-1, 0]"
C17737,KEGG,"{u'e-': 224, u'H': 39, u'C': 24, u'O': 5}","InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",0,"[39, 40]",[4.48],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"[-1, 0]"
C17740,KEGG,"{u'e-': 498, u'C': 32, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b8-5+/t21-,25-,26-,27?,31-/m1/s1",1,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[9.04, 6.12, 5.54, 4.89, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C17741,KEGG,"{u'e-': 514, u'C': 33, u'H': 42, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b6-4+/t22-,26-,27-,28?,32-/m1/s1",1,"[41, 42, 43, 44, 45, 46, 47, 48, 49]","[9.51, 6.12, 5.54, 4.89, 3.79, 3.12, 1.9, 0.82]",COc1c(O)ccc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)c1,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C17742,KEGG,"{u'e-': 178, u'H': 18, u'C': 20, u'O': 5}","InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13-",3,"[15, 16, 17, 18]","[9.99, 9.31, 8.73]",COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c1,"[-3, -2, -1, 0]"
C17743,KEGG,"{u'e-': 162, u'H': 16, u'C': 19, u'O': 4}","InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-",3,"[13, 14, 15, 16]","[9.7, 9.16, 8.64]",Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1,"[-3, -2, -1, 0]"
C17744,KEGG,"{u'e-': 140, u'H': 20, u'C': 16, u'O': 3}","InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12-",2,"[18, 19, 20]","[10.0, 8.91]",CCCCCC(=O)C=C(O)C=Cc1ccc(O)cc1,"[-2, -1, 0]"
C17745,KEGG,"{u'e-': 148, u'H': 20, u'C': 16, u'O': 4}","InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11-",3,"[17, 18, 19, 20]","[12.77, 9.79, 8.83]",CCCCCC(=O)C=C(O)C=Cc1cc(O)c(O)cc1,"[-3, -2, -1, 0]"
C17746,KEGG,"{u'e-': 156, u'H': 22, u'C': 17, u'O': 4}","InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12-",2,"[20, 21, 22]","[9.99, 9.03]",CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1,"[-2, -1, 0]"
C17747,KEGG,"{u'e-': 144, u'H': 24, u'C': 16, u'O': 3}","InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3",1,"[23, 24]",[9.51],CCCCCC(O)CC(=O)CCc1ccc(O)cc1,"[-1, 0]"
C17748,KEGG,"{u'e-': 152, u'H': 24, u'C': 16, u'O': 4}","InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3",2,"[22, 23, 24]","[12.74, 9.29]",CCCCCC(O)CC(=O)CCc1cc(O)c(O)cc1,"[-2, -1, 0]"
C17749,KEGG,"{u'e-': 280, u'H': 30, u'C': 27, u'O': 11}","InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1",4,"[26, 27, 28, 29, 30]","[13.2, 12.2, 9.83, 8.87]",COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,"[-4, -3, -2, -1, 0]"
C17750,KEGG,"{u'e-': 366, u'H': 40, u'C': 33, u'O': 16}","InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1",5,"[35, 36, 37, 38, 39, 40]","[13.47, 12.98, 12.42, 11.9, 8.9]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,"[-5, -4, -3, -2, -1, 0]"
C17751,KEGG,"{u'e-': 188, u'H': 18, u'C': 15, u'O': 9, u'N': 1}","InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/t7-,10+,11+,12-,13+,15+/m0/s1",3,"[15, 16, 17, 18, 19, 20]","[13.2, 12.2, 9.99, 4.55, 2.0]",OC[C@H]1O[C@@H](Oc2c(O)cc3N[C@@H](Cc3c2)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1]"
C17752,KEGG,"{u'e-': 280, u'H': 25, u'C': 21, u'O': 15, u'N': 1}","InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/t7-,10+,11+,12-,13-,14-,15+,16-,17?,20?,21+/m0/s1",4,"[21, 22, 23, 24, 25, 26, 27]","[13.45, 12.87, 12.16, 9.99, 3.46, 2.82]",OC[C@H]1O[C@@H](Oc2c(O)cc3N[C@@H](Cc3c2)C(=O)[O-])C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17753,KEGG,"{u'e-': 202, u'H': 15, u'C': 18, u'O': 8, u'N': 2}","InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1",1,"[14, 15, 16, 17, 18]","[8.37, 4.14, 3.45, 1.59]",[O-]C(=O)[C@H](CC1=CC(=O)C(=O)C=C1)[NH+]=CC=C1C[C@H]([NH2+]C(=C1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17754,KEGG,"{u'e-': 190, u'H': 19, u'C': 18, u'O': 6, u'N': 2}","InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1",2,"[17, 18, 19, 20, 21]","[11.81, 9.94, 4.3, 3.59]",COc1c(O)ccc(CC[NH+]=CC=C2C[C@H](NC(=C2)C(=O)[O-])C(=O)[O-])c1,"[-3, -2, -1, 0, 1]"
C17755,KEGG,"{u'e-': 80, u'H': 10, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2",1,"[9, 10]",[9.76],[NH3+]CCC1=CC(=O)C(=O)C=C1,"[0, 1]"
C17756,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2",2,"[7, 8, 9, 10]","[13.45, 9.95, 5.59]",Oc1c(O)cc2NCCc2c1,"[-2, -1, 0, 1]"
C17757,KEGG,"{u'e-': 180, u'H': 16, u'C': 17, u'O': 6, u'N': 2}","InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/p+1/t12-/m0/s1",2,"[14, 15, 16, 17, 18, 19]","[11.64, 8.3, 3.92, 3.23, 0.08]",Oc1c(O)cc2c(CC[N+]2=CC=C2C[C@H]([NH2+]C(=C2)C(=O)[O-])C(=O)[O-])c1,"[-2, -1, 0, 1, 2, 3]"
C17758,KEGG,"{u'e-': 120, u'H': 10, u'C': 9, u'O': 6, u'N': 1}","InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1",2,"[8, 9, 10, 11, 12]","[11.57, 9.26, 3.6, 1.75]",[NH3+][C@@H](C=C(CC=O)CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C17759,KEGG,"{u'e-': 188, u'H': 20, u'C': 16, u'O': 9}","InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1",3,"[17, 18, 19, 20]","[13.19, 12.2, 9.87]",COc1c(O)ccc(C=CC(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-3, -2, -1, 0]"
C17764,KEGG,"{u'e-': 266, u'H': 45, u'C': 30, u'O': 5}","InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1",0,"[45, 46]",[4.32],CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)([C@H](O)C[C@]3(C)CC[C@@]12C)C(=O)[O-],"[-1, 0]"
C17765,KEGG,"{u'e-': 202, u'H': 21, u'C': 22, u'O': 6}","InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3",1,"[20, 21, 22]","[8.65, 6.46]",COc1c(CC=C(C)C)c(OC)c(c(O)c1)c1coc2c(ccc([O-])c2)c1=O,"[-2, -1, 0]"
C17770,KEGG,"{u'e-': 208, u'H': 34, u'C': 21, u'O': 6}","InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1",2,"[32, 33, 34]","[13.43, 12.78]",C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]21O,"[-2, -1, 0]"
C17771,KEGG,"{u'e-': 174, u'H': 19, u'C': 14, u'O': 8, u'N': 1}","InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1",3,"[16, 17, 18, 19]","[13.38, 12.85, 12.14]",OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)C=CC2=CC#N)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C17772,KEGG,"{u'e-': 304, u'H': 28, u'C': 30, u'O': 12}","InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1",8,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[12.98, 12.39, 11.16, 10.62, 9.96, 9.56, 9.2, 8.75]",O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1cc(O)c(O)cc1)c1c(O)cc(O)c2c1O[C@@H]([C@@H](O)C2)c1cc(O)c(O)cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17773,KEGG,"{u'e-': 304, u'H': 28, u'C': 30, u'O': 12}","InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1",8,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[12.98, 12.39, 11.16, 10.62, 9.96, 9.56, 9.2, 8.75]",O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1cc(O)c(O)cc1)c1c(O)cc(O)c2c1O[C@H]([C@@H](O)C2)c1cc(O)c(O)cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17774,KEGG,"{u'e-': 304, u'H': 28, u'C': 30, u'O': 12}","InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1",8,"[20, 21, 22, 23, 24, 25, 26, 27, 28]","[12.98, 12.39, 11.04, 10.48, 9.75, 9.31, 8.86, 7.99]",O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1cc(O)c(O)cc1)c1c(O)c2c(O[C@@H]([C@@H](O)C2)c2cc(O)c(O)cc2)cc1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17775,KEGG,"{u'e-': 294, u'H': 26, u'C': 30, u'O': 11}","InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.0, 12.44, 11.69, 10.64, 9.97, 9.55, 9.18, 8.74]",O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)cc1)c1c(O[C@@H](Cc3c(O)cc(O)cc3O)[C@@H]1c1cc(O)c(O)cc1)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17776,KEGG,"{u'e-': 294, u'H': 26, u'C': 30, u'O': 11}","InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.0, 12.44, 11.69, 10.64, 9.97, 9.55, 9.18, 8.74]",O[C@H]1Cc2c(O[C@H]1c1cc(O)c(O)cc1)c1c(O[C@@H](Cc3c(O)cc(O)cc3O)[C@@H]1c1cc(O)c(O)cc1)cc2O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17777,KEGG,"{u'e-': 294, u'H': 26, u'C': 30, u'O': 11}","InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1",8,"[18, 19, 20, 21, 22, 23, 24, 25, 26]","[13.0, 12.44, 11.69, 10.64, 9.99, 9.56, 9.19, 8.74]",O[C@H]1Cc2c(O)c3c(O[C@H](Cc4c(O)cc(O)cc4O)[C@@H]3c3cc(O)c(O)cc3)cc2O[C@@H]1c1cc(O)c(O)cc1,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C17778,KEGG,"{u'e-': 220, u'H': 22, u'C': 21, u'O': 9}","InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.48, 12.6, 8.97, 8.31]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1c2c(c(O)ccc2)C(=O)c2c1cc(CO)cc2O,"[-4, -3, -2, -1, 0]"
C17779,KEGG,"{u'e-': 298, u'H': 32, u'C': 27, u'O': 13}","InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.69, 13.18, 12.65, 12.07, 8.97, 8.31]",C[C@@H]1O[C@@H](OCc2cc3c(c(O)c2)C(=O)c2c(cccc2O)[C@@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17780,KEGG,"{u'e-': 298, u'H': 32, u'C': 27, u'O': 13}","InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.69, 13.18, 12.65, 12.07, 8.97, 8.31]",C[C@@H]1O[C@@H](OCc2cc3c(c(O)c2)C(=O)c2c(cccc2O)[C@H]3[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17781,KEGG,"{u'e-': 284, u'H': 27, u'C': 28, u'O': 11}","InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1",2,"[25, 26, 27, 28]","[12.73, 9.4, 6.2]",CC(=O)Cc1cc(=O)c2c(o1)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1)c([O-])cc2C,"[-3, -2, -1, 0]"
C17782,KEGG,"{u'e-': 96, u'H': 14, u'C': 11, u'O': 2}","InChI=1S/C11H14O2/c1-4-5-9-6-10(12-2)8-11(7-9)13-3/h4,6-8H,1,5H2,2-3H3",0,[14],[],COc1cc(OC)cc(CC=C)c1,[0]
C17783,KEGG,"{u'e-': 94, u'H': 14, u'C': 12, u'O': 1}","InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3",0,[14],[],CC(O)CC#CCc1ccccc1,[0]
C17784,KEGG,"{u'e-': 164, u'H': 13, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3",2,"[11, 12, 13]","[8.68, 7.1]",COc1ccc(cc1)c1cc(O)c2c([O-])c(OC)c(=O)cc2o1,"[-3, -2, -1]"
C17785,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3",2,"[12, 13, 14]","[8.79, 7.87]",COc1c(OC)c(O)c2c(=O)cc(oc2c1)c1ccc(O)cc1,"[-2, -1, 0]"
C17786,KEGG,"{u'e-': 148, u'H': 9, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H",2,"[7, 8, 9, 10]","[9.59, 8.09, 6.5]",Oc1ccc(Oc2cc(O)c3c([O-])cc(=O)cc3o2)cc1,"[-3, -2, -1, 0]"
C17787,KEGG,"{u'e-': 188, u'H': 16, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3",3,"[13, 14, 15, 16]","[10.1, 8.71, 7.86]",COc1c(O)cc(O)c(c1)c1cc(=O)c2c(O)c(OC)c(OC)cc2o1,"[-3, -2, -1, 0]"
C17788,KEGG,"{u'e-': 180, u'H': 14, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3",4,"[10, 11, 12, 13, 14]","[12.82, 9.99, 8.54, 7.62]",COc1c(OC)c(O)c2c(=O)c(O)c(oc2c1)c1cc(O)c(O)cc1,"[-4, -3, -2, -1, 0]"
C17789,KEGG,"{u'e-': 170, u'H': 23, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+",1,"[22, 23, 24]","[9.12, 3.94]",CC(=CCc1c(O)c(C/C=C(\C)/CO)cc(C=CC(=O)[O-])c1)C,"[-2, -1, 0]"
C17790,KEGG,"{u'e-': 194, u'H': 24, u'C': 22, u'O': 4, u'N': 1}","InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1",0,[24],[],COc1ccc2c(C)c3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC,[1]
C17795,KEGG,"{u'e-': 170, u'H': 23, u'C': 19, u'O': 4}","InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5-",1,"[22, 23, 24]","[9.12, 3.94]",CC(=CCc1c(O)c(C/C=C(/C)\CO)cc(C=CC(=O)[O-])c1)C,"[-2, -1, 0]"
C17796,KEGG,"{u'e-': 74, u'H': 8, u'C': 11}","InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3",0,[8],[],CC#CC#Cc1ccccc1,[0]
C17803,KEGG,"{u'e-': 110, u'H': 18, u'C': 10, u'O': 4}","InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3",0,[18],[],COC(=O)CCCCCCC(=O)OC,[0]
C17808,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",2,"[20, 21, 22]","[10.1, 9.49]",COc1c(O)cc(cc1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(O)c(OC)cc1,"[-2, -1, 0]"
C17809,KEGG,"{u'e-': 220, u'H': 22, u'C': 21, u'O': 9}","InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1",3,"[19, 20, 21, 22]","[13.2, 12.2, 7.51]",Cc1cc2c(cc1C)c(=O)c1c(o2)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C17810,KEGG,"{u'e-': 148, u'H': 10, u'C': 15, u'O': 6}","InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2",3,"[7, 8, 9, 10]","[9.03, 8.1, 7.25]",OCc1cc2c(c(O)c1)C(=O)c1c(cc(O)cc1O)C2=O,"[-3, -2, -1, 0]"
C17811,KEGG,"{u'e-': 156, u'H': 12, u'C': 16, u'O': 6}","InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3",2,"[10, 11, 12]","[8.16, 7.25]",COc1cc(O)cc2c1C(=O)c1c(cc(CO)cc1O)C2=O,"[-2, -1, 0]"
C17812,KEGG,"{u'e-': 302, u'H': 36, u'C': 31, u'O': 10}","InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3",2,"[34, 35, 36]","[10.35, 9.71]",COc1cc(CC2C(Cc3cc(OC)c(OC)cc3)COC2=O)cc(C(CO)C(O)c2cc(OC)c(O)cc2)c1O,"[-2, -1, 0]"
C17813,KEGG,{},,0,[0],[],,[0]
C17814,KEGG,"{u'e-': 274, u'H': 34, u'C': 28, u'O': 9}","InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1",1,"[33, 34]",[13.67],COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)/C(=C\C)/C)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c21,"[-1, 0]"
C17821,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3",0,[16],[],COc1cc(OC)c(OC)cc1CC=C,[0]
C17822,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3",0,[14],[],COc1cc(C)cc(OC)c1OC,[0]
C17823,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1-4H3",0,[14],[],COc1cc(OC)c(OC)cc1C,[0]
C17824,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1",0,[14],[],CC1=C[C@@H](O)[C@H]2[C@@H](C1=O)C2(C)C,[0]
C17825,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1",1,"[13, 14]",[12.24],CC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@@H]12,"[-1, 0]"
C17826,KEGG,"{u'e-': 200, u'H': 26, u'C': 21, u'O': 6}","InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3",2,"[24, 25, 26]","[10.44, 9.78]",COc1c(O)ccc(CCC(O)CC(=O)CCc2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C17827,KEGG,"{u'e-': 158, u'H': 27, u'C': 18, u'O': 2, u'N': 1}","InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+",0,"[27, 28, 29]","[6.8, 4.76]",C/C=C/C=C/C=C\CCC=CC=CC(=O)NCC(C)(C)O,"[0, 1, 2]"
C17834,KEGG,"{u'e-': 320, u'H': 32, u'C': 28, u'O': 15}","InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",4,"[28, 29, 30, 31, 32, 33]","[13.28, 12.73, 12.1, 8.73, 6.93]",COc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)c2c(O)cc(oc2c1)c1ccc(O)cc1,"[-4, -3, -2, -1, 0, 1]"
C17840,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+",1,"[11, 12]",[9.51],COc1c(O)ccc(C=CC(=O)C)c1,"[-1, 0]"
C17843,KEGG,"{u'e-': 112, u'H': 7, u'C': 12, u'O': 4}","InChI=1S/C12H8O4/c1-6-4-8(13)11-10(16-6)5-9-7(12(11)14)2-3-15-9/h2-5,14H,1H3",0,"[7, 8]",[6.38],Cc1cc(=O)c2c(o1)cc1occc1c2[O-],"[-1, 0]"
C17846,KEGG,"{u'e-': 112, u'H': 16, u'C': 12, u'O': 3}","InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",0,[16],[],COc1cc(OC)c(OC)cc1/C=C/C,[0]
C17847,KEGG,"{u'e-': 224, u'H': 32, u'C': 24, u'O': 6}","InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1",0,[32],[],COc1cc(OC)c(OC)cc1[C@@H]1[C@H](C)[C@@H](C)[C@H]1c1cc(OC)c(OC)cc1OC,[0]
C17877,KEGG,"{u'e-': 240, u'C': 12, u'H': 26, u'O': 6, u'P': 2, u'S': 4}","InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3",0,[26],[],CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC,[0]
C17879,KEGG,"{u'e-': 138, u'H': 10, u'C': 15, u'O': 3, u'N': 2}","InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3",0,"[10, 11, 12]","[5.6, 1.6]",COc1c2[nH]ccc3c2n(c2ccccc32)c(=O)c1=O,"[0, 1, 2]"
C17881,KEGG,"{u'e-': 238, u'H': 46, u'C': 27, u'O': 3, u'N': 1}","InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1",1,"[45, 46]",[10.56],C[C@@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O,"[0, 1]"
C17883,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3",1,"[9, 10]",[10.03],COc1c(O)ccc(C=C)c1,"[-1, 0]"
C17890,KEGG,"{u'e-': 268, u'H': 47, u'C': 30, u'O': 5}","InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1",1,"[46, 47, 48]","[13.57, 4.64]",C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)[O-],"[-2, -1, 0]"
C17891,KEGG,"{u'e-': 236, u'H': 42, u'C': 27, u'O': 4}","InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1",0,[42],[],C[C@@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C17898,KEGG,"{u'e-': 180, u'H': 21, u'C': 20, u'O': 4, u'N': 1}","InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3",0,"[21, 22]",[5.48],COc1c(OC)cc2C3Cc4c(CN3CCc2c1)c1c(OCO1)cc4,"[0, 1]"
C17899,KEGG,"{u'e-': 176, u'H': 24, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13+,19-/m1/s1",2,"[22, 23, 24]","[9.81, 8.32]",COC1=C[C@@]23CC[NH+](C)[C@@H](Cc4c2c(O)c(OC)cc4)[C@H]3CC1=O,"[-1, 0, 1]"
C17900,KEGG,"{u'e-': 80, u'H': 7, u'C': 8, u'O': 3}","InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1",0,"[7, 8]",[6.18],O[C@H]1C[C-]2OC(=O)C=C2C=C1,"[-1, 0]"
C17901,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1",0,[50],[],CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C,[0]
C17902,KEGG,"{u'e-': 102, u'H': 13, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1",0,[13],[],C[C@H]1[C@H](OC(=O)N1C)c1ccccc1,[0]
C17903,KEGG,"{u'e-': 98, u'H': 18, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1",2,"[16, 17, 18]","[13.88, 8.86]",C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C,"[-1, 0, 1]"
C17904,KEGG,"{u'e-': 114, u'H': 14, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7-,9-/m0/s1",1,"[13, 14, 15, 16]","[11.59, 4.48, 1.74]",CC(=C)[C@@H]1C[NH2+][C@@H]([C@H]1CC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C17912,KEGG,"{u'e-': 132, u'H': 18, u'C': 15, u'O': 3}","InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1",0,[18],[],O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C,[0]
C17913,KEGG,"{u'e-': 124, u'H': 18, u'C': 15, u'O': 2}","InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1",0,[18],[],CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C,[0]
C17914,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",0,[22],[],C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(=C)C,[0]
C17915,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1",0,[24],[],C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(=C)C,[0]
C17916,KEGG,"{u'e-': 100, u'H': 10, u'C': 11, u'O': 3}","InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3",0,[10],[],COC1=CC(=O)c2c1cc(OC)cc2,[0]
C17917,KEGG,"{u'e-': 124, u'H': 14, u'C': 13, u'O': 4}","InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3",1,"[13, 14]",[11.77],COC1=CC(O)(C(=O)C)c2c1cc(OC)cc2,"[-1, 0]"
C17918,KEGG,"{u'e-': 444, u'H': 44, u'C': 40, u'O': 20}","InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1",3,"[41, 42, 43, 44]","[13.2, 12.2, 10.11]",CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@@H]1OC(=O)c1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,"[-3, -2, -1, 0]"
C17919,KEGG,"{u'e-': 420, u'H': 42, u'C': 35, u'O': 21}","InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1",4,"[38, 39, 40, 41, 42]","[13.53, 12.98, 12.17, 10.11]",CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)c1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,"[-4, -3, -2, -1, 0]"
C17920,KEGG,"{u'e-': 168, u'H': 31, u'C': 20, u'O': 2}","InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1",0,"[31, 32]",[4.62],CC(C)[C@@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)[O-],"[-1, 0]"
C17921,KEGG,"{u'e-': 502, u'H': 72, u'C': 45, u'O': 20}","InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3",6,"[66, 67, 68, 69, 70, 71, 72]","[13.85, 13.43, 13.07, 12.71, 12.32, 11.85]",CC1C2C(OC31OCC(C)CC3O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17922,KEGG,"{u'e-': 416, u'H': 62, u'C': 39, u'O': 15}","InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3",5,"[57, 58, 59, 60, 61, 62]","[13.73, 13.34, 12.94, 12.43, 11.91]",CC1C2C(OC31OCC(C)CC3O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,"[-5, -4, -3, -2, -1, 0]"
C17925,KEGG,"{u'e-': 98, u'H': 14, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",3,"[11, 12, 13, 14]","[12.64, 9.63, 8.96]",CC([NH3+])C(O)c1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C17926,KEGG,"{u'e-': 58, u'H': 9, u'C': 6, u'N': 2}","InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",1,"[8, 9, 10]","[8.52, 2.62]",[NH3+]Cc1ccccn1,"[0, 1, 2]"
C17927,KEGG,"{u'e-': 68, u'H': 9, u'C': 5, u'S': 1, u'N': 2}","InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2",1,"[8, 9, 10]","[9.4, 2.91]",[NH3+]CCc1nccs1,"[0, 1, 2]"
C17928,KEGG,"{u'e-': 68, u'H': 13, u'C': 6, u'N': 3}","InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)",3,"[10, 11, 12, 13]","[13.95, 9.83, 7.61]",Cc1[nH+]c(CC[NH3+])c[nH]1,"[-1, 0, 1, 2]"
C17929,KEGG,"{u'e-': 68, u'H': 13, u'C': 6, u'N': 3}","InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)",1,"[12, 13, 14]","[9.86, 6.96]",Cc1c(CC[NH3+])[nH]c[nH+]1,"[1, 2, 3]"
C17930,KEGG,"{u'e-': 88, u'H': 17, u'C': 6, u'S': 1, u'N': 3}","InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)",2,"[15, 16, 17]","[10.6, 8.88]",C[NH+](C)CCCSC(=[NH2+])N,"[0, 1, 2]"
C17931,KEGG,"{u'e-': 90, u'H': 12, u'C': 6, u'S': 1, u'N': 4}","InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)",3,"[9, 10, 11, 12]","[13.53, 10.58, 7.32]",NC(=[NH2+])SCCc1c[nH]c[nH+]1,"[-1, 0, 1, 2]"
C17932,KEGG,"{u'e-': 90, u'H': 17, u'C': 9, u'N': 3}","InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)",3,"[14, 15, 16, 17]","[13.59, 10.36, 7.37]",C(C1CC[NH2+]CC1)c1c[nH]c[nH+]1,"[-1, 0, 1, 2]"
C17933,KEGG,"{u'e-': 158, u'H': 24, u'C': 15, u'S': 1, u'N': 4}","InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)",2,"[22, 23, 24, 25]","[13.41, 7.27, 1.43]",S=C(NC1CCCCC1)N1CCC(CC1)c1c[nH]cn1,"[-2, -1, 0, 1]"
C17934,KEGG,"{u'e-': 162, u'C': 14, u'Cl': 1, u'H': 19, u'N': 4, u'S': 1}","InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)",3,"[16, 17, 18, 19]","[13.61, 9.81, 7.38]",Clc1ccc(CNC(=[NH2+])SCCCc2c[nH]c[nH+]2)cc1,"[-1, 0, 1, 2]"
C17935,KEGG,"{u'e-': 166, u'C': 12, u'H': 16, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1",4,"[12, 13, 14, 15, 16, 17, 18]","[12.62, 9.75, 9.23, 8.72, 1.86, 1.26]",[NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C(=O)[O-])cc(O)c1O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C17936,KEGG,{},,0,[0],[],,[0]
C17937,KEGG,{},,0,[0],[],,[0]
C17938,KEGG,"{u'e-': 98, u'H': 4, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)",0,"[4, 5]",[3.66],[O-]C(=O)c1cc2=CC(=O)C(=O)C=c2[nH]1,"[-1, 0]"
C17939,KEGG,"{u'e-': 190, u'H': 16, u'C': 20, u'O': 5, u'N': 2}","InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1",2,"[14, 15, 16, 17]","[11.71, 9.65, 3.17]",CC[C@@]1(O)C(=O)OCc2c1cc1n(Cc3cc4cc(O)ccc4nc13)c2=O,"[-2, -1, 0, 1]"
C17940,KEGG,"{u'e-': 240, u'C': 16, u'H': 31, u'O': 7, u'N': 6, u'P': 1}","InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/t10-,11-,12?/m0/s1",3,"[28, 29, 30, 31, 32, 33, 34, 35]","[11.92, 9.67, 8.32, 4.41, 3.78, 3.2, 1.73]",CC(C)C([NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C=CCP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17941,KEGG,"{u'e-': 94, u'H': 5, u'C': 4, u'O': 6, u'P': 1}","InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)",1,"[4, 5, 6, 7]","[8.44, 3.18, 1.78]",OP(=O)([O-])CCC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C17942,KEGG,"{u'e-': 104, u'C': 5, u'H': 11, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)",2,"[9, 10, 11, 12]","[8.66, 8.05, 1.81]",CC(=O)N(O)CCCP(=O)(O)[O-],"[-3, -2, -1, 0]"
C17943,KEGG,"{u'e-': 56, u'H': 1, u'C': 1, u'O': 4, u'P': 1}","InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)",0,"[1, 2, 3]","[6.04, 0.8]",[O-]P(=O)([O-])C=O,"[-2, -1, 0]"
C17944,KEGG,"{u'e-': 186, u'C': 11, u'H': 22, u'O': 6, u'N': 5, u'P': 1}","InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/t7-,8-/m0/s1",3,"[19, 20, 21, 22, 23, 24, 25]","[12.08, 8.97, 8.25, 4.03, 3.31, 1.73]",NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](C=CCP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17945,KEGG,"{u'e-': 222, u'C': 10, u'H': 12, u'O': 12, u'N': 3, u'P': 2}","InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1",1,"[11, 12, 13, 14, 15, 16, 17]","[12.57, 5.92, 3.8, 2.96, 2.35, 0.81]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(=O)[O-])[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C17946,KEGG,"{u'e-': 100, u'H': 2, u'C': 4, u'O': 7, u'P': 1}","InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)",0,"[2, 3, 4]","[3.98, 2.78]",[O-]C(=O)C(=O)CP(=O)([O-])C(=O)[O-],"[-3, -2, -1]"
C17947,KEGG,"{u'e-': 110, u'H': 6, u'C': 5, u'O': 7, u'P': 1}","InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)",1,"[5, 6, 7, 8, 9]","[13.96, 5.46, 3.57, 2.15]",OC(CC(=O)[O-])(CP(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C17948,KEGG,"{u'e-': 86, u'H': 5, u'C': 4, u'O': 5, u'P': 1}","InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)",0,"[5, 6, 7]","[3.4, 2.19]",[O-]C(=O)C(=O)CCP(=O)[O-],"[-2, -1, 0]"
C17949,KEGG,"{u'e-': 110, u'C': 6, u'H': 10, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t5-/m0/s1",0,"[10, 11, 12, 13, 14]","[6.21, 4.1, 2.3, 1.36]",CC(=O)N[C@@H](CCP(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17950,KEGG,"{u'e-': 186, u'C': 12, u'H': 20, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/t6-,7-,9-/m0/s1",0,"[20, 21, 22, 23, 24, 25, 26, 27]","[6.15, 4.69, 3.98, 3.39, 2.47, 1.9, 0.8]",C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(=O)[O-])NC(=O)C)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C17951,KEGG,"{u'e-': 194, u'C': 13, u'H': 22, u'O': 7, u'N': 3, u'P': 1}","InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/t7-,8-,10-/m0/s1",0,"[22, 23, 24, 25, 26, 27, 28, 29]","[6.19, 4.72, 4.0, 3.41, 2.43, 1.78, 0.83]",C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(=O)(C)[O-])NC(=O)C)C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5]"
C17952,KEGG,"{u'e-': 118, u'C': 7, u'H': 12, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1",0,"[12, 13, 14, 15, 16]","[6.27, 4.17, 2.13, 1.39]",CC(=O)N[C@@H](CCP(=O)(C)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C17953,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1",0,[24],[],C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,[0]
C17954,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1",0,[22],[],C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,[0]
C17955,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1",0,[24],[],C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3,[0]
C17956,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18+,19+,20+/m0/s1",0,"[29, 30]",[4.7],C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(CC[C@@H]21)C(=C)[C@@H]3O)C(=O)[O-],"[-1, 0]"
C17957,KEGG,"{u'e-': 188, u'H': 15, u'C': 18, u'O': 8}","InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3",3,"[12, 13, 14, 15]","[9.34, 8.56, 7.07]",COc1cc(cc(O)c1OC)c1coc2cc(=O)c(OC)c([O-])c2c1O,"[-4, -3, -2, -1]"
C17958,KEGG,"{u'e-': 202, u'H': 18, u'C': 20, u'O': 8}","InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3",0,[18],[],COc1cc(cc(OC)c1OC)c1coc2cc3c(OCO3)c(OC)c2c1=O,[0]
C17959,KEGG,"{u'e-': 672, u'H': 110, u'C': 67, u'O': 16, u'P': 2}","InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1",4,"[106, 107, 108, 109, 110, 111, 112]","[13.52, 13.02, 12.47, 11.95, 3.17, 1.73]",C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C17960,KEGG,"{u'e-': 248, u'C': 17, u'H': 33, u'O': 7, u'N': 6, u'P': 1}","InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/t10?,11-,12-,13?/m0/s1",3,"[30, 31, 32, 33, 34, 35, 36, 37]","[11.92, 9.66, 8.32, 4.43, 3.79, 3.21, 1.73]",CCC(C)C([NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C=CCP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17961,KEGG,"{u'e-': 248, u'C': 17, u'H': 33, u'O': 7, u'N': 6, u'P': 1}","InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/t11?,12-,13-/m0/s1",3,"[30, 31, 32, 33, 34, 35, 36, 37]","[11.94, 9.6, 8.32, 4.45, 3.83, 3.26, 1.73]",CC(C)CC([NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C=CCP(=O)(O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17962,KEGG,"{u'e-': 88, u'C': 4, u'H': 9, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1",1,"[8, 9, 10, 11]","[9.53, 2.77, 1.98]",[NH3+][C@@H](CCP(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C17963,KEGG,"{u'e-': 290, u'H': 33, u'C': 27, u'O': 11, u'N': 1}","InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1",2,"[31, 32, 33, 34, 35]","[13.2, 12.2, 5.56, 2.95]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3c2c1OC,"[-2, -1, 0, 1, 2]"
C17964,KEGG,"{u'e-': 104, u'H': 14, u'C': 10, u'O': 2, u'N': 2}","InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1",1,"[13, 14, 15]","[12.96, 6.76]",CC[C@H]1[C@@H](Cc2c[nH]cn2)COC1=O,"[-1, 0, 1]"
C17965,KEGG,"{u'e-': 80, u'H': 12, u'C': 10, u'O': 1}","InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+",0,[12],[],CCCC#CC#C/C=C/CO,[0]
C17966,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1",0,[50],[],C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C,[0]
C17967,KEGG,"{u'e-': 140, u'H': 17, u'C': 8, u'O': 6, u'N': 4}","InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/t1-,2-,3+,4+,5-,6-/m1/s1",4,"[13, 14, 15, 16, 17]","[13.51, 12.75, 11.88, 11.22]",NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(=O)N)[C@H]1O,"[-3, -2, -1, 0, 1]"
C17968,KEGG,"{u'e-': 202, u'H': 26, u'C': 14, u'O': 9, u'N': 3}","InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1",4,"[22, 23, 24, 25, 26, 27, 28]","[13.71, 13.0, 12.36, 8.96, 3.58, 2.28]",C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([NH3+])C[C@@H]1[NH+]=C(N)C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C17969,KEGG,"{u'e-': 332, u'H': 48, u'C': 25, u'O': 10, u'N': 8}","InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1",3,"[45, 46, 47, 48, 49, 50, 51, 52]","[11.29, 9.78, 7.75, 5.75, 4.47, 3.89, 2.74]",CC(C)C[C@H](NC(=O)N[C@@H](C[C@@H]1CNC(=[NH2+])N1)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@H]1O)C(=O)[O-],"[-1, 0, 1, 2, 3, 4, 5, 6]"
C17970,KEGG,"{u'e-': 186, u'H': 28, u'C': 15, u'O': 7, u'N': 2}","InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/t6-,8-,9+,10+,11+,12-,13-,14?,15+/m1/s1",4,"[24, 25, 26, 27, 28]","[13.29, 9.61, 8.97, 7.02]",C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)C(O[C@H](C)C=C3OC)O[C@@H]2[C@H]1O,"[-2, -1, 0, 1, 2]"
C17971,KEGG,"{u'e-': 182, u'H': 26, u'C': 12, u'O': 9, u'N': 2}","InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1",5,"[21, 22, 23, 24, 25, 26]","[13.43, 12.92, 12.39, 8.45, 7.85]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C17972,KEGG,"{u'e-': 190, u'H': 30, u'C': 13, u'O': 8, u'N': 3}","InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.67, 13.17, 12.65, 9.09, 8.49, 7.91]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C17973,KEGG,"{u'e-': 190, u'H': 32, u'C': 13, u'O': 7, u'N': 4}","InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1",7,"[25, 26, 27, 28, 29, 30, 31, 32]","[13.83, 13.3, 12.74, 9.27, 8.79, 8.37, 7.86]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17974,KEGG,"{u'e-': 198, u'H': 34, u'C': 14, u'O': 7, u'N': 4}","InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1",7,"[27, 28, 29, 30, 31, 32, 33, 34]","[13.83, 13.3, 12.73, 9.36, 8.87, 8.41, 7.88]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17975,KEGG,"{u'e-': 182, u'H': 34, u'C': 14, u'O': 5, u'N': 4}","InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1",6,"[28, 29, 30, 31, 32, 33, 34]","[13.67, 13.0, 9.87, 9.23, 8.77, 8.23]",C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4]"
C17976,KEGG,"{u'e-': 190, u'H': 36, u'C': 15, u'O': 5, u'N': 4}","InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.79, 13.17, 9.88, 9.27, 8.84, 8.36]",C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@H]1OC,"[-2, -1, 0, 1, 2, 3, 4]"
C17977,KEGG,"{u'e-': 190, u'H': 36, u'C': 15, u'O': 5, u'N': 4}","InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.79, 13.17, 9.88, 9.27, 8.84, 8.36]",C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC,"[-2, -1, 0, 1, 2, 3, 4]"
C17978,KEGG,"{u'e-': 190, u'H': 36, u'C': 15, u'O': 5, u'N': 4}","InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1",6,"[30, 31, 32, 33, 34, 35, 36]","[13.79, 13.17, 9.88, 9.27, 8.84, 8.36]",C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H]([NH3+])[C@H](O)[C@@H]1OC,"[-2, -1, 0, 1, 2, 3, 4]"
C17979,KEGG,"{u'e-': 234, u'H': 40, u'C': 18, u'O': 6, u'N': 6}","InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1",6,"[34, 35, 36, 37, 38, 39, 40]","[13.77, 13.16, 10.34, 9.69, 9.02, 8.34]",CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+],"[-2, -1, 0, 1, 2, 3, 4]"
C17980,KEGG,"{u'e-': 234, u'H': 40, u'C': 18, u'O': 6, u'N': 6}","InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1",6,"[34, 35, 36, 37, 38, 39, 40]","[13.77, 13.16, 10.34, 9.69, 9.02, 8.34]",CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+],"[-2, -1, 0, 1, 2, 3, 4]"
C17981,KEGG,"{u'e-': 174, u'H': 26, u'C': 12, u'O': 8, u'N': 2}","InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1",5,"[21, 22, 23, 24, 25, 26]","[13.85, 13.11, 12.54, 8.81, 8.02]",[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+],"[-3, -2, -1, 0, 1, 2]"
C17982,KEGG,"{u'e-': 182, u'H': 30, u'C': 13, u'O': 7, u'N': 3}","InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1",5,"[25, 26, 27, 28, 29, 30]","[13.47, 12.79, 9.53, 8.89, 8.05]",C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-2, -1, 0, 1, 2, 3]"
C17983,KEGG,"{u'e-': 182, u'H': 32, u'C': 13, u'O': 6, u'N': 4}","InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.5, 12.81, 9.6, 9.07, 8.61, 7.98]",C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4]"
C17984,KEGG,"{u'e-': 166, u'H': 32, u'C': 13, u'O': 4, u'N': 4}","InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1",5,"[27, 28, 29, 30, 31, 32]","[13.43, 9.86, 9.4, 9.02, 8.56]",C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O,"[-1, 0, 1, 2, 3, 4]"
C17985,KEGG,"{u'e-': 174, u'H': 34, u'C': 14, u'O': 4, u'N': 4}","InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1",5,"[29, 30, 31, 32, 33, 34]","[13.47, 9.91, 9.46, 9.08, 8.63]",C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@H]1OC,"[-1, 0, 1, 2, 3, 4]"
C17986,KEGG,"{u'e-': 174, u'H': 34, u'C': 14, u'O': 4, u'N': 4}","InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1",5,"[29, 30, 31, 32, 33, 34]","[13.47, 9.91, 9.46, 9.08, 8.63]",C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1OC,"[-1, 0, 1, 2, 3, 4]"
C17987,KEGG,"{u'e-': 226, u'H': 38, u'C': 18, u'O': 6, u'N': 5}","InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1",4,"[34, 35, 36, 37, 38, 39, 40]","[13.45, 9.94, 9.23, 8.68, 4.23, 2.41]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1,"[-1, 0, 1, 2, 3, 4, 5]"
C17988,KEGG,"{u'e-': 234, u'H': 39, u'C': 18, u'O': 6, u'N': 6}","InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1",4,"[35, 36, 37, 38, 39]","[13.44, 9.94, 9.23, 8.68]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC(=O)N)O1,"[-1, 0, 1, 2, 3]"
C17989,KEGG,"{u'e-': 226, u'H': 40, u'C': 18, u'O': 5, u'N': 6}","InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1",5,"[35, 36, 37, 38, 39, 40]","[13.45, 10.38, 9.79, 9.2, 8.67]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1,"[-1, 0, 1, 2, 3, 4]"
C17990,KEGG,"{u'e-': 182, u'H': 36, u'C': 15, u'O': 4, u'N': 4}","InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1",5,"[31, 32, 33, 34, 35, 36]","[13.48, 10.07, 9.55, 9.14, 8.67]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1,"[-1, 0, 1, 2, 3, 4]"
C17991,KEGG,"{u'e-': 212, u'H': 39, u'C': 17, u'O': 5, u'N': 5}","InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1",5,"[34, 35, 36, 37, 38, 39]","[13.45, 9.95, 9.26, 8.76, 8.02]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1,"[-1, 0, 1, 2, 3, 4]"
C17992,KEGG,"{u'e-': 226, u'H': 38, u'C': 18, u'O': 6, u'N': 5}","InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1",4,"[34, 35, 36, 37, 38, 39, 40]","[13.45, 9.94, 9.23, 8.68, 4.23, 2.41]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1,"[-1, 0, 1, 2, 3, 4, 5]"
C17993,KEGG,"{u'e-': 226, u'H': 40, u'C': 18, u'O': 5, u'N': 6}","InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1",5,"[35, 36, 37, 38, 39, 40]","[13.45, 10.38, 9.79, 9.2, 8.67]",C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1,"[-1, 0, 1, 2, 3, 4]"
C17994,KEGG,"{u'e-': 190, u'H': 38, u'C': 16, u'O': 4, u'N': 4}","InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1",5,"[33, 34, 35, 36, 37, 38]","[13.48, 10.12, 9.57, 9.15, 8.67]",CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1,"[-1, 0, 1, 2, 3, 4]"
C17995,KEGG,"{u'e-': 220, u'H': 41, u'C': 18, u'O': 5, u'N': 5}","InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1",5,"[36, 37, 38, 39, 40, 41]","[13.45, 10.01, 9.27, 8.76, 8.03]",CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1,"[-1, 0, 1, 2, 3, 4]"
C17996,KEGG,"{u'e-': 234, u'H': 40, u'C': 19, u'O': 6, u'N': 5}","InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1",4,"[36, 37, 38, 39, 40, 41, 42]","[13.45, 10.0, 9.24, 8.69, 4.23, 2.41]",CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1,"[-1, 0, 1, 2, 3, 4, 5]"
C17997,KEGG,"{u'e-': 298, u'H': 46, u'C': 21, u'O': 12, u'N': 5}","InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1",8,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[13.59, 13.01, 12.29, 9.68, 8.89, 8.47, 8.08, 7.54]",C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C17998,KEGG,"{u'e-': 290, u'H': 44, u'C': 21, u'O': 12, u'N': 4}","InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1",7,"[37, 38, 39, 40, 41, 42, 43, 44]","[13.46, 12.92, 12.16, 9.7, 8.99, 8.36, 7.64]",C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C17999,KEGG,"{u'e-': 260, u'H': 38, u'C': 18, u'O': 12, u'N': 3}","InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.6, 13.16, 12.74, 12.11, 9.65, 8.31, 7.69]",[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C18000,KEGG,"{u'e-': 282, u'H': 43, u'C': 19, u'O': 11, u'N': 6}","InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1",7,"[36, 37, 38, 39, 40, 41, 42, 43]","[12.78, 11.19, 9.79, 9.2, 8.72, 8.18, 7.64]",NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C18001,KEGG,"{u'e-': 274, u'H': 43, u'C': 19, u'O': 10, u'N': 6}","InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",7,"[36, 37, 38, 39, 40, 41, 42, 43]","[12.78, 11.19, 9.85, 9.34, 8.93, 8.47, 7.77]",NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C18002,KEGG,"{u'e-': 244, u'H': 36, u'C': 17, u'O': 11, u'N': 3}","InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1",7,"[29, 30, 31, 32, 33, 34, 35, 36]","[13.96, 13.45, 12.87, 12.17, 9.9, 8.38, 7.78]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C18003,KEGG,"{u'e-': 322, u'H': 50, u'C': 23, u'O': 13, u'N': 5}","InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",7,"[43, 44, 45, 46, 47, 48, 49, 50]","[13.03, 12.26, 9.95, 9.07, 8.61, 8.17, 7.69]",[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C18004,KEGG,"{u'e-': 284, u'C': 17, u'H': 37, u'O': 13, u'N': 4, u'P': 1}","InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1",6,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.91, 12.28, 9.93, 8.91, 8.28, 7.75, 6.23, 1.22]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C18005,KEGG,"{u'e-': 366, u'H': 51, u'C': 26, u'O': 15, u'N': 6}","InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1",4,"[47, 48, 49, 50, 51, 52, 53, 54, 55]","[9.81, 9.28, 8.72, 8.01, 6.18, 4.17, 3.32, 1.93]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O,"[-1, 0, 1, 2, 3, 4, 5, 6, 7]"
C18006,KEGG,{},,0,[0],[],,[0]
C18007,KEGG,{},,0,[0],[],,[0]
C18008,KEGG,{},,0,[0],[],,[0]
C18009,KEGG,{},,0,[0],[],,[0]
C18010,KEGG,"{u'e-': 508, u'C': 44, u'H': 62, u'O': 10, u'N': 10, u'S': 2}","InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1",0,"[62, 63, 64, 65, 66, 67, 68, 69, 70]","[5.21, 4.78, 4.45, 4.17, 3.89, 3.62, 3.31, 2.88]",CSCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C18011,KEGG,"{u'e-': 76, u'H': 12, u'C': 8, u'O': 2}","InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+",0,[12],[],C/C(=C\C=C\CC=O)/CO,[0]
C18012,KEGG,"{u'e-': 106, u'H': 5, u'C': 10, u'O': 5}","InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H",2,"[3, 4, 5, 6]","[9.38, 8.06, 4.98]",Oc1cc2c(c(O)c1)C(=O)C=C([O-])C2=O,"[-3, -2, -1, 0]"
C18013,KEGG,"{u'e-': 210, u'H': 8, u'C': 20, u'O': 10}","InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H",4,"[4, 5, 6, 7, 8, 9, 10]","[9.26, 8.63, 7.91, 7.32, 6.5, 4.0]",Oc1cc2c(c(O)c1)C(=O)[C-]([C-]1C(=O)C(=O)c3c(c(O)cc(O)c3)C1=O)C(=O)C2=O,"[-6, -5, -4, -3, -2, -1, 0]"
C18014,KEGG,"{u'e-': 210, u'H': 8, u'C': 20, u'O': 10}","InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H",4,"[4, 5, 6, 7, 8, 9, 10]","[9.36, 8.72, 7.91, 7.33, 5.26, 4.41]",Oc1cc2c(c(O)c1)C(=O)C(=C([O-])C2=O)c1c(O)cc(O)c2c1C(=O)C(=CC2=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C18015,KEGG,"{u'e-': 170, u'H': 26, u'C': 20, u'O': 3}","InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1",0,[26],[],C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CCC2=O)C=C,[0]
C18016,KEGG,"{u'e-': 172, u'H': 28, u'C': 20, u'O': 3}","InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1",0,[28],[],C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CC[C@@H]2O)C=C,[0]
C18017,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3",0,[18],[],CC1CCC(CC1O)C(=C)C,[0]
C18018,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3",0,[16],[],CC1CCC(CC1=O)C(=C)C,[0]
C18019,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3",1,"[15, 16]",[13.27],CC(=C)C1CCC(C)(O)C(=O)C1,"[-1, 0]"
C18020,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3",1,"[17, 18]",[13.73],CC(=C)C1CCC(C)(O)C(O)C1,"[-1, 0]"
C18021,KEGG,"{u'e-': 314, u'H': 35, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1",1,"[34, 35, 36, 37, 38]","[7.09, 4.66, 3.72, 2.6]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-2, -1, 0, 1, 2]"
C18022,KEGG,"{u'e-': 332, u'H': 38, u'C': 35, u'O': 7, u'N': 4}","InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17,21,23,30,36,38H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,21-,23?,30+/m0/s1",1,"[37, 38, 39, 40, 41, 42]","[10.36, 6.14, 3.96, 3.15, 2.19]",CCc1c([nH]c(C=O)c1C)C=c1[nH]c2=C(C3=[NH+]C(=CC4NC(=O)C(=C4C)C=C)[C@@H](C)[C@@H]3CCC(=O)[O-])C(=C(O)c2c1C)C(=O)OC,"[-1, 0, 1, 2, 3, 4]"
C18023,KEGG,"{u'e-': 180, u'H': 20, u'C': 20, u'O': 5}","InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1",3,"[17, 18, 19, 20]","[9.77, 9.17, 7.69]",CC(=CCc1c2O[C@@H](CC(=O)c2c(O)cc1O)c1ccc(O)cc1)C,"[-3, -2, -1, 0]"
C18024,KEGG,"{u'e-': 188, u'H': 20, u'C': 20, u'O': 6}","InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1",4,"[16, 17, 18, 19, 20]","[10.54, 9.55, 8.87, 7.67]",CC(=CCc1c2O[C@@H](CC(=O)c2c(O)cc1O)c1c(O)cc(O)cc1)C,"[-4, -3, -2, -1, 0]"
C18025,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1",0,[14],[],C[C@@H]1CCc2c(C1)occ2C,[0]
C18026,KEGG,"{u'e-': 460, u'C': 26, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,17-,18-,19?,23-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.59, 4.93, 4.1, 3.6, 3.05, 1.89, 0.82]",CCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C18027,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",0,[18],[],CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1,[0]
C18028,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1",2,"[8, 9, 10]","[13.13, 11.62]",C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O,"[-2, -1, 0]"
C18029,KEGG,"{u'e-': 276, u'C': 16, u'H': 22, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,14-/m1/s1",3,"[19, 20, 21, 22, 23, 24]","[13.95, 12.41, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-5, -4, -3, -2, -1, 0]"
C18030,KEGG,"{u'e-': 278, u'C': 16, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-,14-/m1/s1",3,"[23, 24, 25, 26, 27, 28]","[13.46, 9.66, 7.61, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H]([NH3+])[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18031,KEGG,"{u'e-': 294, u'C': 18, u'H': 30, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12+,13-,14-,15-,16-/m1/s1",3,"[27, 28, 29, 30, 31, 32]","[13.45, 9.1, 7.6, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@H]([C@@H]1O)[NH+](C)C)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18032,KEGG,"{u'e-': 268, u'C': 16, u'H': 22, u'O': 13, u'N': 2, u'P': 2}","InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1",2,"[20, 21, 22, 23, 24]","[13.99, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](CCC1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C18033,KEGG,"{u'e-': 270, u'C': 16, u'H': 26, u'O': 12, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/t9-,10+,11+,12-,13-,14-/m1/s1",3,"[23, 24, 25, 26, 27, 28]","[13.99, 9.78, 7.61, 3.18, 1.74]",C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18034,KEGG,"{u'e-': 286, u'C': 18, u'H': 30, u'O': 12, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/t11-,12+,13+,14-,15-,16-/m1/s1",3,"[27, 28, 29, 30, 31, 32]","[13.99, 9.27, 7.61, 3.18, 1.74]",C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18035,KEGG,"{u'e-': 284, u'C': 17, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10+,11-,12-,13-,17-/m1/s1",2,"[22, 23, 24, 25, 26]","[12.99, 7.62, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C18036,KEGG,"{u'e-': 126, u'H': 18, u'C': 14, u'O': 3}","InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1",1,"[17, 18]",[8.51],CC1(C)CCCC2=C1[C@H]1OC(=O)C(C=O)[C@H]1C2,"[-1, 0]"
C18037,KEGG,"{u'e-': 176, u'H': 22, u'C': 19, u'O': 5}","InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1",0,[22],[],CC1=C[C@H](O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O,[0]
C18038,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1",0,[32],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C18039,KEGG,"{u'e-': 194, u'H': 28, u'C': 21, u'O': 5}","InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15?,17-,18+,19-,20-,21+/m0/s1",2,"[26, 27, 28]","[13.87, 11.91]",C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(C(=O)CO)[C@]43C[C@H](O[C@@H]4O)[C@H]21,"[-2, -1, 0]"
C18040,KEGG,"{u'e-': 182, u'H': 32, u'C': 21, u'O': 3}","InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1",1,"[31, 32]",[13.86],C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,"[-1, 0]"
C18041,KEGG,"{u'e-': 176, u'H': 34, u'C': 21, u'O': 2}","InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1",0,[34],[],C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C18042,KEGG,"{u'e-': 178, u'H': 36, u'C': 21, u'O': 2}","InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1",0,[36],[],C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C18043,KEGG,"{u'e-': 256, u'H': 45, u'C': 27, u'S': 1, u'O': 4}","InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",0,[45],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],[-1]
C18044,KEGG,"{u'e-': 214, u'H': 31, u'C': 21, u'S': 1, u'O': 5}","InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1",0,[31],[],CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-],[-1]
C18045,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1",0,[28],[],C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C,[0]
C18046,KEGG,{},,0,[0],[],,[0]
C18047,KEGG,{},,0,[0],[],,[0]
C18048,KEGG,"{u'e-': 146, u'H': 15, u'C': 10, u'O': 6, u'N': 3}","InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1",0,"[15, 16, 17, 18, 19]","[5.83, 4.34, 3.6, 1.0]",NC(=O)NCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C18049,KEGG,{},,0,[0],[],,[0]
C18050,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1",4,"[17, 18, 19, 20, 21, 22, 23]","[13.56, 13.06, 12.4, 11.84, 6.25, 1.22]",OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C18051,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1",1,"[17, 18, 19, 20]","[7.42, 3.22, 1.78]",CC(=C[C@@H]1[C@@H](COP(=O)([O-])OP(=O)(O)[O-])C1(C)C)C,"[-3, -2, -1, 0]"
C18052,KEGG,"{u'e-': 165, u'H': 17, u'C': 10, u'O': 7, u'P': 2}","InChI=1S/C10H19O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5-6,10H,3,7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1",1,"[16, 17, 18, 19]","[7.42, 3.22, 1.78]",C[C](C)C=C[C@@H](COP(=O)([O-])OP(=O)(O)[O-])C(=C)C,"[-3, -2, -1, 0]"
C18053,KEGG,"{u'e-': 226, u'H': 28, u'C': 25, u'O': 6}","InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s1",4,"[24, 25, 26, 27, 28]","[10.59, 9.82, 8.97, 8.09]",CC(=CCC(Cc1c2O[C@@H](CC(=O)c2c(O)cc1O)c1c(O)cc(O)cc1)C(=C)C)C,"[-4, -3, -2, -1, 0]"
C18054,KEGG,"{u'e-': 118, u'H': 10, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1",1,"[9, 10, 11, 12]","[9.26, 3.85, 3.13]",[NH3+][C@@H]1[C@@H](OC(=C)C(=O)[O-])C=CC=C1C(=O)[O-],"[-2, -1, 0, 1]"
C18055,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5?,6?,7?,8-/m1/s1",1,"[13, 14, 15, 16, 17, 18]","[12.9, 6.32, 5.57, 1.59, 0.79]",CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C18056,KEGG,"{u'e-': 146, u'H': 20, u'C': 15, u'O': 2, u'N': 3}","InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m1/s1",1,"[19, 20, 21, 22]","[10.31, 4.24, 1.6]",C[NH2+]CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12,"[0, 1, 2, 3]"
C18058,KEGG,{},,0,[0],[],,[0]
C18059,KEGG,"{u'e-': 552, u'C': 52, u'H': 83, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1",1,"[82, 83, 84, 85, 86, 87]","[12.57, 5.92, 3.34, 2.54, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,"[-3, -2, -1, 0, 1, 2]"
C18060,KEGG,"{u'e-': 158, u'C': 8, u'H': 14, u'O': 9, u'N': 1, u'P': 1}","InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1",1,"[13, 14, 15, 16, 17, 18]","[12.9, 6.32, 5.57, 1.59, 0.79]",CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-],"[-3, -2, -1, 0, 1, 2]"
C18061,KEGG,{},,0,[0],[],,[0]
C18062,KEGG,"{u'e-': 188, u'H': 17, u'C': 14, u'O': 10, u'N': 1}","InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14+/m1/s1",4,"[13, 14, 15, 16, 17]","[13.2, 12.21, 9.63, 7.83]",OC[C@H]1O[C@@H](O[C@@H]2Oc3c(ccc(O)c3)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C18063,KEGG,"{u'e-': 306, u'H': 32, u'C': 34, u'O': 5, u'N': 4}","InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1",1,"[31, 32, 33, 34, 35, 36]","[11.81, 4.99, 4.46, 3.91, 3.33]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)[O-])C(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-3, -2, -1, 0, 1, 2]"
C18064,KEGG,"{u'e-': 284, u'H': 33, u'C': 33, u'O': 3, u'N': 4}","InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1",1,"[32, 33, 34, 35, 36]","[11.7, 4.96, 4.42, 3.78]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=CC(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-2, -1, 0, 1, 2]"
C18066,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3",0,[18],[],CC(C)C1CCC(C)CC(=O)O1,[0]
C18067,KEGG,"{u'e-': 104, u'H': 19, u'C': 10, u'O': 3}","InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)",0,"[19, 20]",[4.98],CC(C)C(O)CCC(C)CC(=O)[O-],"[-1, 0]"
C18068,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.94, 13.51, 13.04, 12.39, 11.84]",OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C18069,KEGG,"{u'e-': 310, u'H': 37, u'C': 34, u'O': 6, u'N': 3}","InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+",3,"[34, 35, 36, 37, 38, 39, 40, 41]","[9.96, 9.49, 9.01, 6.99, 6.44, 5.0, 4.41]",Oc1ccc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2ccc(O)cc2)C(=O)C=Cc2ccc(O)cc2)cc1,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C18070,KEGG,"{u'e-': 334, u'H': 37, u'C': 34, u'O': 9, u'N': 3}","InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+",6,"[31, 32, 33, 34, 35, 36, 37, 38, 39]","[13.15, 12.67, 12.19, 9.74, 9.26, 8.78, 6.29, 5.69]",Oc1c(O)cc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2cc(O)c(O)cc2)C(=O)C=Cc2cc(O)c(O)cc2)cc1,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C18071,KEGG,"{u'e-': 358, u'H': 43, u'C': 37, u'O': 9, u'N': 3}","InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+",3,"[40, 41, 42, 43, 44, 45, 46, 47]","[10.43, 9.95, 9.47, 6.85, 6.29, 4.85, 4.26]",COc1c(O)ccc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2cc(OC)c(O)cc2)C(=O)C=Cc2cc(OC)c(O)cc2)c1,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C18072,KEGG,"{u'e-': 382, u'H': 43, u'C': 37, u'O': 12, u'N': 3}","InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+",6,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[13.56, 13.08, 12.6, 9.94, 9.46, 8.99, 6.18, 5.58]",COc1cc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2cc(O)c(O)c(OC)c2)C(=O)C=Cc2cc(O)c(O)c(OC)c2)cc(O)c1O,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C18073,KEGG,"{u'e-': 390, u'H': 45, u'C': 38, u'O': 12, u'N': 3}","InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+",5,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[13.37, 12.76, 9.92, 9.44, 8.96, 6.56, 5.8, 4.42]",COc1cc(C=CC(=O)NCCCN(CCCCNC(=O)C=Cc2cc(OC)c(O)c(OC)c2)C(=O)C=Cc2cc(O)c(O)c(OC)c2)cc(O)c1O,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C18075,KEGG,"{u'e-': 166, u'H': 28, u'C': 19, u'O': 3}","InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1",0,[28],[],C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,[0]
C18076,KEGG,"{u'e-': 366, u'C': 20, u'H': 23, u'O': 15, u'N': 10, u'P': 2}","InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",1,"[22, 23, 24, 25, 26, 27, 28, 29, 30]","[12.59, 6.65, 6.18, 5.76, 5.16, 4.62, 1.93, 1.13]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O[C@@H]3[C@@H](COP(=O)([O-])[O-])O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C18077,KEGG,"{u'e-': 100, u'H': 7, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+",0,"[7, 8]",[3.55],[O-]C(=O)C=Cc1cc2c(OCO2)cc1,"[-1, 0]"
C18078,KEGG,"{u'e-': 98, u'H': 6, u'C': 10, u'O': 4}","InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2",0,[6],[],O=c1oc2cc3c(OCO3)cc2cc1,[0]
C18079,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",1,"[7, 8]",[9.84],COc1c(O)cc2ccc(=O)oc2c1,"[-1, 0]"
C18080,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3",1,"[13, 14]",[7.64],CC(=CCc1c(O)ccc2c1oc(=O)cc2)C,"[-1, 0]"
C18081,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'O': 4}","InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3",0,[8],[],COc1c2occc2c2oc(=O)ccc2c1,[0]
C18082,KEGG,"{u'e-': 112, u'H': 8, u'C': 12, u'O': 4}","InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3",0,[8],[],COc1c2ccc(=O)oc2c2ccoc2c1,[0]
C18083,KEGG,"{u'e-': 122, u'H': 14, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3",1,"[13, 14]",[7.64],CC(=CCc1cc2c(oc(=O)cc2)cc1O)C,"[-1, 0]"
C18084,KEGG,"{u'e-': 104, u'H': 5, u'C': 11, u'O': 4}","InChI=1S/C11H6O4/c12-8-5-9-7(3-4-14-9)11-6(8)1-2-10(13)15-11/h1-5,12H",0,"[5, 6]",[6.66],[O-]c1c2ccc(=O)oc2c2ccoc2c1,"[-1, 0]"
C18085,KEGG,"{u'e-': 104, u'H': 6, u'C': 11, u'O': 4}","InChI=1S/C11H6O4/c12-8-5-6-1-2-9(13)15-10(6)7-3-4-14-11(7)8/h1-5,12H",1,"[5, 6]",[7.36],Oc1c2occc2c2oc(=O)ccc2c1,"[-1, 0]"
C18086,KEGG,{},,0,[0],[],,[0]
C18087,KEGG,{},,0,[0],[],,[0]
C18088,KEGG,{},,0,[0],[],,[0]
C18089,KEGG,{},,0,[0],[],,[0]
C18090,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3",0,"[11, 12]",[2.89],CCOC(=O)c1cc(N)ccc1,"[0, 1]"
C18091,KEGG,"{u'e-': 40, u'H': 5, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1",1,"[4, 5]",[10.7],CCN(=O)=O,"[-1, 0]"
C18092,KEGG,"{u'e-': 278, u'C': 16, u'H': 26, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10-,11+,12+,13+,14-/m0/s1",3,"[23, 24, 25, 26, 27, 28]","[13.46, 9.66, 7.61, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@H]([NH3+])[C@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18093,KEGG,"{u'e-': 274, u'C': 12, u'I': 3, u'H': 12, u'O': 2, u'N': 2}","InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+",0,"[12, 13, 14]","[4.16, 1.99]",CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I,"[-1, 0, 1]"
C18094,KEGG,"{u'e-': 278, u'C': 14, u'H': 20, u'O': 16, u'N': 2, u'P': 2}","InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1",4,"[16, 17, 18, 19, 20, 21, 22]","[13.64, 12.71, 12.09, 7.59, 3.18, 1.73]",OC[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C18095,KEGG,"{u'e-': 418, u'H': 54, u'C': 38, u'O': 10, u'N': 8}","InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1",0,"[54, 55, 56, 57, 58, 59, 60, 61, 62]","[5.31, 4.89, 4.58, 4.3, 4.03, 3.75, 3.43, 3.0]",CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C18096,KEGG,"{u'e-': 136, u'H': 11, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6?/m1/s1",3,"[8, 9, 10, 11, 12, 13]","[13.99, 12.73, 10.28, 6.25, 1.22]",OCC1(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C18097,KEGG,"{u'e-': 410, u'H': 52, u'C': 37, u'O': 10, u'N': 8}","InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1",0,"[52, 53, 54, 55, 56, 57, 58, 59, 60]","[5.3, 4.87, 4.55, 4.27, 4.0, 3.72, 3.4, 2.96]",CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N,"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C18098,KEGG,"{u'e-': 334, u'H': 39, u'C': 35, u'O': 7, u'N': 4}","InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1",0,"[39, 40, 41, 42, 43, 44]","[6.86, 6.24, 4.25, 3.66, 2.95]",CCc1c(Cc2c(C)c3c([nH]2)C(=C2[NH+]=C(CC4NC(=O)C(=C4C)C=C)[C@@H](C)[C@@H]2CCC(=O)[O-])C(=C3[O-])C(=O)OC)[nH]c(C=O)c1C,"[-1, 0, 1, 2, 3, 4]"
C18099,KEGG,"{u'e-': 176, u'H': 3, u'C': 12, u'O': 2, u'Cl': 5}",InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H,0,[3],[],Clc1cc2c(Oc3c(O2)cc(Cl)c(Cl)c3Cl)cc1Cl,[0]
C18100,KEGG,"{u'e-': 192, u'H': 2, u'C': 12, u'O': 2, u'Cl': 6}",InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H,0,[2],[],Clc1cc2c(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O2)cc1Cl,[0]
C18101,KEGG,"{u'e-': 192, u'H': 2, u'C': 12, u'O': 2, u'Cl': 6}",InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H,0,[2],[],Clc1cc2c(Oc3c(O2)c(Cl)c(Cl)c(Cl)c3)c(Cl)c1Cl,[0]
C18102,KEGG,"{u'e-': 192, u'H': 2, u'C': 12, u'O': 2, u'Cl': 6}",InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H,0,[2],[],Clc1cc2c(Oc3c(O2)cc(Cl)c(Cl)c3Cl)c(Cl)c1Cl,[0]
C18103,KEGG,"{u'e-': 208, u'H': 1, u'C': 12, u'O': 2, u'Cl': 7}",InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H,0,[1],[],Clc1cc2c(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O2)c(Cl)c1Cl,[0]
C18104,KEGG,"{u'e-': 152, u'H': 4, u'C': 12, u'O': 1, u'Cl': 4}",InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H,0,[4],[],Clc1cc2c(cc1Cl)c1c(o2)cc(Cl)c(Cl)c1,[0]
C18105,KEGG,"{u'e-': 168, u'H': 3, u'C': 12, u'O': 1, u'Cl': 5}",InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H,0,[3],[],Clc1cc2c(cc1Cl)c1c(o2)cc(Cl)c(Cl)c1Cl,[0]
C18106,KEGG,"{u'e-': 168, u'H': 3, u'C': 12, u'O': 1, u'Cl': 5}",InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H,0,[3],[],Clc1cc2c(cc1Cl)c1c(o2)c(Cl)c(Cl)c(Cl)c1,[0]
C18107,KEGG,"{u'e-': 184, u'H': 2, u'C': 12, u'O': 1, u'Cl': 6}",InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H,0,[2],[],Clc1cc2c(cc1Cl)c1c(o2)c(Cl)c(Cl)c(Cl)c1Cl,[0]
C18108,KEGG,"{u'e-': 184, u'H': 2, u'C': 12, u'O': 1, u'Cl': 6}",InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H,0,[2],[],Clc1cc2c(c3c(o2)cc(Cl)c(Cl)c3Cl)c(Cl)c1Cl,[0]
C18109,KEGG,"{u'e-': 184, u'H': 2, u'C': 12, u'O': 1, u'Cl': 6}",InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H,0,[2],[],Clc1cc2c(c3c(o2)c(Cl)c(Cl)c(Cl)c3)c(Cl)c1Cl,[0]
C18110,KEGG,"{u'e-': 184, u'H': 2, u'C': 12, u'O': 1, u'Cl': 6}",InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H,0,[2],[],Clc1cc2c(oc3c2cc(Cl)c(Cl)c3Cl)c(Cl)c1Cl,[0]
C18111,KEGG,"{u'e-': 200, u'H': 1, u'C': 12, u'O': 1, u'Cl': 7}",InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H,0,[1],[],Clc1cc2c(oc3c2c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c1Cl,[0]
C18112,KEGG,"{u'e-': 200, u'H': 1, u'C': 12, u'O': 1, u'Cl': 7}",InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H,0,[1],[],Clc1cc2c(c3c(o2)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c1Cl,[0]
C18113,KEGG,"{u'e-': 216, u'C': 12, u'O': 1, u'Cl': 8}",InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15,0,[0],[],Clc1c(Cl)c(Cl)c(Cl)c2c1oc1c2c(Cl)c(Cl)c(Cl)c1Cl,[0]
C18114,KEGG,"{u'e-': 146, u'H': 6, u'C': 12, u'Cl': 4}",InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H,0,[6],[],Clc1ccc(cc1)c1cc(Cl)c(Cl)c(Cl)c1,[0]
C18115,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H,0,[4],[],Clc1cc(cc(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1,[0]
C18116,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H,0,[5],[],Clc1c(Cl)cc(cc1)c1c(Cl)c(Cl)c(Cl)cc1,[0]
C18117,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H,0,[5],[],Clc1ccc(cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C18118,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H,0,[5],[],Clc1cc(Cl)c(Cl)cc1c1cc(Cl)c(Cl)cc1,[0]
C18119,KEGG,"{u'e-': 162, u'H': 5, u'C': 12, u'Cl': 5}",InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H,0,[5],[],Clc1cc(Cl)c(cc1)c1cc(Cl)c(Cl)c(Cl)c1,[0]
C18120,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H,0,[4],[],Clc1c(Cl)cc(cc1)c1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C18121,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H,0,[4],[],Clc1cc(cc(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)cc1,[0]
C18122,KEGG,"{u'e-': 178, u'H': 4, u'C': 12, u'Cl': 6}",InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H,0,[4],[],Clc1cc(cc(Cl)c1Cl)c1cc(Cl)c(Cl)cc1Cl,[0]
C18123,KEGG,"{u'e-': 194, u'H': 3, u'C': 12, u'Cl': 7}",InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H,0,[3],[],Clc1cc(cc(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C18124,KEGG,"{u'e-': 190, u'H': 8, u'C': 12, u'O': 1, u'Cl': 6}","InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5?,6?,7?,10-,11-/m0/s1",0,[8],[],ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@H](C5OC45)C3[C@@]1(Cl)C2(Cl)Cl,[0]
C18125,KEGG,{},,0,[0],[],,[0]
C18126,KEGG,{},,0,[0],[],,[0]
C18127,KEGG,"{u'e-': 242, u'H': 31, u'C': 25, u'O': 6, u'N': 2}","InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1",3,"[28, 29, 30, 31, 32, 33]","[13.62, 10.28, 9.48, 5.31, 3.31]",COC(=O)C=CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(O[C@@H]1[C@@]25CC[NH+]3CC1CC1)c(O)cc4,"[-2, -1, 0, 1, 2, 3]"
C18128,KEGG,"{u'e-': 220, u'H': 27, u'C': 26, u'O': 3, u'N': 2}","InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1",3,"[24, 25, 26, 27]","[13.43, 10.13, 8.64]",Oc1c2O[C@H]3c4c(C[C@@]5(O)[C@H]6Cc(cc1)c2[C@@]35CC[NH+]6CC1CC1)c1ccccc1[nH]4,"[-2, -1, 0, 1]"
C18129,KEGG,{},,0,[0],[],,[0]
C18130,KEGG,"{u'e-': 352, u'H': 45, u'C': 40, u'O': 6, u'N': 3}","InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1",6,"[39, 40, 41, 42, 43, 44, 45]","[13.74, 13.13, 10.42, 9.84, 8.74, 8.15]",Oc1c2O[C@H]3c4c(C[C@@]5(O)[C@H]6Cc(cc1)c2[C@@]35CC[NH+]6CC1CC1)c1c([nH]4)[C@@H]2Oc3c(O)ccc4c3[C@]32CC[NH+](CC2CC2)[C@H](C4)[C@]3(O)C1,"[-4, -3, -2, -1, 0, 1, 2]"
C18131,KEGG,"{u'e-': 148, u'H': 21, u'C': 17, u'O': 3}","InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+",1,"[20, 21, 22]","[9.48, 4.35]",CC(=CCC/C(=C/Cc1c(O)ccc(c1)C(=O)[O-])/C)C,"[-2, -1, 0]"
C18132,KEGG,"{u'e-': 142, u'H': 22, u'C': 16, u'O': 3}","InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-",2,"[20, 21, 22]","[11.42, 9.53]",CC(=CCCC(=CCc1c(O)ccc(O)c1)CO)C,"[-2, -1, 0]"
C18133,KEGG,"{u'e-': 144, u'H': 16, u'C': 16, u'O': 4}","InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3",3,"[13, 14, 15, 16]","[13.24, 10.31, 8.52]",CC(=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O)C,"[-3, -2, -1, 0]"
C18134,KEGG,"{u'e-': 138, u'H': 18, u'C': 16, u'O': 3}","InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3",0,[18],[],CC(=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O)C,[0]
C18135,KEGG,"{u'e-': 140, u'H': 20, u'C': 16, u'O': 3}","InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3",2,"[18, 19, 20]","[11.25, 9.32]",CC(=CCCC1=CC(OC1)c1c(O)ccc(O)c1)C,"[-2, -1, 0]"
C18136,KEGG,"{u'e-': 422, u'C': 28, u'H': 51, u'O': 16, u'N': 9, u'P': 1}","InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1",4,"[47, 48, 49, 50, 51, 52, 53]","[9.86, 9.27, 8.29, 7.68, 4.99, 1.77]",C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-1, 0, 1, 2, 3, 4, 5]"
C18137,KEGG,"{u'e-': 294, u'H': 4, u'C': 12, u'O': 1, u'Br': 6}",InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H,0,[4],[],Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2)cc1Br,[0]
C18138,KEGG,"{u'e-': 294, u'H': 4, u'C': 12, u'O': 1, u'Br': 6}",InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H,0,[4],[],Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2)c(Br)c1,[0]
C18139,KEGG,"{u'e-': 328, u'H': 3, u'C': 12, u'O': 1, u'Br': 7}",InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H,0,[3],[],Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1,[0]
C18140,KEGG,"{u'e-': 328, u'H': 3, u'C': 12, u'O': 1, u'Br': 7}",InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H,0,[3],[],Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br,[0]
C18141,KEGG,"{u'e-': 122, u'H': 1, u'C': 6, u'Cl': 5}",InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,0,[1],[],Clc1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C18142,KEGG,"{u'e-': 242, u'C': 8, u'S': 1, u'O': 3, u'F': 17}","InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",0,[0],[],[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,[-1]
C18143,KEGG,"{u'e-': 242, u'C': 8, u'S': 1, u'O': 2, u'F': 18}","InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28",0,[0],[],FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F,[0]
C18144,KEGG,{},,0,[0],[],,[0]
C18145,KEGG,"{u'e-': 218, u'H': 5, u'C': 10, u'Cl': 9}","InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-",0,[5],[],ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(=C(Cl)[C@@]2(Cl)C1(Cl)Cl)Cl,[0]
C18146,KEGG,"{u'e-': 208, u'H': 4, u'C': 10, u'O': 1, u'Cl': 8}","InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1",0,[4],[],ClC1C2C(C3OC13Cl)[C@]1(Cl)C(=C(Cl)[C@@]2(Cl)C1(Cl)Cl)Cl,[0]
C18147,KEGG,"{u'e-': 220, u'C': 25, u'Cl': 1, u'H': 22, u'O': 3, u'N': 1}","InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1",1,"[21, 22]",[10.62],CC(C)[C@H](C(=O)O[C@H](C#N)c1cc(Oc2ccccc2)ccc1)c1ccc(Cl)cc1,"[-1, 0]"
C18148,KEGG,"{u'e-': 184, u'C': 8, u'Cl': 8}",InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12,0,[0],[],ClC(=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,[0]
C18149,KEGG,"{u'e-': 33, u'H': 9, u'C': 4}","InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;",0,[9],[],[CH2]CCC,[0]
C18150,KEGG,"{u'e-': 74, u'H': 14, u'C': 10}","InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3",0,[14],[],CCCCc1ccccc1,[0]
C18151,KEGG,"{u'e-': 480, u'H': 74, u'C': 55, u'O': 6, u'N': 4}","InChI=1S/C55H73N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1",0,"[74, 75, 76]","[6.92, 2.85]",CCC1=C(CO)C2=NC1=Cc1c(C)c3c([nH]1)C(=C(C(=O)OC)C3=O)C1=NC(=Cc3c(C)c(=CC)c(=C2)[nH]3)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C,"[0, 1, 2]"
C18152,KEGG,"{u'e-': 316, u'H': 37, u'C': 35, u'O': 5, u'N': 4}","InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t16?,17-,20?,21-,31+;/m0./s1",1,"[36, 37, 38, 39, 40, 41]","[13.58, 6.36, 5.31, 3.84, 1.15]",CCC1C(C)C2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=C1N2)c4C,"[-2, -1, 0, 1, 2, 3]"
C18153,KEGG,"{u'e-': 326, u'H': 41, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t14?,15-,18?,19?,20-,31+;/m0./s1",1,"[40, 41, 42, 43, 44, 45]","[13.69, 6.38, 5.42, 3.85, 1.23]",CCC1C(C)C2=Cc3c(C(C)O)c(C)c([nH]3)C=C3[NH+]=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=C1[NH2+]2)c4C,"[0, 1, 2, 3, 4, 5]"
C18154,KEGG,"{u'e-': 324, u'H': 37, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t15-,18?,20-,31+;/m0./s1",1,"[36, 37, 38, 39, 40, 41]","[13.37, 5.55, 4.5, 3.74, 1.06]",CCc1c2[nH]c(C=c3[nH]c(=CC4=NC(=C5C6=NC(=C2)C(=C6C(=C5C(=O)OC)O)C)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3C(C)O)c1C,"[-2, -1, 0, 1, 2, 3]"
C18155,KEGG,"{u'e-': 324, u'H': 39, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t14?,15-,19?,20-,31+;/m0./s1",1,"[38, 39, 40, 41, 42, 43]","[7.29, 5.27, 4.59, 3.84, 2.81]",CCC1C(C)C2=Cc3c(C(=O)C)c(C)c([nH]3)C=C3[NH+]=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=C(C(=O)OC)C(=O)c4c3[nH]c(C=C1[NH2+]2)c4C,"[0, 1, 2, 3, 4, 5]"
C18156,KEGG,"{u'e-': 322, u'H': 36, u'C': 35, u'O': 6, u'N': 4}","InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31H,9-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/b19-8-;/t14?,15-,20-,31+;/m0./s1",0,"[36, 37, 38, 39, 40, 41]","[6.71, 5.45, 5.01, 3.9, 2.77]",COC(=O)C1=C([O-])c2c3[nH]c(C=C4[NH2+]C(=C(C)C4=CC)C=C4[NH+]=C(C=C5NC(=C13)[C@@H](CCC(=O)[O-])[C@@H]5C)C(=C4C(=C)O)C)c2C,"[0, 1, 2, 3, 4, 5]"
C18157,KEGG,"{u'e-': 284, u'H': 33, u'C': 33, u'O': 3, u'N': 4}","InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H3,34,35,36,37,38,39,40);/q;+2/p-2/t17-,21-;/m0./s1",1,"[32, 33, 34, 35, 36]","[8.97, 6.17, 3.67, 0.48]",CCc1c(C)c2=CC3=NC(=C(C)C3=CC)C=C3N=C([C@@H](CCC(=O)[O-])[C@@H]3C)C3=CC(=O)c4c3[nH]c(C=c1[nH]2)c4C,"[-2, -1, 0, 1, 2]"
C18158,KEGG,"{u'e-': 136, u'H': 25, u'C': 15, u'O': 1, u'N': 2}","InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11?,12?,13-,14+/m0/s1",1,"[24, 25, 26]","[8.88, 0.21]",O=C1C2CC(C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12,"[0, 1, 2]"
C18159,KEGG,{},,0,[0],[],,[0]
C18160,KEGG,{},,0,[0],[],,[0]
C18161,KEGG,{},,0,[0],[],,[0]
C18162,KEGG,{},,0,[0],[],,[0]
C18163,KEGG,{},,0,[0],[],,[0]
C18164,KEGG,"{u'e-': 182, u'H': 22, u'C': 20, u'O': 5}","InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15+,16+,17+,18+,20+/m0/s1",3,"[19, 20, 21, 22]","[13.6, 12.13, 9.37]",CC1(C)[C@H]2C[C@@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3c(ccc(O)c3)[C@@H]12,"[-3, -2, -1, 0]"
C18165,KEGG,"{u'e-': 158, u'H': 18, u'C': 18, u'O': 4}","InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1",2,"[16, 17, 18]","[9.77, 9.16]",Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cc(O)ccc2)c1,"[-2, -1, 0]"
C18166,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1",2,"[20, 21, 22]","[10.4, 9.79]",OC[C@H](Cc1cc(O)ccc1)[C@H](CO)Cc1cc(O)ccc1,"[-2, -1, 0]"
C18167,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",2,"[24, 25, 26]","[10.57, 9.96]",COc1c(O)ccc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C18168,KEGG,{},,0,[0],[],,[0]
C18169,KEGG,{},,0,[0],[],,[0]
C18170,KEGG,"{u'e-': 62, u'H': 9, u'C': 5, u'O': 2, u'N': 1}","InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)",0,"[9, 10, 11]","[6.48, 4.62]",CC(=O)NCCC=O,"[0, 1, 2]"
C18171,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1",0,"[29, 30]",[4.65],CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C18172,KEGG,"{u'e-': 104, u'H': 21, u'C': 8, u'O': 2, u'N': 3}","InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)",3,"[18, 19, 20, 21, 22]","[10.88, 10.09, 7.87, 2.57]",[NH3+]CCCC[NH2+]CCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C18173,KEGG,"{u'e-': 182, u'H': 29, u'C': 20, u'O': 4}","InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1",0,"[29, 30]",[4.58],CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C18174,KEGG,"{u'e-': 96, u'H': 19, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)",3,"[16, 17, 18, 19, 20]","[10.83, 9.0, 7.35, 2.71]",[NH3+]CCC[NH2+]CCC([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C18175,KEGG,"{u'e-': 180, u'H': 27, u'C': 20, u'O': 4}","InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3+,8-6-,9-7+,13-10+,14-11+/t17-,18?,19?/m1/s1",0,"[27, 28]",[4.49],CC[C@@H](O)/C=C/C=C\C/C=C/C=C/C=C/C1OC1CCCC(=O)[O-],"[-1, 0]"
C18176,KEGG,"{u'e-': 190, u'H': 29, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1",1,"[28, 29, 30]","[11.71, 4.39]",CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO,"[-2, -1, 0]"
C18177,KEGG,"{u'e-': 174, u'H': 29, u'C': 20, u'O': 3}","InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1",0,"[29, 30]",[4.82],CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"[-1, 0]"
C18178,KEGG,"{u'e-': 204, u'H': 31, u'C': 22, u'O': 5}","InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1",1,"[30, 31, 32]","[13.63, 4.47]",CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)[O-],"[-2, -1, 0]"
C18179,KEGG,"{u'e-': 204, u'H': 31, u'C': 22, u'O': 5}","InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1",1,"[30, 31, 32]","[13.63, 4.64]",CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)[O-],"[-2, -1, 0]"
C18180,KEGG,"{u'e-': 224, u'C': 12, u'O': 2, u'Cl': 8}",InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10,0,[0],[],Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,[0]
C18181,KEGG,{},,0,[0],[],,[0]
C18182,KEGG,{},,0,[0],[],,[0]
C18183,KEGG,{},,0,[0],[],,[0]
C18184,KEGG,{},,0,[0],[],,[0]
C18185,KEGG,{},,0,[0],[],,[0]
C18186,KEGG,{},,0,[0],[],,[0]
C18187,KEGG,{},,0,[0],[],,[0]
C18188,KEGG,{},,0,[0],[],,[0]
C18189,KEGG,{},,0,[0],[],,[0]
C18190,KEGG,{},,0,[0],[],,[0]
C18191,KEGG,"{u'e-': 372, u'H': 63, u'C': 34, u'O': 13}","InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23-,24-,25-,27-,28-,29+,30+,31-,32?,33?,34-/m1/s1",4,"[59, 60, 61, 62, 63, 64]","[13.94, 13.26, 12.7, 12.09, 4.95]",CCCCCCCCC[C@H](CCCCCCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C18192,KEGG,"{u'e-': 222, u'H': 46, u'C': 28, u'O': 1}","InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",0,[46],[],CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C,[0]
C18193,KEGG,"{u'e-': 230, u'H': 48, u'C': 29, u'O': 1}","InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1",0,[48],[],CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCC[C@]12C)C(C)C,[0]
C18195,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+",0,[28],[],CC(=CC=O)/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C,[0]
C18196,KEGG,"{u'e-': 164, u'H': 28, u'C': 20, u'O': 2}","InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+",0,[28],[],CC(=CC=O)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C,[0]
C18197,KEGG,{},,0,[0],[],,[0]
C18198,KEGG,{},,0,[0],[],,[0]
C18199,KEGG,{},,0,[0],[],,[0]
C18200,KEGG,{},,0,[0],[],,[0]
C18201,KEGG,{},,0,[0],[],,[0]
C18202,KEGG,"{u'e-': 94, u'H': 17, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+",0,"[17, 18]",[5.19],CC(C)/C=C/CCCCC(=O)[O-],"[-1, 0]"
C18203,KEGG,"{u'e-': 260, u'H': 5, u'C': 12, u'O': 1, u'Br': 5}",InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,0,[5],[],Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2)cc1,[0]
C18204,KEGG,"{u'e-': 226, u'H': 6, u'C': 12, u'O': 1, u'Br': 4}",InChI=1S/C12H6Br4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H,0,[6],[],Brc1cc(Br)c(Oc2c(Br)ccc(Br)c2)cc1,[0]
C18205,KEGG,"{u'e-': 226, u'H': 6, u'C': 12, u'O': 1, u'Br': 4}",InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,0,[6],[],Brc1cc(Br)c(Oc2c(Br)cc(Br)cc2)cc1,[0]
C18206,KEGG,"{u'e-': 118, u'H': 23, u'C': 13, u'O': 2}","InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-",0,"[23, 24]",[5.03],CC(C)CCCCCCC/C=C\C(=O)[O-],"[-1, 0]"
C18208,KEGG,{},,0,[0],[],,[0]
C18209,KEGG,{},,0,[0],[],,[0]
C18210,KEGG,{},,0,[0],[],,[0]
C18211,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1",0,[32],[],CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(CC3=CC[C@@H]12)C=C,[0]
C18212,KEGG,"{u'e-': 296, u'C': 27, u'Cl': 1, u'H': 36, u'O': 4, u'N': 2, u'Br': 1}","InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/b9-6+,23-20+,24-19+/t21?,22-/m0/s1",1,"[35, 36, 37, 38]","[10.48, 6.38, 4.2]",CO/C(=C/C(=O)N1[C@@H](C)C=CC1=O)/CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#CBr,"[-1, 0, 1, 2]"
C18213,KEGG,"{u'e-': 262, u'C': 27, u'Cl': 1, u'H': 37, u'O': 4, u'N': 2}","InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1",1,"[36, 37, 38, 39]","[10.48, 6.38, 4.2]",CO/C(=C/C(=O)N1[C@@H](C)C=CC1=O)/CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#C,"[-1, 0, 1, 2]"
C18214,KEGG,"{u'e-': 264, u'C': 27, u'Cl': 1, u'H': 39, u'O': 4, u'N': 2}","InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1",1,"[38, 39, 40, 41]","[10.48, 6.38, 4.2]",CO/C(=C/C(=O)N1[C@@H](C)C=CC1=O)/CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC=C,"[-1, 0, 1, 2]"
C18215,KEGG,"{u'e-': 114, u'H': 12, u'C': 13, u'O': 3}","InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H",2,"[10, 11, 12]","[9.77, 9.17]",OC(c1ccc(O)cc1)c1ccc(O)cc1,"[-2, -1, 0]"
C18216,KEGG,"{u'e-': 120, u'H': 10, u'C': 13, u'O': 4}","InChI=1S/C13H10O4/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H",2,"[8, 9, 10]","[9.51, 8.41]",Oc1ccc(OC(=O)c2ccc(O)cc2)cc1,"[-2, -1, 0]"
C18217,KEGG,"{u'e-': 244, u'H': 39, u'C': 26, u'O': 6}","InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+",1,"[38, 39, 40]","[9.87, 4.95]",COc1c(O)ccc(C=CC(=O)OCCCCCCCCCCCCCCCC(=O)[O-])c1,"[-2, -1, 0]"
C18218,KEGG,"{u'e-': 152, u'H': 31, u'C': 16, u'O': 3}","InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",0,"[31, 32]",[4.95],OCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C18219,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1",0,[32],[],CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2,[0]
C18220,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1",0,[30],[],CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2,[0]
C18221,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1",0,[32],[],C[C@@]1(CC[C@H]2C(=CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1)C=C,[0]
C18222,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1",0,[30],[],C[C@@]1(CC[C@H]2C(=CC[C@H]3[C@@](C)(CCC[C@]23C)C=O)C1)C=C,[0]
C18223,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1",0,[32],[],CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@]32CC[C@@H]1C3,[0]
C18224,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C,[0]
C18225,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1",0,[32],[],CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CC3=CC[C@@H]12)C=C,[0]
C18226,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1",0,[32],[],C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C,[0]
C18227,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12,[0]
C18228,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1",0,[32],[],CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C=C)C=C3CC[C@H]12,[0]
C18229,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1",0,[32],[],CC(C)C1=C2CC[C@H](C)[C@@H]3CCC(=C3C[C@@]2(C)CC1)C,[0]
C18230,KEGG,"{u'e-': 204, u'H': 33, u'C': 23, u'O': 4}","InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1",0,"[33, 34]",[4.91],C[C@H](CC(=O)[O-])[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C,"[-1, 0]"
C18231,KEGG,"{u'e-': 238, u'H': 44, u'C': 27, u'O': 4}","InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1",1,"[43, 44]",[13.74],C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C,"[-1, 0]"
C18232,KEGG,"{u'e-': 74, u'H': 4, u'C': 5, u'O': 4, u'N': 1}","InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-",0,"[4, 5, 6]","[6.64, 2.77]",[O-]C(=O)C=CC(=O)NC=O,"[-1, 0, 1]"
C18233,KEGG,{},,0,[0],[],,[0]
C18234,KEGG,{},,0,[0],[],,[0]
C18235,KEGG,"{u'e-': 274, u'C': 18, u'H': 32, u'O': 13, u'N': 2, u'S': 1}","InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16?,18?/m0/s1",4,"[28, 29, 30, 31, 32, 33, 34]","[13.8, 13.26, 12.82, 12.29, 5.67, 3.41]",CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C18236,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'Cl': 4}",InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,0,[2],[],Clc1c(Cl)c(Cl)c(Cl)cc1,[0]
C18237,KEGG,{},,0,[0],[],,[0]
C18238,KEGG,"{u'e-': 124, u'H': 4, u'C': 6, u'O': 2, u'Cl': 4}","InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+",2,"[2, 3, 4]","[13.72, 12.29]",O[C@H]1[C@@H](O)C(=C(Cl)C(=C1Cl)Cl)Cl,"[-2, -1, 0]"
C18239,KEGG,"{u'e-': 188, u'C': 10, u'H': 13, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1",2,"[11, 12, 13, 14, 15]","[12.17, 10.26, 4.99, 1.86]",Nc1nc(=O)c2c(N[C@@H]3O[C@@H]4COP(=O)([O-])O[C@@H]4C(O)(O)[C@@H]3N2)[nH]1,"[-3, -2, -1, 0, 1]"
C18240,KEGG,"{u'e-': 122, u'H': 1, u'C': 6, u'O': 2, u'Cl': 4}",InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,1,"[0, 1, 2]","[9.51, 6.3]",Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1[O-],"[-2, -1, 0]"
C18241,KEGG,"{u'e-': 138, u'C': 6, u'O': 4, u'Cl': 4}","InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-",0,"[0, 1, 2]","[3.06, 2.34]",[O-]C(=O)/C(=C(/Cl)\C(=C(\Cl)/C(=O)[O-])\Cl)/Cl,"[-2, -1, 0]"
C18242,KEGG,"{u'e-': 120, u'C': 6, u'O': 4, u'Cl': 3}","InChI=1S/C6HCl3O4/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h(H,10,11)/b4-3+",0,"[0, 1]",[1.85],[O-]C(=O)/C(=C/1\OC(=O)C(=C1Cl)Cl)/Cl,"[-1, 0]"
C18243,KEGG,"{u'e-': 130, u'H': 1, u'C': 6, u'O': 5, u'Cl': 3}","InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-",1,"[0, 1, 2, 3]","[11.43, 2.99, 1.68]",[O-]C(=O)C(Cl)C(=O)C(=C(Cl)C(=O)[O-])Cl,"[-3, -2, -1, 0]"
C18244,KEGG,"{u'e-': 116, u'H': 4, u'C': 6, u'O': 5, u'Cl': 2}","InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)",1,"[3, 4, 5, 6]","[11.12, 3.79, 3.0]",[O-]C(=O)CC(Cl)C(=O)C(Cl)C(=O)[O-],"[-3, -2, -1, 0]"
C18245,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1",0,[26],[],C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O,[0]
C18246,KEGG,"{u'e-': 66, u'H': 3, u'C': 2, u'Cl': 3}","InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",0,[3],[],CC(Cl)(Cl)Cl,[0]
C18247,KEGG,"{u'e-': 50, u'H': 4, u'C': 2, u'Cl': 2}","InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",0,[4],[],CC(Cl)Cl,[0]
C18248,KEGG,"{u'e-': 34, u'H': 5, u'C': 2, u'Cl': 1}","InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",0,[5],[],CCCl,[0]
C18249,KEGG,"{u'e-': 124, u'H': 12, u'C': 16, u'O': 2}","InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16+",1,"[11, 12]",[13.12],O[C@H]1[C@@H](O)c2c3c(ccc4cccc1c34)ccc2,"[-1, 0]"
C18250,KEGG,"{u'e-': 122, u'H': 10, u'C': 16, u'O': 2}","InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H",2,"[8, 9, 10]","[12.1, 8.72]",Oc1c(O)c2cccc3ccc4cccc1c4c23,"[-2, -1, 0]"
C18251,KEGG,"{u'e-': 120, u'H': 8, u'C': 16, u'O': 2}",InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H,0,[8],[],O=c1c(=O)c2c3c(ccc4cccc1c34)ccc2,[0]
C18252,KEGG,"{u'e-': 138, u'H': 8, u'C': 16, u'O': 4}","InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)",0,"[8, 9, 10]","[3.86, 3.24]",[O-]C(=O)c1c2c(ccc3cccc(C(=O)[O-])c23)ccc1,"[-2, -1, 0]"
C18253,KEGG,"{u'e-': 116, u'H': 9, u'C': 15, u'O': 2}","InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)",0,"[9, 10]",[3.56],[O-]C(=O)c1c2c(ccc3ccccc23)ccc1,"[-1, 0]"
C18254,KEGG,"{u'e-': 114, u'H': 10, u'C': 16, u'O': 1}","InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H",0,[10],[],O1C2C1c1c3c(ccc4cccc2c34)ccc1,[0]
C18255,KEGG,"{u'e-': 124, u'H': 12, u'C': 16, u'O': 2}","InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1",1,"[11, 12]",[13.12],O[C@@H]1[C@@H](O)c2c3c(ccc4cccc1c34)ccc2,"[-1, 0]"
C18256,KEGG,"{u'e-': 134, u'H': 11, u'C': 15, u'O': 4}","InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/t12-,15-/m1/s1",1,"[10, 11, 12]","[12.26, 3.74]",O[C@@H]1C=Cc2c(c3ccccc3cc2)[C@@]1(O)C(=O)[O-],"[-2, -1, 0]"
C18257,KEGG,"{u'e-': 120, u'H': 8, u'C': 16, u'O': 2}",InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H,0,[8],[],O=C1C=Cc2c3c1ccc1C=CC(=O)c(cc2)c31,[0]
C18258,KEGG,"{u'e-': 120, u'H': 8, u'C': 16, u'O': 2}",InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,0,[8],[],O=C1C=Cc2c3c1ccc1C(=O)C=Cc(cc2)c31,[0]
C18259,KEGG,"{u'e-': 122, u'H': 12, u'C': 17, u'O': 1}","InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3",0,[12],[],COc1c2ccc3cccc4ccc(cc1)c2c34,[0]
C18260,KEGG,"{u'e-': 138, u'H': 14, u'C': 18, u'O': 2}","InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3",0,[14],[],COc1ccc2ccc3c(OC)ccc4ccc1c2c34,[0]
C18261,KEGG,"{u'e-': 130, u'H': 12, u'C': 17, u'O': 2}","InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3",1,"[11, 12]",[9.5],COc1ccc2ccc3c(O)ccc4ccc1c2c34,"[-1, 0]"
C18262,KEGG,"{u'e-': 130, u'H': 12, u'C': 17, u'O': 2}","InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3",0,[12],[],COc1c2ccc3=CC4OC4c4ccc(cc1)c2c34,[0]
C18263,KEGG,"{u'e-': 122, u'H': 10, u'C': 16, u'O': 2}","InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H",2,"[8, 9, 10]","[9.8, 9.19]",Oc1ccc2ccc3c(O)ccc4ccc1c2c34,"[-2, -1, 0]"
C18264,KEGG,"{u'e-': 122, u'H': 10, u'C': 16, u'O': 2}","InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H",2,"[8, 9, 10]","[9.8, 9.19]",Oc1ccc2ccc3ccc(O)c4ccc1c2c34,"[-2, -1, 0]"
C18265,KEGG,"{u'e-': 122, u'H': 10, u'C': 16, u'O': 2}","InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H",1,"[9, 10]",[9.12],Oc1c2ccc3=CC4OC4c4ccc(cc1)c2c34,"[-1, 0]"
C18266,KEGG,"{u'e-': 122, u'H': 10, u'C': 16, u'O': 2}","InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H",1,"[9, 10]",[9.11],Oc1c2ccc3c4c(=CC5OC35)ccc(cc1)c24,"[-1, 0]"
C18267,KEGG,"{u'e-': 114, u'H': 10, u'C': 16, u'O': 1}","InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H",0,[10],[],O1C2C=c3ccc4c5c(ccc(C12)c35)ccc4,[0]
C18268,KEGG,"{u'e-': 114, u'H': 10, u'C': 16, u'O': 1}","InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H",1,"[9, 10]",[9.61],Oc1cc2ccc3cccc4ccc(c1)c2c34,"[-1, 0]"
C18269,KEGG,"{u'e-': 154, u'H': 9, u'C': 16, u'S': 1, u'O': 4}","InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)",0,[9],[],[O-]S(=O)(=O)Oc1c2ccc3cccc4ccc(cc1)c2c34,[-1]
C18270,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1",1,"[13, 14]",[13.1],O[C@@H]1[C@H](O)c2c3c(ccc4c3c1cc1ccccc41)ccc2,"[-1, 0]"
C18271,KEGG,"{u'e-': 164, u'H': 11, u'C': 20, u'O': 4}","InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/b9-8-",1,"[10, 11, 12]","[8.52, 3.38]",Oc1cc2ccc3cccc4ccc(c1C=CC(=O)C(=O)[O-])c2c34,"[-2, -1, 0]"
C18272,KEGG,"{u'e-': 164, u'H': 11, u'C': 20, u'O': 4}","InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/b9-7-",1,"[10, 11, 12]","[8.37, 3.53]",Oc1c2ccc3cccc4ccc(cc1C=CC(=O)C(=O)[O-])c2c34,"[-2, -1, 0]"
C18273,KEGG,"{u'e-': 130, u'H': 11, u'C': 17, u'O': 2}","InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)",0,"[11, 12]",[4.46],[O-]C(=O)C1CC=c2ccc3c4c(ccc1c24)ccc3,"[-1, 0]"
C18274,KEGG,"{u'e-': 130, u'H': 11, u'C': 17, u'O': 2}","InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)",0,"[11, 12]",[4.49],[O-]C(=O)C1Cc2c3c(=C1)ccc1c3c(cc2)ccc1,"[-1, 0]"
C18275,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m0/s1",1,"[13, 14]",[13.15],O[C@H]1C=Cc2c3ccc4cccc5ccc(cc2[C@H]1O)c3c45,"[-1, 0]"
C18276,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1",1,"[13, 14]",[13.24],O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45,"[-1, 0]"
C18277,KEGG,"{u'e-': 164, u'H': 10, u'C': 20, u'O': 4}","InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)",0,"[10, 11, 12]","[3.82, 3.2]",[O-]C(=O)c1cc2ccccc2c2c1c1c(cccc1cc2)C(=O)[O-],"[-2, -1, 0]"
C18278,KEGG,"{u'e-': 148, u'H': 12, u'C': 20, u'O': 2}","InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H",2,"[10, 11, 12]","[12.4, 8.92]",Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45,"[-2, -1, 0]"
C18279,KEGG,"{u'e-': 148, u'H': 12, u'C': 20, u'O': 2}","InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H",2,"[10, 11, 12]","[12.08, 8.7]",Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23,"[-2, -1, 0]"
C18280,KEGG,"{u'e-': 148, u'H': 12, u'C': 20, u'O': 2}","InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H",2,"[10, 11, 12]","[12.01, 8.62]",Oc1c2cccc3ccc4cc5ccccc5c(c1O)c4c23,"[-2, -1, 0]"
C18281,KEGG,"{u'e-': 140, u'H': 10, u'C': 19, u'O': 2}",InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H,0,[10],[],O=c1oc2c3ccc4cccc5ccc(cc2cc1)c3c45,[0]
C18282,KEGG,"{u'e-': 142, u'H': 11, u'C': 19, u'O': 2}","InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)",0,"[11, 12]",[3.47],[O-]C(=O)c1cc2ccccc2c2c1c1ccccc1cc2,"[-1, 0]"
C18283,KEGG,"{u'e-': 142, u'H': 11, u'C': 19, u'O': 2}","InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)",0,"[11, 12]",[3.56],[O-]C(=O)c1c2c(ccc3c2ccc2ccccc32)ccc1,"[-1, 0]"
C18284,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1",1,"[13, 14]",[13.15],O[C@H]1[C@@H](O)c2c3c(ccc4cccc1c34)cc1ccccc21,"[-1, 0]"
C18285,KEGG,"{u'e-': 150, u'H': 14, u'C': 20, u'O': 2}","InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1",1,"[13, 14]",[13.15],O[C@H]1[C@H](O)c2c3c(ccc4cccc1c34)cc1ccccc21,"[-1, 0]"
C18286,KEGG,"{u'e-': 140, u'H': 12, u'C': 20, u'O': 1}","InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H",0,[12],[],O1C2C1c1c3c(ccc4cccc2c34)cc2ccccc12,[0]
C18287,KEGG,{},,0,[0],[],,[0]
C18288,KEGG,{},,0,[0],[],,[0]
C18289,KEGG,{},,0,[0],[],,[0]
C18290,KEGG,{},,0,[0],[],,[0]
C18291,KEGG,{},,0,[0],[],,[0]
C18292,KEGG,{},,0,[0],[],,[0]
C18293,KEGG,{},,0,[0],[],,[0]
C18294,KEGG,{},,0,[0],[],,[0]
C18295,KEGG,"{u'e-': 182, u'H': 13, u'C': 19, u'O': 6, u'N': 1}","InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)",5,"[8, 9, 10, 11, 12, 13, 14, 15]","[10.81, 10.08, 9.51, 8.84, 8.1, 6.93, 5.38]",NC(=O)c1c(O)c2c(O)c3c(O)c4c(O)cccc4cc3cc2cc1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C18296,KEGG,"{u'e-': 240, u'H': 22, u'C': 22, u'O': 9, u'N': 2}","InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1",4,"[18, 19, 20, 21, 22, 23, 24]","[13.81, 13.24, 11.35, 8.14, 6.75, 1.5]",CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(cccc4O)[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-4, -3, -2, -1, 0, 1, 2]"
C18297,KEGG,"{u'e-': 240, u'C': 22, u'Cl': 1, u'H': 20, u'O': 7, u'N': 2}","InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1",5,"[15, 16, 17, 18, 19, 20, 21]","[13.94, 11.45, 8.85, 7.9, 7.32, 1.46]",CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)[C-](C(=O)N)C1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C18298,KEGG,"{u'e-': 248, u'C': 22, u'Cl': 1, u'H': 21, u'O': 8, u'N': 2}","InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22]","[13.91, 13.22, 11.43, 7.79, 7.12, 1.33]",CN(C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(=O)N)C1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C18299,KEGG,"{u'e-': 224, u'C': 20, u'Cl': 1, u'H': 17, u'O': 7, u'N': 2}","InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1",5,"[12, 13, 14, 15, 16, 17, 18]","[13.82, 11.45, 9.01, 8.42, 7.55, 1.56]",Cc1c2C[C@H]3[C@H]([NH3+])C(=O)[C-](C(=O)N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12,"[-5, -4, -3, -2, -1, 0, 1]"
C18300,KEGG,"{u'e-': 82, u'H': 6, u'C': 7, u'Cl': 2}","InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3",0,[6],[],Cc1c(Cl)cc(Cl)cc1,[0]
C18301,KEGG,"{u'e-': 100, u'H': 8, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1",1,"[7, 8]",[12.64],CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O,"[-1, 0]"
C18302,KEGG,"{u'e-': 98, u'H': 6, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3",2,"[4, 5, 6]","[11.42, 7.74]",Cc1c(O)c(O)c(Cl)cc1Cl,"[-2, -1, 0]"
C18303,KEGG,"{u'e-': 114, u'H': 4, u'C': 7, u'O': 4, u'Cl': 2}","InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/b4-3+,5-2+",0,"[4, 5, 6]","[3.95, 3.13]",C/C(=C(\Cl)/C=C(/Cl)\C(=O)[O-])/C(=O)[O-],"[-2, -1, 0]"
C18304,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 4, u'Cl': 1}","InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/b5-3+",0,"[4, 5]",[2.82],C/C(=C/1\OC(=O)C(=C1)Cl)/C(=O)[O-],"[-1, 0]"
C18305,KEGG,"{u'e-': 106, u'H': 5, u'C': 7, u'O': 5, u'Cl': 1}","InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/b4-2+",0,"[5, 6, 7]","[3.69, 2.19]",CC(C(=O)[O-])C(=O)C=C(Cl)C(=O)[O-],"[-2, -1, 0]"
C18306,KEGG,"{u'e-': 90, u'H': 6, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-",0,"[6, 7, 8]","[3.96, 2.86]",CC(C(=O)[O-])C(=O)C=CC(=O)[O-],"[-2, -1, 0]"
C18307,KEGG,"{u'e-': 92, u'H': 8, u'C': 7, u'O': 5}","InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)",0,"[8, 9, 10]","[4.35, 3.6]",CC(C(=O)[O-])C(=O)CCC(=O)[O-],"[-2, -1, 0]"
C18308,KEGG,"{u'e-': 114, u'H': 5, u'C': 7, u'O': 4, u'Cl': 2}","InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)",1,"[4, 5, 6]","[13.71, 3.3]",CC1=C(Cl)C(OC1=O)C(Cl)C(=O)[O-],"[-2, -1, 0]"
C18309,KEGG,"{u'e-': 96, u'H': 4, u'C': 7, u'O': 4, u'Cl': 1}","InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/b4-2-",0,"[4, 5]",[2.91],CC1=C(Cl)/C(=C/C(=O)[O-])/OC1=O,"[-1, 0]"
C18310,KEGG,"{u'e-': 106, u'H': 5, u'C': 7, u'O': 5, u'Cl': 1}","InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/b6-3+",0,"[5, 6, 7]","[3.7, 2.49]",CC(=C(Cl)C(=O)CC(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C18311,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)",0,"[7, 8]",[3.96],CC1=C(CC(=O)[O-])OC(=O)C1,"[-1, 0]"
C18312,KEGG,"{u'e-': 92, u'H': 8, u'C': 7, u'O': 5}","InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)",0,"[8, 9, 10]","[4.37, 3.62]",CC(CC(=O)[O-])C(=O)CC(=O)[O-],"[-2, -1, 0]"
C18313,KEGG,{},,0,[0],[],,[0]
C18314,KEGG,"{u'e-': 104, u'H': 6, u'C': 8, u'O': 6}","InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/t4-,6-/m0/s1",1,"[5, 6, 7, 8]","[13.37, 4.2, 3.43]",O[C@H]1C=CC(=C([C@H]1O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C18315,KEGG,"{u'e-': 88, u'H': 7, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3",2,"[5, 6, 7]","[11.68, 7.3]",Cc1cc(O)c(O)cc1N(=O)=O,"[-2, -1, 0]"
C18316,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 3}","InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3",0,"[5, 6]",[6.12],CC1=CC(=O)C(=CC1=O)[O-],"[-1, 0]"
C18317,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'O': 3}","InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3",2,"[6, 7, 8]","[11.33, 9.71]",Cc1cc(O)c(O)cc1O,"[-2, -1, 0]"
C18318,KEGG,"{u'e-': 90, u'H': 7, u'C': 7, u'O': 5}","InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/b5-4+,6-2+",2,"[5, 6, 7, 8]","[12.13, 8.99, 3.48]",CC(C=O)C(=O)CC(=O)C(=O)[O-],"[-3, -2, -1, 0]"
C18319,KEGG,"{u'e-': 56, u'H': 9, u'C': 5, u'O': 2}","InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)",0,"[9, 10]",[4.97],CCC(C)C(=O)[O-],"[-1, 0]"
C18320,KEGG,"{u'e-': 80, u'H': 8, u'C': 7, u'O': 2, u'N': 2}","InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",0,"[8, 9]",[2.78],Cc1c(cc(N)cc1)N(=O)=O,"[0, 1]"
C18321,KEGG,"{u'e-': 470, u'H': 82, u'C': 50, u'O': 7, u'P': 2}","InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-",1,"[81, 82, 83, 84]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C18323,KEGG,"{u'e-': 458, u'C': 26, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20?,24-/m1/s1",0,"[35, 36, 37, 38, 39, 40, 41, 42, 43]","[6.13, 5.57, 4.9, 3.87, 3.34, 2.84, 1.87, 0.82]",CC(=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C18324,KEGG,"{u'e-': 460, u'C': 26, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,18-,19-,20?,24-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.59, 4.93, 4.1, 3.6, 3.05, 1.89, 0.82]",CC(CC(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C18325,KEGG,"{u'e-': 164, u'H': 23, u'C': 15, u'O': 3, u'N': 4}","InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+",2,"[21, 22, 23, 24, 25]","[12.24, 9.98, 6.67, 4.63]",COc1c(O)ccc(C=CC(=O)NCCCCNC(=[NH2+])N)c1,"[-1, 0, 1, 2, 3]"
C18326,KEGG,"{u'e-': 126, u'H': 19, u'C': 13, u'O': 2, u'N': 2}","InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+",2,"[17, 18, 19, 20, 21]","[10.29, 9.44, 6.9, 4.91]",[NH3+]CCCCNC(=O)C=Cc1ccc(O)cc1,"[-1, 0, 1, 2, 3]"
C18327,KEGG,{},,0,[0],[],,[0]
C18328,KEGG,{},,0,[0],[],,[0]
C18329,KEGG,{},,0,[0],[],,[0]
C18330,KEGG,{},,0,[0],[],,[0]
C18331,KEGG,{},,0,[0],[],,[0]
C18332,KEGG,{},,0,[0],[],,[0]
C18333,KEGG,{},,0,[0],[],,[0]
C18334,KEGG,{},,0,[0],[],,[0]
C18335,KEGG,{},,0,[0],[],,[0]
C18336,KEGG,{},,0,[0],[],,[0]
C18337,KEGG,{},,0,[0],[],,[0]
C18338,KEGG,"{u'e-': 110, u'H': 6, u'C': 9, u'O': 6}","InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)",1,"[5, 6, 7, 8]","[12.98, 4.16, 2.3]",COc1cc(cc(C(=O)[O-])c1O)C(=O)[O-],"[-3, -2, -1, 0]"
C18339,KEGG,"{u'e-': 178, u'H': 18, u'C': 12, u'O': 11}","InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1",3,"[15, 16, 17, 18, 19]","[13.54, 13.02, 12.18, 4.14]",OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O,"[-3, -2, -1, 0, 1]"
C18340,KEGG,"{u'e-': 132, u'H': 7, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1",2,"[5, 6, 7, 8, 9, 10]","[13.43, 13.05, 6.26, 3.92, 0.81]",OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])OP(=O)(O)[O-],"[-4, -3, -2, -1, 0, 1]"
C18341,KEGG,"{u'e-': 132, u'H': 7, u'C': 6, u'O': 9, u'P': 1}","InChI=1S/C6H9O9P.3Na.3H/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;;/t2-,4+;;;;;;/m0....../s1",2,"[5, 6, 7, 8, 9, 10]","[13.43, 13.05, 6.26, 3.92, 0.81]",OC[C@H](O)[C@H]1OC(=O)C(=C1[O-])OP(=O)(O)[O-],"[-4, -3, -2, -1, 0, 1]"
C18342,KEGG,"{u'e-': 108, u'H': 12, u'C': 8, u'O': 6}","InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1",1,"[11, 12, 13]","[13.43, 4.49]",CCOC1C(=O)O[C@H]([C@@H](O)CO)C1=O,"[-1, 0, 1]"
C18343,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3",2,"[12, 13, 14]","[10.91, 9.55]",CCCCc1c(O)cc(O)cc1,"[-2, -1, 0]"
C18344,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1",2,"[10, 11, 12, 13, 14, 15]","[13.98, 12.46, 6.27, 4.97, 1.22]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-4, -3, -2, -1, 0, 1]"
C18345,KEGG,"{u'e-': 112, u'H': 6, u'C': 8, u'O': 7}","InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/b4-3+,5-2+",1,"[5, 6, 7, 8]","[11.22, 3.5, 2.73]",COC(=O)CC(=CC(=O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C18346,KEGG,"{u'e-': 88, u'H': 7, u'C': 8, u'O': 4}","InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);;",1,"[6, 7, 8]","[12.58, 3.09]",COc1cc(O)c(cc1)C(=O)[O-],"[-2, -1, 0]"
C18347,KEGG,"{u'e-': 174, u'H': 12, u'C': 16, u'O': 8}","InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)",2,"[10, 11, 12, 13, 14]","[10.22, 9.36, 4.38, 3.78]",COc1cc(cc(c1O)c1c(O)c(OC)cc(c1)C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0]"
C18348,KEGG,"{u'e-': 166, u'H': 10, u'C': 15, u'O': 8}","InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)",3,"[7, 8, 9, 10, 11, 12]","[12.6, 9.93, 8.98, 4.38, 3.78]",COc1cc(cc(c1O)c1c(O)c(O)cc(c1)C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C18349,KEGG,"{u'e-': 182, u'H': 9, u'C': 15, u'O': 10}","InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/b7-3+,10-4+",2,"[7, 8, 9, 10, 11, 12]","[10.96, 7.9, 4.03, 2.87, 2.21]",COc1cc(cc(C(=O)CC(=CC(=O)C(=O)[O-])C(=O)[O-])c1O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C18350,KEGG,"{u'e-': 120, u'C': 8, u'H': 9, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)",0,"[9, 10, 11]","[5.94, 1.63]",COC(=NS(=O)(=O)c1ccc(N)cc1)[O-],"[-1, 0, 1]"
C18351,KEGG,"{u'e-': 66, u'H': 7, u'C': 6, u'O': 2, u'N': 1}","InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",2,"[5, 6, 7, 8]","[13.42, 9.78, 4.96]",Nc1cc(O)c(O)cc1,"[-2, -1, 0, 1]"
C18352,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3",0,[14],[],CC1(C)C2CCC1(C=O)C(=O)C2,[0]
C18353,KEGG,{},,0,[0],[],,[0]
C18354,KEGG,"{u'e-': 160, u'H': 15, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/t11-/m0/s1",1,"[14, 15, 16]","[8.22, 3.72]",CC(=O)C1C(=C[C@H](O)CC(=O)[O-])Cc2c(c(O)ccc2)C1=O,"[-2, -1, 0]"
C18355,KEGG,{},,0,[0],[],,[0]
C18356,KEGG,"{u'e-': 160, u'H': 15, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/t10-,16?/m0/s1",2,"[13, 14, 15, 16]","[11.51, 8.64, 3.7]",CC1(O)O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(C2)cccc1O,"[-3, -2, -1, 0]"
C18357,KEGG,{},,0,[0],[],,[0]
C18358,KEGG,"{u'e-': 168, u'H': 15, u'C': 16, u'O': 7}","InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/t6-,7+/m1/s1",4,"[11, 12, 13, 14, 15, 16]","[11.49, 10.54, 9.21, 8.26, 3.63]",C[C@H]1O[C@H](CC(=O)[O-])Cc2c(O)c3c(O)ccc(O)c3c(O)c12,"[-5, -4, -3, -2, -1, 0]"
C18359,KEGG,"{u'e-': 234, u'H': 21, u'C': 22, u'O': 10}","InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/t6-,7+,8+,10+,11+,22+/m0/s1",3,"[18, 19, 20, 21, 22]","[12.2, 10.17, 8.11, 3.18]",C[C@@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O,"[-4, -3, -2, -1, 0]"
C18360,KEGG,"{u'e-': 160, u'H': 15, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1",3,"[12, 13, 14, 15, 16]","[10.89, 9.58, 8.47, 3.8]",C[C@H]1O[C@H](CC(=O)[O-])Cc2c(O)c3cccc(O)c3c(O)c12,"[-4, -3, -2, -1, 0]"
C18361,KEGG,"{u'e-': 214, u'C': 22, u'F': 1, u'H': 29, u'O': 3, u'N': 3}","InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4)",1,"[28, 29, 30, 31]","[7.32, 5.31, 1.19]",COc1c(OCCC[NH+]2CCN(CC2)c2ccccc2F)ccc(NC(=O)C)c1,"[0, 1, 2, 3]"
C18362,KEGG,"{u'e-': 202, u'C': 20, u'Cl': 1, u'H': 20, u'O': 3, u'N': 3}","InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3",1,"[19, 20, 21]","[8.53, 1.29]",COc1ccc(cc1)n1nc(CCC(=O)N(C)O)cc1c1ccc(Cl)cc1,"[-1, 0, 1]"
C18363,KEGG,"{u'e-': 178, u'H': 20, u'C': 17, u'S': 1, u'O': 5}","InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3",0,[20],[],CC1(C)OC(=O)C(=C1c1ccc(cc1)S(=O)(=O)C)OCC1CC1,[0]
C18364,KEGG,"{u'e-': 142, u'C': 15, u'Cl': 1, u'H': 11, u'O': 2, u'N': 1}","InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)",0,"[11, 12]",[4.42],CC(C(=O)[O-])c1cc2c(cc1)c1c([nH]2)ccc(Cl)c1,"[-1, 0]"
C18365,KEGG,"{u'e-': 528, u'C': 45, u'H': 69, u'O': 12, u'N': 11, u'S': 1}","InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)",0,"[69, 70, 71, 72, 73, 74, 75, 76, 77]","[5.57, 4.98, 4.58, 4.25, 3.95, 3.67, 3.36, 2.94]",CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)[NH+]=C([O-])CCCSCC([NH+]=C([O-])C(CC(=O)N)[NH+]=C([O-])C(CCC(=O)N)[NH+]=C1[O-])C(=O)N1CCCC1C(=[NH+]C(CC(C)C)C(=O)NCC(=O)N)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C18366,KEGG,"{u'I': 1, u'e-': 78, u'O': 3}","InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1",0,[0],[],[O-][I](=O)=O,[-1]
C18367,KEGG,"{u'e-': 176, u'H': 25, u'C': 23, u'N': 2}","InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1",0,"[25, 26]",[4.52],CN(C)c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(C)C,"[1, 2]"
C18368,KEGG,"{u'e-': 33, u'O': 2, u'Cl': 1}",InChI=1S/ClHO2/c2-1-3/h1H,0,[0],[],[Cl](=O)=O,[0]
C18369,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",0,[16],[],CC1(C)C2CCC1(C)C(=O)C2,[0]
C18370,KEGG,{},,0,[0],[],,[0]
C18371,KEGG,"{u'e-': 178, u'H': 46, u'C': 21, u'N': 1}","InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1",0,[46],[],CCCCCCCCCCCCCCCCCC[N+](C)(C)C,[1]
C18372,KEGG,"{u'e-': 266, u'H': 34, u'C': 22, u'N': 10, u'Cl': 2}","InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)",4,"[30, 31, 32, 33, 34]","[10.52, 9.92, 8.22, 7.63]",Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1,"[0, 1, 2, 3, 4]"
C18373,KEGG,"{u'e-': 178, u'H': 25, u'C': 19, u'O': 4, u'N': 1}","InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3",0,[25],[],CC(=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C,[0]
C18374,KEGG,"{u'e-': 196, u'H': 29, u'C': 21, u'O': 3, u'Cl': 1}","InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1",0,[29],[],CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C18375,KEGG,"{u'e-': 216, u'H': 27, u'C': 22, u'O': 5, u'Cl': 1}","InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1",0,[27],[],CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,[0]
C18376,KEGG,"{u'e-': 212, u'C': 17, u'H': 26, u'O': 3, u'N': 4, u'S': 2}","InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;",1,"[25, 26, 27, 28]","[12.41, 6.72, 3.45]",C/C(=C(/CCO)\SSCC1CCCO1)/N(Cc1cnc(C)nc1N)C=O,"[-1, 0, 1, 2]"
C18377,KEGG,"{u'e-': 298, u'C': 24, u'H': 34, u'O': 4, u'N': 8, u'S': 2}","InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+",3,"[31, 32, 33, 34, 35, 36, 37]","[12.71, 12.11, 7.02, 6.42, 3.75, 3.15]",C/C(=C(/CCO)\SS/C(=C(\C)/N(Cc1cnc(C)nc1N)C=O)/CCO)/N(Cc1cnc(C)nc1N)C=O,"[-3, -2, -1, 0, 1, 2, 3]"
C18378,KEGG,"{u'e-': 132, u'H': 9, u'C': 11, u'S': 1, u'O': 5}","InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1",1,"[8, 9]",[12.83],CC1(CC(=O)c2ccccc2C1=O)S(=O)(=O)[O-],"[-2, -1]"
C18379,KEGG,"{u'e-': 40, u'H': 5, u'C': 3, u'O': 2}","InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2",0,"[5, 6]",[4.75],CCC(=O)[O-],"[-1, 0]"
C18380,KEGG,"{u'e-': 62, u'H': 7, u'C': 5, u'O': 3}","InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2",0,"[7, 8]",[4.32],CC(=O)CCC(=O)[O-],"[-1, 0]"
C18381,KEGG,"{u'e-': 18, u'Ca': 1}",InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ca+2],"[2, 3, 4, 5, 6]"
C18382,KEGG,"{u'e-': 34, u'H': 10, u'C': 2, u'N': 2}",InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H,1,"[9, 10, 11]","[9.69, 6.98]",[NH3+]CC[NH3+],"[1, 2, 3]"
C18383,KEGG,{},,0,[0],[],,[0]
C18384,KEGG,"{u'e-': 40, u'H': 5, u'C': 3, u'O': 2}","InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2",0,"[5, 6]",[4.75],CCC(=O)[O-],"[-1, 0]"
C18385,KEGG,"{u'e-': 60, u'Se': 1, u'O': 3}","InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2",0,"[0, 1, 2]","[6.8, 1.2]",[O-][Se](=O)[O-],"[-2, -1, 0]"
C18386,KEGG,"{u'e-': 162, u'C': 12, u'H': 13, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1",0,"[13, 14, 15, 16]","[6.91, 1.95, 0.13]",COc1nc(OC)nc([N-]S(=O)(=O)c2ccc(N)cc2)c1,"[-1, 0, 1, 2]"
C18387,KEGG,"{u'e-': 170, u'C': 12, u'H': 13, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19)",1,"[12, 13, 14, 15]","[9.01, 1.91, 0.43]",Nc1ccc(cc1)S(=O)(=O)c1c(cc(N)cc1)S(=O)(=O)N,"[-1, 0, 1, 2]"
C18388,KEGG,"{u'e-': 148, u'H': 17, u'C': 14, u'N': 7}","InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)",2,"[15, 16, 17]","[12.07, 10.99]",NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(=[NH2+])N)cc1,"[0, 1, 2]"
C18389,KEGG,"{u'e-': 156, u'H': 10, u'C': 13, u'O': 5, u'N': 4}","InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)",1,"[9, 10]",[10.99],O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O,"[-1, 0]"
C18390,KEGG,"{u'e-': 604, u'H': 90, u'C': 60, u'O': 14, u'N': 6}","InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1",0,"[90, 91, 92]","[1.63, 1.02]",CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O,"[0, 1, 2]"
C18391,KEGG,"{u'e-': 206, u'H': 23, u'C': 23, u'S': 2, u'N': 2}","InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1",0,[23],[],CCn1c(=CC=CC=Cc2[n+](CC)c3ccccc3s2)sc2ccccc12,[1]
C18392,KEGG,"{u'e-': 274, u'C': 12, u'H': 5, u'O': 5, u'P': 1, u'Br': 4}","InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)",1,"[4, 5, 6, 7]","[7.32, 6.57, 1.73]",Oc1c(cc(Br)cc1Br)c1c(OP(=O)([O-])[O-])c(Br)cc(Br)c1,"[-3, -2, -1, 0]"
C18393,KEGG,"{u'e-': 176, u'C': 6, u'I': 2, u'H': 2, u'O': 3, u'N': 1}","InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",0,"[2, 3]",[4.86],[O-]c1c(I)cc(cc1I)N(=O)=O,"[-1, 0]"
C18394,KEGG,"{u'e-': 192, u'C': 13, u'Cl': 1, u'H': 19, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3",1,"[18, 19]",[13.39],COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,"[-1, 0]"
C18395,KEGG,"{u'e-': 146, u'C': 10, u'H': 23, u'O': 2, u'P': 1, u'S': 2}","InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3",0,[23],[],CCOP(=O)(SC(C)CC)SC(C)CC,[0]
C18396,KEGG,"{u'e-': 74, u'H': 11, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3",0,"[11, 12]",[5.26],COCCc1ccccn1,"[0, 1]"
C18397,KEGG,"{u'e-': 126, u'C': 9, u'H': 10, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3",0,[10],[],COP(=S)(OC)Oc1ccc(cc1)C#N,[0]
C18398,KEGG,"{u'e-': 162, u'C': 10, u'Cl': 2, u'H': 13, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3",0,[13],[],CCOP(=S)(OCC)Oc1c(Cl)cc(Cl)cc1,[0]
C18399,KEGG,"{u'e-': 74, u'C': 2, u'Cl': 1, u'H': 5, u'O': 3, u'P': 1}","InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)",1,"[4, 5, 6]","[8.28, 1.79]",OP(=O)([O-])CCCl,"[-2, -1, 0]"
C18400,KEGG,"{u'e-': 146, u'C': 8, u'H': 19, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",0,[19],[],CCOP(=S)(OCC)SCCSCC,[0]
C18401,KEGG,"{u'e-': 58, u'H': 6, u'C': 2, u'O': 3, u'P': 1}","InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)",0,"[6, 7]",[2.19],CCOP(=O)[O-],"[-1, 0]"
C18402,KEGG,"{u'e-': 150, u'C': 9, u'H': 18, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3",0,[18],[],CCOP(=O)(SC(C)CC)N1CCSC1=O,[0]
C18403,KEGG,"{u'e-': 162, u'C': 11, u'H': 20, u'O': 3, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3",0,"[20, 21]",[5.09],CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,"[0, 1]"
C18404,KEGG,"{u'e-': 188, u'C': 11, u'Cl': 1, u'H': 15, u'O': 3, u'P': 1, u'S': 1, u'Br': 1}","InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",0,[15],[],CCCSP(=O)(OCC)Oc1c(Cl)cc(Br)cc1,[0]
C18405,KEGG,"{u'e-': 178, u'C': 11, u'Cl': 2, u'H': 15, u'O': 2, u'P': 1, u'S': 2}","InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3",0,[15],[],CCCSP(=S)(OCC)Oc1c(Cl)cc(Cl)cc1,[0]
C18406,KEGG,"{u'e-': 188, u'C': 14, u'Cl': 1, u'H': 18, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3",0,"[18, 19]",[0.14],CCCSP(=O)(OCC)Oc1cn(nc1)c1ccc(Cl)cc1,"[0, 1]"
C18407,KEGG,"{u'e-': 154, u'C': 9, u'Cl': 2, u'H': 11, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3",0,[11],[],COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,[0]
C18408,KEGG,"{u'e-': 278, u'C': 26, u'F': 6, u'H': 21, u'O': 5, u'N': 1}","InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/t18-,19+,21-/m0/s1",1,"[20, 21]",[10.62],CC1(C)[C@@H](C=CC(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C18409,KEGG,"{u'e-': 250, u'C': 26, u'Cl': 2, u'H': 21, u'O': 4, u'N': 1}","InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3",1,"[20, 21]",[10.62],CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C18410,KEGG,"{u'e-': 202, u'H': 28, u'C': 25, u'O': 3}","InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3",0,[28],[],CCOc1ccc(cc1)C(C)(C)COCc1cc(Oc2ccccc2)ccc1,[0]
C18411,KEGG,"{u'e-': 186, u'H': 23, u'C': 22, u'O': 3, u'N': 1}","InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3",1,"[22, 23]",[10.62],CC1(C)C(C(=O)OC(C#N)c2cc(Oc3ccccc3)ccc2)C1(C)C,"[-1, 0]"
C18412,KEGG,"{u'e-': 218, u'C': 25, u'F': 1, u'H': 29, u'O': 2, u'Si': 1}","InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3",0,[29],[],CCOc1ccc(cc1)[Si](C)(C)CCCc1cc(Oc2ccccc2)c(F)cc1,[0]
C18413,KEGG,"{u'e-': 322, u'C': 22, u'H': 19, u'O': 3, u'N': 1, u'Br': 4}","InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3",1,"[18, 19]",[10.62],CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C18414,KEGG,"{u'e-': 212, u'C': 17, u'H': 25, u'O': 4, u'N': 3, u'S': 2}","InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-",0,"[25, 26, 27]","[3.54, 0.5]",CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC,"[0, 1, 2]"
C18415,KEGG,"{u'e-': 202, u'C': 18, u'F': 1, u'H': 24, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1",0,"[24, 25, 26, 27]","[4.32, 3.7, 1.89]",CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1,"[0, 1, 2, 3]"
C18416,KEGG,"{u'e-': 206, u'C': 20, u'H': 32, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3",0,"[32, 33]",[2.38],CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,"[0, 1]"
C18417,KEGG,"{u'e-': 158, u'H': 16, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)",0,"[16, 17, 18]","[3.67, 2.87]",CCOC(=O)Nc1cc(OC(=O)Nc2ccccc2)ccc1,"[0, 1, 2]"
C18418,KEGG,"{u'e-': 104, u'H': 15, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)",0,"[15, 16, 17]","[4.19, 2.62]",CNC(=O)Oc1ccccc1C(C)C,"[0, 1, 2]"
C18419,KEGG,"{u'e-': 116, u'C': 7, u'H': 13, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-",0,"[13, 14, 15]","[3.35, 1.02]",CNC(=O)ON=C(SC)C(=O)N(C)C,"[0, 1, 2]"
C18420,KEGG,"{u'e-': 158, u'H': 16, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)",0,"[16, 17, 18]","[3.7, 2.91]",COC(=O)Nc1cc(OC(=O)Nc2cccc(C)c2)ccc1,"[0, 1, 2]"
C18421,KEGG,"{u'e-': 104, u'H': 21, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H",1,"[20, 21, 22, 23]","[9.63, 4.78, 3.22]",CCCOC(=O)NCCC[NH+](C)C,"[0, 1, 2, 3]"
C18422,KEGG,"{u'e-': 176, u'C': 18, u'H': 22, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3",0,"[22, 23]",[0.49],COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C,"[0, 1]"
C18423,KEGG,"{u'e-': 186, u'C': 10, u'H': 18, u'O': 4, u'N': 4, u'S': 3}","InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8-",0,"[18, 19]",[0.45],CSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)C,"[0, 1]"
C18424,KEGG,"{u'e-': 56, u'H': 4, u'C': 2, u'S': 2, u'N': 1}","InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1",1,"[3, 4, 5]","[13.11, 4.45]",CNC(=S)[S-],"[-2, -1, 0]"
C18425,KEGG,"{u'e-': 160, u'C': 17, u'Cl': 1, u'H': 19, u'O': 1, u'N': 2}","InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)",0,[19],[],CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1,[0]
C18426,KEGG,"{u'e-': 270, u'C': 20, u'F': 5, u'H': 8, u'Cl': 3, u'O': 3, u'N': 3}","InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)",0,"[8, 9, 10]","[4.21, 2.0]",Fc1cccc(F)c1C(=O)[N-]C(=O)Nc1cc(Cl)c(Oc2c(Cl)cc(cn2)C(F)(F)F)c(Cl)c1,"[-1, 0, 1]"
C18427,KEGG,"{u'e-': 144, u'H': 20, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)",0,"[20, 21, 22]","[5.92, 4.35]",Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1,"[0, 1, 2]"
C18428,KEGG,"{u'e-': 120, u'C': 9, u'Cl': 2, u'H': 10, u'O': 1, u'N': 2}","InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",0,[10],[],CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,[0]
C18429,KEGG,"{u'e-': 254, u'C': 18, u'F': 1, u'H': 21, u'O': 8, u'N': 5, u'S': 1}","InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)",1,"[20, 21, 22]","[8.98, 1.21]",COCC(=O)OC(C(C)F)c1c(cccn1)S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C18430,KEGG,"{u'e-': 246, u'C': 21, u'F': 6, u'H': 10, u'Cl': 1, u'O': 3, u'N': 2}","InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)",0,"[10, 11, 12]","[4.47, 2.23]",Fc1cccc(F)c1C(=O)[N-]C(=O)Nc1c(F)cc(Oc2c(Cl)cc(cc2)C(F)(F)F)cc1,"[-1, 0, 1]"
C18431,KEGG,"{u'e-': 250, u'C': 14, u'I': 1, u'H': 13, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1",0,"[13, 14, 15]","[5.72, 2.8]",COC(=O)c1c(cc(I)cc1)S(=O)(=O)[N-]C(=O)Nc1nc(OC)nc(C)n1,"[-1, 0, 1]"
C18432,KEGG,"{u'e-': 114, u'H': 17, u'C': 10, u'O': 2, u'N': 3}","InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)",1,"[16, 17, 18]","[8.18, 2.44]",CN(C)C(=O)Nc1noc(c1)C(C)(C)C,"[-1, 0, 1]"
C18433,KEGG,"{u'e-': 150, u'H': 21, u'C': 14, u'O': 3, u'N': 3}","InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)",0,"[21, 22]",[3.98],CN(C)C(=O)Nc1cc(NC(=O)OC(C)(C)C)ccc1,"[0, 1]"
C18434,KEGG,"{u'e-': 254, u'C': 17, u'F': 8, u'H': 7, u'Cl': 2, u'O': 3, u'N': 2}","InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)",1,"[6, 7, 8]","[10.06, 4.2]",FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)[N-]C(=O)c2c(F)cccc2F)cc1Cl,"[-2, -1, 0]"
C18435,KEGG,"{u'e-': 126, u'H': 20, u'C': 14, u'O': 1, u'N': 2}","InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)",0,[20],[],CC1CCCCC1NC(=O)Nc1ccccc1,[0]
C18436,KEGG,"{u'e-': 122, u'C': 9, u'H': 16, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)",0,"[16, 17, 18]","[4.69, 0.7]",CNC(=O)N(C)c1nnc(s1)C(C)(C)C,"[0, 1, 2]"
C18437,KEGG,"{u'e-': 190, u'C': 14, u'F': 4, u'H': 5, u'Cl': 2, u'O': 2, u'N': 2}","InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)",0,"[5, 6, 7]","[3.92, 1.76]",Fc1cccc(F)c1C(=O)[N-]C(=O)Nc1c(F)c(Cl)c(F)c(Cl)c1,"[-1, 0, 1]"
C18438,KEGG,"{u'e-': 220, u'C': 13, u'H': 15, u'O': 5, u'N': 10, u'S': 1}","InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)",1,"[14, 15, 16]","[9.03, 1.34]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(cnn2C)c2nn(C)nn2)n1,"[-2, -1, 0]"
C18439,KEGG,"{u'e-': 220, u'C': 17, u'H': 18, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)",2,"[16, 17, 18, 19, 20]","[13.67, 7.69, 3.44, 0.27]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1,"[-3, -2, -1, 0, 1]"
C18440,KEGG,"{u'e-': 208, u'C': 15, u'H': 17, u'O': 7, u'N': 4, u'S': 1}","InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)",1,"[16, 17, 18]","[9.99, 1.19]",CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C18441,KEGG,"{u'e-': 208, u'C': 13, u'F': 3, u'H': 11, u'O': 5, u'N': 5, u'S': 1}","InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)",1,"[10, 11, 12]","[7.41, 0.74]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(cccn2)C(F)(F)F)n1,"[-2, -1, 0]"
C18442,KEGG,"{u'e-': 224, u'C': 13, u'Cl': 1, u'H': 14, u'O': 7, u'N': 6, u'S': 1}","InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)",1,"[13, 14, 15]","[8.22, 0.9]",COC(=O)c1c(n(C)nc1Cl)S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C18443,KEGG,"{u'e-': 212, u'C': 14, u'Cl': 1, u'H': 12, u'O': 5, u'N': 6, u'S': 1}","InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)",1,"[11, 12, 13, 14]","[9.6, 1.63, 0.7]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(Cl)nc3ccccn23)n1,"[-2, -1, 0, 1]"
C18444,KEGG,"{u'e-': 216, u'C': 14, u'H': 17, u'O': 7, u'N': 6, u'S': 1}","InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)",1,"[16, 17, 18]","[8.85, 1.2]",CCOC(=O)c1c(n(C)nc1)S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C18445,KEGG,"{u'e-': 80, u'C': 1, u'N': 1, u'O': 2, u'Cl': 3}","InChI=1S/CCl3NO2/c2-1(3,4)5(6)7",0,[0],[],ClC(Cl)(Cl)N(=O)=O,[0]
C18446,KEGG,"{u'e-': 230, u'C': 10, u'Cl': 10}","InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18",0,[0],[],ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C1(Cl)C(=C(Cl)C(=C1Cl)Cl)Cl,[0]
C18447,KEGG,"{u'e-': 44, u'H': 3, u'C': 1, u'Br': 1}",InChI=1S/CH3Br/c1-2/h1H3,0,[3],[],CBr,[0]
C18448,KEGG,"{u'I': 1, u'H': 3, u'C': 1, u'e-': 62}",InChI=1S/CH3I/c1-2/h1H3,0,[3],[],CI,[0]
C18449,KEGG,"{u'e-': 110, u'H': 6, u'C': 4, u'S': 4, u'N': 2}","InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3",2,"[4, 5, 6, 7, 8]","[12.44, 11.69, 4.66, 3.98]",[S-]C(=S)NCCNC(=S)[S-],"[-4, -3, -2, -1, 0]"
C18450,KEGG,"{u'e-': 118, u'H': 8, u'C': 5, u'S': 4, u'N': 2}","InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2",2,"[6, 7, 8, 9, 10]","[12.37, 11.6, 4.72, 4.04]",CC(CNC(=S)[S-])NC(=S)[S-],"[-4, -3, -2, -1, 0]"
C18451,KEGG,"{u'e-': 178, u'C': 12, u'Cl': 4, u'H': 6, u'O': 2, u'S': 1}","InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H",0,[6],[],Clc1ccc(cc1)S(=O)(=O)c1c(Cl)cc(Cl)c(Cl)c1,[0]
C18452,KEGG,"{u'e-': 136, u'H': 16, u'C': 12, u'S': 1, u'O': 4}","InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3",0,[16],[],CCS(=O)(=O)Oc1cc2c(OCC2(C)C)cc1,[0]
C18453,KEGG,"{u'e-': 224, u'H': 17, u'C': 19, u'O': 8, u'N': 4}","InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;",0,"[17, 18]",[2.94],COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1,"[-1, 0]"
C18454,KEGG,"{u'e-': 242, u'C': 18, u'Cl': 2, u'H': 14, u'O': 2, u'N': 5, u'Br': 1}","InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)",0,"[14, 15, 16, 17]","[6.86, 4.05, 3.29]",CNC(=O)c1c(NC(=O)c2cc(Br)nn2c2c(Cl)cccn2)c(C)cc(Cl)c1,"[0, 1, 2, 3]"
C18455,KEGG,"{u'e-': 202, u'C': 15, u'F': 3, u'H': 11, u'Cl': 1, u'O': 1, u'N': 2, u'Br': 1}","InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3",0,[11],[],CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c1ccc(Cl)cc1,[0]
C18456,KEGG,"{u'e-': 154, u'C': 15, u'Cl': 1, u'H': 18, u'O': 1, u'N': 3}","InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3",1,"[17, 18, 19]","[13.34, 2.26]",CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,"[-1, 0, 1]"
C18457,KEGG,"{u'e-': 86, u'H': 10, u'C': 5, u'S': 2, u'N': 2}","InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3",0,"[10, 11]",[4.06],CN1CSC(=S)N(C)C1,"[0, 1]"
C18458,KEGG,"{u'e-': 130, u'C': 11, u'Cl': 2, u'H': 8, u'O': 1, u'N': 2}","InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)",1,"[7, 8, 9]","[8.46, 1.27]",Cc1c(Cl)cc(cc1Cl)c1n[nH]c(=O)cc1,"[-1, 0, 1]"
C18459,KEGG,"{u'e-': 210, u'C': 19, u'Cl': 2, u'H': 17, u'O': 3, u'N': 3}","InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3",0,"[17, 18]",[2.24],CC1COC(Cn2cncn2)(O1)c1c(Cl)cc(Oc2ccc(Cl)cc2)cc1,"[0, 1]"
C18460,KEGG,"{u'e-': 124, u'C': 5, u'Cl': 3, u'H': 5, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3",0,[5],[],CCOc1nc(ns1)C(Cl)(Cl)Cl,[0]
C18461,KEGG,"{u'e-': 176, u'H': 17, u'C': 19, u'N': 4, u'Cl': 1}","InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2",0,"[17, 18]",[2.27],Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1,"[0, 1]"
C18462,KEGG,"{u'e-': 126, u'C': 12, u'F': 2, u'H': 6, u'O': 2, u'N': 2}","InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H",0,[6],[],FC1(F)Oc2cccc(c2O1)c1c[nH]cc1C#N,[0]
C18463,KEGG,"{u'e-': 116, u'C': 9, u'F': 3, u'H': 6, u'O': 1, u'N': 3}","InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)",1,"[5, 6, 7, 8]","[13.49, 5.48, 3.49]",FC(F)(F)c1c(cncc1)C(=O)NCC#N,"[-1, 0, 1, 2]"
C18464,KEGG,"{u'e-': 192, u'C': 14, u'F': 3, u'H': 8, u'Cl': 3, u'O': 1, u'N': 2}","InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)",0,"[8, 9, 10]","[5.32, 1.24]",FC(F)(F)c1cc(Cl)c(CNC(=O)c2c(Cl)cccc2Cl)nc1,"[0, 1, 2]"
C18465,KEGG,"{u'e-': 162, u'C': 15, u'F': 3, u'H': 15, u'O': 2, u'N': 2}","InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3",1,"[14, 15, 16]","[12.83, 1.08]",CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,"[-1, 0, 1]"
C18466,KEGG,"{u'e-': 164, u'C': 14, u'Cl': 2, u'H': 17, u'O': 1, u'N': 3}","InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3",1,"[16, 17, 18]","[13.35, 2.26]",CCCCC(O)(Cn1cncn1)c1c(Cl)cc(Cl)cc1,"[-1, 0, 1]"
C18467,KEGG,"{u'e-': 186, u'C': 17, u'Cl': 1, u'H': 21, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1",0,"[21, 22]",[2.69],C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1,"[0, 1]"
C18468,KEGG,"{u'e-': 210, u'C': 17, u'Cl': 3, u'H': 13, u'N': 4, u'S': 1}","InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17-",0,"[13, 14, 15]","[2.3, 1.36]",Clc1ccc(CS/C(=N\c2c(Cl)cc(Cl)cc2)/Cn2cncn2)cc1,"[0, 1, 2]"
C18469,KEGG,"{u'e-': 162, u'C': 11, u'H': 21, u'O': 2, u'N': 4, u'P': 1, u'S': 1}","InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+",0,"[21, 22]",[0.17],CCCSP(=O)(OCC)N1CCN(CC)/C/1=N\C#N,"[0, 1]"
C18470,KEGG,"{u'e-': 178, u'H': 17, u'C': 20, u'O': 3, u'Cl': 1}","InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3",0,[17],[],CCC1(CC2(CO2)c2cc(Cl)ccc2)C(=O)c2ccccc2C1=O,[0]
C18471,KEGG,"{u'e-': 178, u'C': 18, u'Cl': 1, u'H': 24, u'O': 1, u'N': 3}","InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3",1,"[23, 24, 25]","[13.82, 2.27]",CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,"[-1, 0, 1]"
C18472,KEGG,"{u'e-': 92, u'H': 13, u'C': 6, u'O': 2, u'N': 4}","InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1",1,"[12, 13, 14, 15]","[12.45, 6.81, 2.05]",[NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C(=O)[O-],"[0, 1, 2, 3]"
C18473,KEGG,"{u'e-': 102, u'H': 15, u'C': 6, u'O': 3, u'N': 4}","InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4-/m0/s1",2,"[13, 14, 15, 16]","[12.36, 8.6, 2.18]",NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C18474,KEGG,"{u'e-': 58, u'H': 4, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",2,"[2, 3, 4]","[9.88, 7.98]",O=c1[nH][nH]c(=O)cc1,"[-2, -1, 0]"
C18475,KEGG,"{u'e-': 64, u'H': 16, u'C': 7, u'N': 1}","InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1",0,[16],[],C[N+]1(C)CCCCC1,[1]
C18476,KEGG,"{u'e-': 170, u'C': 17, u'Cl': 1, u'H': 22, u'O': 1, u'N': 3}","InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3",1,"[21, 22, 23]","[13.68, 2.27]",CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,"[-1, 0, 1]"
C18477,KEGG,"{u'e-': 152, u'H': 17, u'C': 15, u'N': 4, u'Cl': 1}","InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3",0,"[17, 18]",[2.27],CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1,"[0, 1]"
C18478,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)",1,"[6, 7, 8]","[9.36, 4.83]",Oc1c2ncccc2ccc1,"[-1, 0, 1]"
C18479,KEGG,"{u'e-': 156, u'C': 15, u'Cl': 1, u'H': 20, u'O': 1, u'N': 3}","InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1",0,"[20, 21]",[2.23],CC(C)(C)C(O)[C@H](Cc1ccc(Cl)cc1)n1cncn1,"[0, 1]"
C18480,KEGG,"{u'e-': 184, u'H': 23, u'C': 18, u'O': 4, u'N': 3}","InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3",0,"[23, 24]",[2.75],CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C,"[0, 1]"
C18481,KEGG,"{u'e-': 246, u'C': 16, u'F': 5, u'H': 13, u'O': 5, u'N': 5, u'S': 1}","InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)",0,"[13, 14]",[6.55],COc1cnc(OC)n2nc([N-]S(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)nc12,"[-1, 0]"
C18482,KEGG,"{u'e-': 188, u'C': 16, u'F': 3, u'H': 20, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)",0,"[20, 21]",[3.08],CC(C)CC(C)c1c(NC(=O)c2cn(C)nc2C(F)(F)F)ccs1,"[0, 1]"
C18483,KEGG,"{u'e-': 116, u'C': 10, u'H': 9, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2",0,[9],[],C=CCOC1=NS(=O)(=O)c2ccccc12,[0]
C18484,KEGG,"{u'e-': 248, u'C': 18, u'F': 3, u'H': 14, u'Cl': 4, u'O': 3, u'N': 1}","InChI=1S/C18H14Cl4F3NO3/c19-12-9-11(27-8-5-15(21)22)10-13(20)17(12)29-7-2-6-28-16-4-1-3-14(26-16)18(23,24)25/h1,3-5,9-10H,2,6-8H2",0,[14],[],FC(F)(F)c1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)ccc1,[0]
C18485,KEGG,"{u'e-': 166, u'C': 15, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3",0,"[14, 15]",[0.73],COc1cc(OC)nc(Sc2cccc3c2C(=O)OC3C)n1,"[0, 1]"
C18486,KEGG,"{u'e-': 190, u'H': 19, u'C': 17, u'O': 6, u'N': 3}","InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+",0,"[19, 20]",[1.49],CO/N=C(\C)/c1c(C(=O)OC)c(Oc2nc(OC)cc(OC)n2)ccc1,"[0, 1]"
C18487,KEGG,"{u'e-': 92, u'H': 11, u'C': 11, u'O': 1, u'N': 1}","InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2",0,[11],[],O=C1CCc2c3N1CCc3ccc2,[0]
C18488,KEGG,"{u'e-': 200, u'H': 30, u'C': 23, u'O': 4}","InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3",0,[30],[],Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,[0]
C18489,KEGG,"{u'e-': 164, u'C': 16, u'Cl': 1, u'H': 22, u'O': 1, u'N': 3}","InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",1,"[21, 22, 23]","[13.86, 2.27]",CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,"[-1, 0, 1]"
C18490,KEGG,"{u'e-': 188, u'C': 13, u'F': 4, u'H': 11, u'Cl': 2, u'O': 1, u'N': 3}","InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2",0,"[11, 12]",[2.28],FC(F)C(F)(F)OCC(Cn1cncn1)c1c(Cl)cc(Cl)cc1,"[0, 1]"
C18491,KEGG,"{u'e-': 202, u'C': 21, u'Cl': 1, u'H': 22, u'O': 2, u'N': 3}","InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)",1,"[21, 22, 23]","[12.94, 1.13]",CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl,"[-1, 0, 1]"
C18492,KEGG,"{u'e-': 98, u'H': 7, u'C': 9, u'S': 1, u'N': 3}","InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3",0,"[7, 8]",[0.84],Cc1c2n3cnnc3sc2ccc1,"[0, 1]"
C18493,KEGG,"{u'e-': 178, u'C': 15, u'F': 3, u'H': 15, u'Cl': 1, u'O': 1, u'N': 3}","InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+",0,"[15, 16, 17]","[6.31, 3.52]",CCCOCC(=Nc1c(cc(Cl)cc1)C(F)(F)F)n1ccnc1,"[0, 1, 2]"
C18494,KEGG,"{u'e-': 154, u'C': 15, u'Cl': 1, u'H': 18, u'O': 1, u'N': 3}","InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1",1,"[17, 18, 19]","[13.68, 1.91]",CC(C)(C)[C@H](O)/C(=C\c1ccc(Cl)cc1)/n1cncn1,"[-1, 0, 1]"
C18495,KEGG,"{u'e-': 190, u'C': 21, u'F': 2, u'H': 23, u'O': 2, u'N': 1}","InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3",0,"[23, 24]",[0.74],CCOc1c(ccc(c1)C(C)(C)C)C1COC(=N1)c1c(F)cccc1F,"[0, 1]"
C18496,KEGG,"{u'e-': 180, u'C': 15, u'Cl': 2, u'H': 18, u'O': 3, u'N': 2}","InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3",0,[18],[],CC(C)Oc1c(Cl)cc(Cl)c(c1)n1nc(oc1=O)C(C)(C)C,[0]
C18497,KEGG,"{u'e-': 186, u'C': 16, u'H': 22, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3",0,[22],[],CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C,[0]
C18498,KEGG,"{u'e-': 104, u'H': 10, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+",0,"[10, 11, 12, 13]","[3.81, 2.13, 0.82]",CCNC(=O)NC(=O)C(=NOC)C#N,"[0, 1, 2, 3]"
C18499,KEGG,"{u'e-': 146, u'C': 12, u'Cl': 1, u'H': 18, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3",0,[18],[],COCC(C)N(C(=O)CCl)c1c(C)scc1C,[0]
C18500,KEGG,"{u'e-': 176, u'C': 16, u'Cl': 2, u'H': 15, u'O': 3, u'N': 1}","InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)",1,"[14, 15]",[12.49],CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl,"[-1, 0]"
C18501,KEGG,"{u'e-': 184, u'C': 16, u'Cl': 1, u'H': 20, u'O': 2, u'N': 5}","InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3",0,[20],[],CCN(C1CCCCC1)C(=O)n1nnn(c1=O)c1ccccc1Cl,[0]
C18502,KEGG,"{u'e-': 168, u'C': 17, u'F': 3, u'H': 16, u'O': 2, u'N': 1}","InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)",0,"[16, 17, 18]","[4.13, 0.1]",CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,"[0, 1, 2]"
C18503,KEGG,"{u'e-': 176, u'C': 17, u'Cl': 1, u'H': 20, u'O': 2, u'N': 3}","InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)",0,"[20, 21, 22]","[3.75, 1.31]",CC1OC(C)(C)c2c1c(NC(=O)c1c(Cl)n(C)nc1C)ccc2,"[0, 1, 2]"
C18504,KEGG,"{u'e-': 178, u'H': 24, u'C': 18, u'O': 4, u'N': 2}","InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)",1,"[23, 24, 25]","[10.3, 0.24]",CCC(C)(CC)c1noc(NC(=O)c2c(OC)cccc2OC)c1,"[-1, 0, 1]"
C18505,KEGG,"{u'e-': 254, u'C': 13, u'F': 6, u'H': 6, u'O': 2, u'N': 2, u'S': 1, u'Br': 2}","InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)",0,"[6, 7]",[1.19],Cc1nc(c(s1)C(=O)Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F,"[0, 1]"
C18506,KEGG,"{u'e-': 154, u'H': 22, u'C': 18, u'O': 3}","InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3",0,[22],[],CC(=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C)C,[0]
C18507,KEGG,"{u'e-': 116, u'H': 11, u'C': 10, u'N': 4, u'Cl': 1}","InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+",0,"[11, 12]",[4.16],CN(Cc1cnc(Cl)cc1)C(=NC#N)C,"[0, 1]"
C18508,KEGG,"{u'e-': 128, u'C': 6, u'Cl': 1, u'H': 8, u'O': 2, u'N': 5, u'S': 1}","InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)",1,"[7, 8, 9, 10]","[9.63, 5.12, 0.06]",CNC(=NCc1cnc(Cl)s1)NN(=O)=O,"[-1, 0, 1, 2]"
C18509,KEGG,"{u'e-': 108, u'H': 14, u'C': 7, u'O': 3, u'N': 4}","InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)",1,"[13, 14, 15]","[9.71, 6.18]",CN=C(NCC1CCOC1)NN(=O)=O,"[-1, 0, 1]"
C18510,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3",0,[24],[],CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C)C,[0]
C18511,KEGG,"{u'e-': 142, u'C': 11, u'Cl': 1, u'H': 15, u'O': 2, u'N': 4}","InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+",0,"[15, 16]",[3.76],CCN(Cc1cnc(Cl)cc1)C(=CN(=O)=O)NC,"[0, 1]"
C18512,KEGG,"{u'e-': 130, u'C': 10, u'Cl': 1, u'H': 9, u'N': 4, u'S': 1}","InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-",0,"[9, 10]",[1.62],Clc1ncc(CN2CCS/C/2=N\C#N)cc1,"[0, 1]"
C18513,KEGG,"{u'e-': 150, u'C': 8, u'Cl': 1, u'H': 10, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+",0,"[10, 11]",[0.4],CN1COCN(Cc2cnc(Cl)s2)/C/1=N/N(=O)=O,"[0, 1]"
C18514,KEGG,"{u'e-': 194, u'H': 14, u'C': 23, u'O': 3, u'Cl': 1}","InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",0,"[14, 15]",[4.12],Clc1ccc(cc1)C(C(=O)[C-]1C(=O)c2ccccc2C1=O)c1ccccc1,"[-1, 0]"
C18515,KEGG,"{u'e-': 212, u'H': 30, u'C': 24, u'O': 3, u'N': 2}","InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)",0,[30],[],Cc1cc(cc(C)c1)C(=O)N(NC(=O)c1c(C)c2c(OCCC2)cc1)C(C)(C)C,[0]
C18516,KEGG,"{u'e-': 212, u'C': 20, u'F': 5, u'H': 17, u'O': 2, u'N': 2}","InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)",0,"[17, 18]",[6.23],Fc1c(F)c(C(=NOCC2CC2)NC(=O)Cc2ccccc2)c(cc1)C(F)(F)F,"[0, 1]"
C18517,KEGG,"{u'e-': 234, u'C': 24, u'F': 3, u'H': 24, u'O': 4, u'N': 1}","InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3",0,[24],[],COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C(C)(C)C,[0]
C18518,KEGG,"{u'e-': 164, u'C': 15, u'Cl': 2, u'H': 18, u'O': 1, u'N': 2}","InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1",0,"[18, 19, 20]","[3.64, 1.52]",C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1c(Cl)cc(Cl)cc1,"[0, 1, 2]"
C18519,KEGG,"{u'e-': 172, u'C': 15, u'Cl': 2, u'H': 17, u'O': 2, u'N': 2}","InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)",0,"[17, 18]",[2.76],CC(C)C(C)([N-]C(=O)C(C)Oc1c(Cl)cc(Cl)cc1)C#N,"[-1, 0]"
C18520,KEGG,"{u'e-': 338, u'C': 23, u'F': 7, u'I': 1, u'H': 22, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)",1,"[21, 22, 23, 24]","[13.83, 6.9, 2.7]",Cc1c(NC(=O)c2cc(C(=O)NC(C)(C)CS(=O)(=O)C)c(I)cc2)ccc(c1)C(F)(C(F)(F)F)C(F)(F)F,"[-1, 0, 1, 2]"
C18521,KEGG,"{u'e-': 208, u'C': 13, u'F': 3, u'H': 7, u'Cl': 2, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H",1,"[6, 7]",[8.59],FC(F)(F)c1c(Cl)ccc(c1)S(=O)(=O)Nc1c(Cl)cc(cc1)N(=O)=O,"[-1, 0]"
C18522,KEGG,"{u'e-': 216, u'C': 23, u'Cl': 1, u'H': 22, u'O': 4, u'N': 1}","InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)",1,"[21, 22]",[11.34],COc1c(OCC#C)ccc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)c1,"[-1, 0]"
C18523,KEGG,"{u'e-': 258, u'C': 24, u'F': 6, u'H': 16, u'O': 2, u'N': 4}","InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21-",0,"[16, 17]",[3.62],FC(F)(F)Oc1ccc(NC(=O)NN=C(Cc2ccc(cc2)C#N)c2cc(ccc2)C(F)(F)F)cc1,"[0, 1]"
C18524,KEGG,"{u'e-': 150, u'H': 26, u'C': 18, u'O': 2}","InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+",0,[26],[],CC/C=C(\C)/C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C,[0]
C18525,KEGG,"{u'e-': 198, u'H': 28, u'C': 22, u'O': 3, u'N': 2}","InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)",1,"[27, 28, 29]","[8.33, 0.38]",COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,"[-1, 0, 1]"
C18526,KEGG,"{u'e-': 190, u'H': 28, u'C': 22, u'O': 2, u'N': 2}","InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)",0,[28],[],CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C,[0]
C18527,KEGG,"{u'e-': 168, u'C': 15, u'F': 3, u'H': 11, u'O': 4, u'N': 1}","InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)",0,"[11, 12, 13]","[2.88, 0.79]",CC(Oc1ccc(Oc2ncc(cc2)C(F)(F)F)cc1)C(=O)[O-],"[-1, 0, 1]"
C18528,KEGG,"{u'e-': 104, u'H': 8, u'C': 9, u'O': 3, u'Cl': 1}","InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",0,"[8, 9]",[3.36],Cc1c(OCC(=O)[O-])ccc(Cl)c1,"[-1, 0]"
C18529,KEGG,"{u'e-': 120, u'H': 12, u'C': 11, u'O': 3, u'Cl': 1}","InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)",0,"[12, 13]",[4.06],Cc1c(OCCCC(=O)[O-])ccc(Cl)c1,"[-1, 0]"
C18530,KEGG,"{u'e-': 194, u'C': 19, u'Cl': 1, u'H': 17, u'O': 4, u'N': 2}","InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3",0,"[17, 18]",[0.06],CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3nc2)cc1,"[0, 1]"
C18531,KEGG,"{u'e-': 168, u'C': 16, u'Cl': 2, u'H': 15, u'O': 2, u'N': 1}","InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)",0,"[15, 16, 17]","[2.77, 0.4]",CC(Oc1cc(Cl)c(C)c(Cl)c1)C(=O)Nc1ccccc1,"[0, 1, 2]"
C18532,KEGG,"{u'e-': 124, u'C': 11, u'Cl': 1, u'H': 11, u'O': 2, u'N': 2}","InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)",1,"[10, 11, 12]","[10.57, 0.7]",CCOC(=O)Cc1c2cc(Cl)ccc2n[nH]1,"[-1, 0, 1]"
C18533,KEGG,"{u'e-': 98, u'H': 11, u'C': 12, u'O': 1, u'N': 1}","InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)",1,"[10, 11]",[13.47],NC(=O)Cc1cccc2ccccc12,"[-1, 0]"
C18534,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'O': 2}","InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1",0,"[9, 10]",[4.75],[O-]C(=O)Cc1cccc2ccccc12,"[-1, 0]"
C18535,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3",0,[32],[],CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2ccccc2C1=O,[0]
C18536,KEGG,"{u'e-': 232, u'C': 22, u'Cl': 1, u'H': 19, u'O': 4, u'S': 2}","InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3",0,[19],[],CS(=O)(=O)c1cc(Cl)c(cc1)C(=O)C1=C(Sc2ccccc2)C2CCC(C2)C1=O,[0]
C18537,KEGG,"{u'e-': 138, u'H': 21, u'C': 11, u'S': 1, u'N': 5}","InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)",2,"[19, 20, 21]","[8.9, 7.58]",CCNc1nc(NC(C)C(C)C)nc(SC)n1,"[-2, -1, 0]"
C18538,KEGG,"{u'e-': 140, u'H': 26, u'C': 15, u'O': 3}","InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1",0,[26],[],CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O,[0]
C18539,KEGG,"{u'e-': 178, u'C': 17, u'H': 29, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+",0,"[29, 30, 31]","[5.79, 2.17]",CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,"[0, 1, 2]"
C18540,KEGG,"{u'e-': 182, u'C': 17, u'Cl': 1, u'H': 24, u'O': 4, u'N': 1}","InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+",0,"[24, 25, 26]","[5.3, 1.7]",CCC(=NOC/C=C/Cl)C1C(=O)CC(CC1=O)C1CCOCC1,"[0, 1, 2]"
C18541,KEGG,"{u'e-': 134, u'H': 15, u'C': 13, u'O': 5}","InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-",0,"[15, 16]",[3.37],CCOC(=O)C1CC(=C(C(=O)C2CC2)C(=O)C1)[O-],"[-1, 0]"
C18542,KEGG,"{u'e-': 130, u'H': 19, u'C': 10, u'S': 1, u'N': 5}","InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",2,"[17, 18, 19]","[8.9, 7.49]",CSc1nc(NC(C)C)nc(NC(C)C)n1,"[-2, -1, 0]"
C18543,KEGG,"{u'e-': 234, u'C': 19, u'F': 5, u'H': 14, u'Cl': 1, u'O': 2, u'N': 4}","InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)",1,"[13, 14]",[12.32],NC(=O)c1nn(c(n1)c1ccccc1)c1cc(COCC(F)(F)C(F)(F)F)c(Cl)cc1,"[-1, 0]"
C18544,KEGG,"{u'e-': 156, u'C': 14, u'F': 1, u'H': 20, u'O': 1, u'N': 3, u'Si': 1}","InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3",1,"[19, 20, 21]","[13.38, 2.26]",C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1,"[-1, 0, 1]"
C18545,KEGG,"{u'e-': 212, u'H': 31, u'C': 24, u'O': 2, u'N': 3}","InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-",0,"[31, 32]",[2.2],Cn1nc(C)c(C)c1C(=C(C#N)c1ccc(cc1)C(C)(C)C)OC(=O)C(C)(C)C,"[0, 1]"
C18546,KEGG,"{u'e-': 166, u'C': 7, u'I': 2, u'H': 2, u'O': 1, u'N': 1}","InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",0,"[2, 3]",[5.61],[O-]c1c(I)cc(cc1I)C#N,"[-1, 0]"
C18547,KEGG,"{u'e-': 176, u'C': 18, u'Cl': 2, u'H': 12, u'O': 1, u'N': 2}","InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)",0,"[12, 13, 14]","[3.52, 0.35]",Clc1ccc(cc1)c1ccccc1NC(=O)c1c(Cl)nccc1,"[0, 1, 2]"
C18548,KEGG,"{u'e-': 144, u'H': 19, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)",0,"[19, 20, 21]","[6.54, 0.96]",CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1,"[0, 1, 2]"
C18549,KEGG,"{u'e-': 200, u'C': 19, u'F': 5, u'H': 11, u'O': 2, u'N': 2}","InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)",1,"[10, 11, 12]","[10.27, 0.6]",Fc1cc(F)c(NC(=O)c2c(Oc3cccc(c3)C(F)(F)F)nccc2)cc1,"[-1, 0, 1]"
C18550,KEGG,"{u'e-': 138, u'C': 11, u'Cl': 1, u'H': 10, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)",0,"[10, 11]",[1.46],Cc1c(snn1)C(=O)Nc1cc(Cl)c(C)cc1,"[0, 1]"
C18551,KEGG,"{u'e-': 130, u'C': 10, u'F': 1, u'H': 4, u'Cl': 2, u'O': 2, u'N': 1}",InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H,0,[4],[],Fc1ccc(cc1)N1C(=O)C(=C(Cl)C1=O)Cl,[0]
C18552,KEGG,"{u'e-': 200, u'C': 13, u'F': 3, u'H': 9, u'Cl': 2, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3",0,"[9, 10]",[0.42],CCS(=O)c1c(N)n(nc1C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F,"[0, 1]"
C18553,KEGG,"{u'e-': 216, u'H': 24, u'C': 21, u'O': 4, u'Cl': 2}","InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3",0,[24],[],CCC(C)(C)C(=O)OC1=C(C(=O)OC21CCCCC2)c1c(Cl)cc(Cl)cc1,[0]
C18554,KEGG,"{u'e-': 210, u'C': 15, u'F': 3, u'H': 13, u'Cl': 2, u'O': 4, u'N': 2}","InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3",0,"[13, 14]",[0.71],CCOC(=O)COc1c(Cl)cc(F)c(c1)c1nn(C)c(OC(F)F)c1Cl,"[0, 1]"
C18555,KEGG,"{u'e-': 224, u'C': 22, u'Cl': 2, u'H': 20, u'O': 3, u'N': 2}","InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3",0,"[20, 21]",[2.25],Cn1nc(C)c(C(=O)c2c(Cl)c(C)c(Cl)cc2)c1OCC(=O)c1ccc(C)cc1,"[0, 1]"
C18556,KEGG,"{u'e-': 208, u'C': 20, u'Cl': 2, u'H': 16, u'O': 3, u'N': 2}","InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3",0,"[16, 17]",[2.25],Cn1nc(C)c(C(=O)c2c(Cl)cc(Cl)cc2)c1OCC(=O)c1ccccc1,"[0, 1]"
C18557,KEGG,"{u'e-': 286, u'H': 44, u'C': 31, u'O': 7}","InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1",2,"[42, 43, 44]","[13.67, 12.55]",C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C[C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2)O[C@@H]1C,"[-2, -1, 0]"
C18558,KEGG,"{u'e-': 210, u'H': 17, u'C': 22, u'O': 5, u'N': 3}","InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",0,"[17, 18]",[0.94],CO/C=C(/C(=O)OC)\c1ccccc1Oc1ncnc(Oc2ccccc2C#N)c1,"[0, 1]"
C18559,KEGG,"{u'e-': 150, u'H': 16, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+",0,"[16, 17, 18]","[4.58, 2.77]",CNC(=O)C(=NOC)c1ccccc1Oc1ccccc1,"[0, 1, 2]"
C18560,KEGG,"{u'e-': 208, u'H': 25, u'C': 18, u'O': 5, u'N': 5}","InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+",0,"[25, 26, 27, 28]","[4.74, 2.96, 1.17]",CNC(=O)C(=NOC)c1ccccc1CO/N=C(\C)/C(=N/OC)/C(=N/OC)/C,"[0, 1, 2, 3]"
C18561,KEGG,"{u'e-': 202, u'C': 19, u'Cl': 1, u'H': 18, u'O': 4, u'N': 3}","InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-9-4-3-6-14(17)13-27-18-10-11-22(21-18)16-8-5-7-15(20)12-16/h3-12H,13H2,1-2H3",0,"[18, 19]",[0.44],CON(C(=O)OC)c1ccccc1COc1nn(cc1)c1cccc(Cl)c1,"[0, 1]"
C18562,KEGG,"{u'e-': 212, u'C': 20, u'F': 3, u'H': 19, u'O': 4, u'N': 2}","InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+",0,"[19, 20]",[2.37],CO/N=C(/C(=O)OC)\c1ccccc1CO/N=C(\C)/c1cc(ccc1)C(F)(F)F,"[0, 1]"
C18563,KEGG,"{u'e-': 226, u'C': 17, u'H': 22, u'O': 4, u'N': 1, u'S': 4}","InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3",1,"[21, 22]",[7.22],C[NH+](C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1,"[0, 1]"
C18564,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3",1,"[6, 7, 8, 9]","[8.37, 6.34, 2.95]",OP(=O)([O-])C[NH2+]CC(=O)[O-],"[-2, -1, 0, 1]"
C18565,KEGG,"{u'e-': 88, u'C': 3, u'H': 7, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3",1,"[6, 7, 8, 9]","[8.37, 6.34, 2.95]",OP(=O)([O-])C[NH2+]CC(=O)[O-],"[-2, -1, 0, 1]"
C18566,KEGG,"{u'e-': 18, u'H': 2, u'O': 2}",InChI=1S/Ca.O2/c;1-2/q+2;-2,1,"[1, 2]",[11.52],OO,"[-1, 0]"
C18567,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C18568,KEGG,"{u'e-': 198, u'H': 44, u'C': 18, u'N': 7}","InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4)",3,"[41, 42, 43, 44]","[12.56, 11.97, 10.67]",NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N,"[0, 1, 2, 3]"
C18569,KEGG,"{u'e-': 270, u'C': 22, u'F': 3, u'H': 17, u'Cl': 1, u'O': 7, u'N': 3}","InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1",0,[17],[],COC(=O)N(C(=O)N1CO[C@]2(Cc3c(ccc(Cl)c3)C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1,[0]
C18570,KEGG,"{u'e-': 114, u'C': 10, u'Cl': 1, u'H': 8, u'O': 1, u'N': 3}","InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",0,[8],[],Nc1c(Cl)c(=O)n(nc1)c1ccccc1,[0]
C18571,KEGG,"{u'e-': 196, u'C': 20, u'Cl': 2, u'H': 19, u'O': 2, u'N': 1}","InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3",0,[19],[],CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1,[0]
C18572,KEGG,"{u'e-': 192, u'C': 19, u'Cl': 1, u'H': 24, u'O': 2, u'N': 3}","InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+",0,"[24, 25]",[2.75],CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1,"[0, 1]"
C18573,KEGG,"{u'e-': 168, u'C': 13, u'Cl': 1, u'H': 13, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3",0,[13],[],CN(C)S(=O)(=O)n1c(nc(Cl)c1c1ccc(C)cc1)C#N,[0]
C18574,KEGG,"{u'e-': 150, u'C': 14, u'H': 4, u'O': 2, u'N': 2, u'S': 2}",InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H,0,[4],[],O=c1c2=c(sc(C#N)c(s2)C#N)c(=O)c2ccccc12,[0]
C18575,KEGG,"{u'e-': 68, u'H': 6, u'C': 8, u'N': 2}",InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,0,"[6, 7]",[1.86],c1ccc2nccnc2c1,"[0, 1]"
C18576,KEGG,"{u'e-': 154, u'H': 8, u'C': 14, u'N': 4, u'Cl': 2}",InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H,0,[8],[],Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,[0]
C18577,KEGG,"{u'e-': 96, u'H': 12, u'C': 12, u'N': 2}","InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2",0,[12],[],C1C[n+]2ccccc2c2cccc[n+]12,[2]
C18578,KEGG,"{u'e-': 230, u'C': 13, u'F': 6, u'H': 4, u'Cl': 2, u'O': 4, u'N': 4}","InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)",1,"[3, 4, 5]","[7.18, 2.32]",FC(F)(F)c1cc(Cl)c(Nc2c(cc(c(Cl)c2N(=O)=O)C(F)(F)F)N(=O)=O)nc1,"[-1, 0, 1]"
C18579,KEGG,"{u'e-': 136, u'H': 18, u'C': 15, u'N': 4}","InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13-",1,"[17, 18, 19, 20]","[10.63, 4.21, 2.18]",CC(N=Nc1nc(C)cc(C)n1)c1ccccc1C,"[-1, 0, 1, 2]"
C18580,KEGG,"{u'e-': 248, u'C': 18, u'F': 5, u'H': 10, u'Cl': 2, u'N': 5, u'S': 1}","InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2",0,"[10, 11, 12]","[3.72, 0.39]",FC(F)Sc1c(NCc2ccccn2)n(nc1C#N)c1c(Cl)cc(cc1Cl)C(F)(F)F,"[0, 1, 2]"
C18581,KEGG,"{u'e-': 234, u'C': 13, u'F': 1, u'H': 13, u'O': 4, u'N': 5, u'S': 2, u'Br': 1}","InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3",0,[13],[],CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12,[0]
C18582,KEGG,"{u'e-': 158, u'H': 21, u'C': 14, u'O': 4, u'N': 3}","InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3",1,"[20, 21]",[10.87],CCC(C)Nc1c(cc(cc1N(=O)=O)C(C)(C)C)N(=O)=O,"[-1, 0]"
C18583,KEGG,"{u'e-': 204, u'C': 21, u'Cl': 1, u'H': 22, u'O': 4, u'N': 1}","InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+",0,[22],[],COc1c(OC)cc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1,[0]
C18584,KEGG,"{u'e-': 106, u'C': 10, u'Cl': 1, u'H': 6, u'O': 2, u'N': 1}","InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2",0,[6],[],NC1=C(Cl)C(=O)c2ccccc2C1=O,[0]
C18585,KEGG,"{u'e-': 66, u'H': 13, u'C': 5, u'N': 1, u'Cl': 1}","InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1",0,[13],[],C[N+](C)(C)CCCl,[1]
C18586,KEGG,"{u'e-': 24, u'H': 1, u'C': 1, u'O': 2}","InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2",0,"[1, 2]",[4.27],[O-]C=O,"[-1, 0]"
C18587,KEGG,"{u'e-': 38, u'H': 3, u'C': 2, u'S': 1, u'N': 1}",InChI=1S/C2H3NS/c1-3-2-4/h1H3,0,[3],[],CN=C=S,[0]
C18588,KEGG,"{u'e-': 40, u'H': 2, u'C': 2, u'O': 2, u'F': 1}","InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1",0,"[2, 3]",[3.13],[O-]C(=O)CF,"[-1, 0]"
C18589,KEGG,"{u'e-': 160, u'H': 20, u'C': 17, u'O': 3, u'N': 2}","InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)",0,"[20, 21, 22]","[4.14, 1.87]",COc1c(NNC(=O)OC(C)C)cc(cc1)c1ccccc1,"[0, 1, 2]"
C18590,KEGG,"{u'e-': 114, u'H': 11, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+",0,"[11, 12, 13, 14]","[4.22, 3.5, 1.01]",CC1CN(N=Cc2cnccc2)C(=O)N=N1,"[0, 1, 2, 3]"
C18591,KEGG,"{u'e-': 196, u'H': 18, u'C': 22, u'O': 4, u'N': 2}","InChI=1S/C22H18N2O4/c1-22(16-9-8-14-19(15-16)27-18-12-6-3-7-13-18)20(25)24(21(26)28-22)23-17-10-4-2-5-11-17/h2-15,23H,1H3",0,[18],[],CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cc(Oc2ccccc2)ccc1,[0]
C18592,KEGG,"{u'e-': 184, u'C': 17, u'F': 1, u'H': 17, u'Cl': 1, u'O': 4, u'N': 1}","InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3",0,[17],[],CC(=C1OC(=O)N(C1=O)c1c(F)cc(Cl)c(OC2CCCC2)c1)C,[0]
C18593,KEGG,"{u'e-': 158, u'C': 14, u'Cl': 2, u'H': 17, u'O': 2, u'N': 1}","InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)",1,"[16, 17, 18, 19]","[8.12, 4.27, 1.08]",CC1(CCCCC1)C(=O)Nc1c(Cl)c(Cl)c(O)cc1,"[-1, 0, 1, 2]"
C18594,KEGG,"{u'e-': 126, u'C': 10, u'H': 11, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C10H12N2O3S.Na/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7H,1-2H3,(H,11,13);/q;+1/p-1",0,"[11, 12]",[3.73],CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O,"[-1, 0]"
C18595,KEGG,"{u'e-': 222, u'C': 20, u'F': 3, u'H': 21, u'O': 5, u'N': 2}","InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+",0,[21],[],CO/C=C(/C(=O)OC)\c1ccccc1COc1nc(OC(C)C)nc(c1)C(F)(F)F,[0]
C18596,KEGG,"{u'e-': 270, u'H': 22, u'C': 30, u'O': 4, u'Br': 1}","InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2",0,"[22, 23]",[5.71],OC(CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O)c1ccc(cc1)c1ccc(Br)cc1,"[-1, 0]"
C18597,KEGG,"{u'e-': 112, u'H': 5, u'C': 8, u'O': 3, u'Cl': 2}","InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)",0,"[5, 6]",[2.54],COc1c(Cl)ccc(Cl)c1C(=O)[O-],"[-1, 0]"
C18598,KEGG,"{u'e-': 162, u'H': 18, u'C': 15, u'O': 4, u'N': 3}","InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)",0,"[18, 19, 20]","[3.64, 0.96]",COCc1cc(C(=O)[O-])c(nc1)C1=NC(=O)C(C)(N1)C(C)C,"[-1, 0, 1]"
C18599,KEGG,"{u'e-': 156, u'H': 13, u'C': 17, u'O': 5}","InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3",0,"[13, 14]",[5.09],CC(=O)CC(c1ccco1)c1c([O-])c2ccccc2oc1=O,"[-1, 0]"
C18600,KEGG,"{u'e-': 72, u'H': 3, u'C': 3, u'O': 2, u'Cl': 2}","InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)",0,"[3, 4]",[2.63],CC(Cl)(Cl)C(=O)[O-],"[-1, 0]"
C18601,KEGG,"{u'e-': 158, u'H': 33, u'C': 18, u'O': 2}","InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;",0,"[33, 34]",[4.99],CCCCCCCC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C18602,KEGG,"{u'e-': 188, u'H': 26, u'C': 19, u'S': 1, u'O': 4}","InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3",0,[26],[],CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1,[0]
C18603,KEGG,"{u'e-': 202, u'C': 20, u'Cl': 1, u'H': 28, u'O': 2, u'N': 3}","InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)",1,"[27, 28, 29, 30]","[9.42, 4.76, 0.42]",CCOCCc1c(C)c(C)c(OCCNc2ncnc(CC)c2Cl)cc1,"[-1, 0, 1, 2]"
C18604,KEGG,"{u'e-': 128, u'C': 12, u'Cl': 1, u'H': 10, u'O': 1, u'N': 3}","InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)",0,"[10, 11]",[3.89],[O-]C(=[NH+]c1ccccc1)Nc1cc(Cl)ncc1,"[0, 1]"
C18605,KEGG,"{u'e-': 170, u'H': 19, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3",0,"[19, 20]",[2.86],CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,"[0, 1]"
C18606,KEGG,"{u'e-': 32, u'H': 1, u'C': 1, u'O': 3}","InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1",1,"[0, 1, 2]","[10.64, 6.05]",OC(=O)[O-],"[-2, -1, 0]"
C18607,KEGG,"{u'e-': 188, u'C': 20, u'F': 1, u'H': 20, u'O': 4, u'N': 1}","InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1",0,[20],[],CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2c(F)cc(cc2)C#N)cc1,[0]
C18608,KEGG,"{u'e-': 112, u'H': 10, u'C': 10, u'O': 3, u'Cl': 1}","InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1",0,"[10, 11]",[3.47],C[C@@H](Oc1c(C)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C18609,KEGG,"{u'e-': 192, u'C': 17, u'Cl': 1, u'H': 26, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+",0,"[26, 27, 28]","[5.43, 1.71]",CCSC(C)CC1CC(=O)C(C(=NOC/C=C/Cl)CC)C(=O)C1,"[0, 1, 2]"
C18610,KEGG,"{u'e-': 442, u'H': 59, u'C': 42, u'O': 16}","InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1",3,"[56, 57, 58, 59, 60, 61, 62]","[13.54, 12.98, 12.25, 4.5, 3.57, 2.96]",CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)[O-])O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C18611,KEGG,"{u'e-': 134, u'H': 2, u'C': 8, u'O': 2, u'Cl': 4}",InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2,0,[2],[],Clc1c(Cl)c(Cl)c(Cl)c2c1COC2=O,[0]
C18612,KEGG,"{u'e-': 338, u'H': 60, u'C': 33, u'O': 10}","InChI=1S/C33H60O10.I2/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34;1-2/h10-13,34H,2-9,14-31H2,1H3;",0,[60],[],CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,[0]
C18613,KEGG,"{u'e-': 164, u'H': 15, u'C': 15, u'N': 6, u'Cl': 1}","InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3",0,"[15, 16, 17]","[2.07, 0.69]",CN(CC#C)c1c(cnn1c1nn2CCCCc2c1Cl)C#N,"[0, 1, 2]"
C18614,KEGG,"{u'e-': 194, u'C': 19, u'Cl': 1, u'H': 25, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3",0,[25],[],CC(C)(C)n1ncc(SCc2ccc(cc2)C(C)(C)C)c(Cl)c1=O,[0]
C18615,KEGG,"{u'e-': 182, u'C': 15, u'F': 3, u'H': 10, u'Cl': 1, u'O': 3, u'N': 2}","InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)",1,"[9, 10, 11]","[10.92, 6.42]",FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1,"[-1, 0, 1]"
C18616,KEGG,{},,0,[0],[],,[0]
C18617,KEGG,{},,0,[0],[],,[0]
C18618,KEGG,{},,0,[0],[],,[0]
C18619,KEGG,"{u'e-': 112, u'H': 16, u'C': 11, u'O': 2, u'N': 2}","InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1",1,"[15, 16, 17, 18]","[9.51, 4.83, 2.61]",CN(C)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1,"[-1, 0, 1, 2]"
C18620,KEGG,"{u'e-': 72, u'H': 4, u'C': 6, u'O': 3, u'N': 1}","InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",1,"[3, 4, 5, 6]","[12.86, 5.97, 0.42]",Oc1c(nccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C18621,KEGG,"{u'e-': 98, u'H': 6, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)",1,"[5, 6, 7, 8]","[13.44, 5.21, 0.52]",Oc1cc2ccccc2nc1C(=O)[O-],"[-2, -1, 0, 1]"
C18622,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1",2,"[11, 12, 13, 14]","[9.81, 9.21, 2.11]",[NH3+][C@@H](CCc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C18623,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1",1,"[8, 9, 10]","[8.85, 2.23]",[NH3+][C@H](C(=O)[O-])c1ccccc1,"[-1, 0, 1]"
C18624,KEGG,"{u'e-': 90, u'H': 5, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",0,"[5, 6, 7]","[3.54, 0.03]",[O-]C(=O)c1nc2ccccc2nc1,"[-1, 0, 1]"
C18625,KEGG,"{u'e-': 86, u'H': 4, u'C': 7, u'O': 4, u'N': 1}","InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",0,"[4, 5]",[3.46],[O-]C(=O)c1ccc(cc1)N(=O)=O,"[-1, 0]"
C18626,KEGG,"{u'e-': 150, u'H': 21, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1",0,[21],[],COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C,[0]
C18627,KEGG,"{u'e-': 56, u'H': 4, u'C': 3, u'Cl': 2}","InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+",0,[4],[],ClC/C=C/Cl,[0]
C18628,KEGG,"{u'e-': 186, u'H': 22, u'C': 12, u'S': 4, u'N': 4}","InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3",0,"[22, 23, 24]","[5.34, 4.74]",CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1,"[0, 1, 2]"
C18629,KEGG,"{u'e-': 192, u'H': 15, u'C': 20, u'O': 7}","InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)",3,"[12, 13, 14, 15, 16]","[9.55, 8.54, 7.9, 3.31]",CC(=O)CC(=O)c1c(CC(=O)[O-])cc2Cc3c(c(O)ccc3)C(=O)c2c1O,"[-4, -3, -2, -1, 0]"
C18630,KEGG,"{u'e-': 206, u'H': 16, u'C': 21, u'O': 8}","InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1",3,"[13, 14, 15, 16]","[13.42, 7.98, 7.25]",COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(cccc1O)C3=O,"[-3, -2, -1, 0]"
C18631,KEGG,"{u'e-': 208, u'H': 18, u'C': 21, u'O': 8}","InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1",3,"[15, 16, 17, 18]","[13.94, 8.68, 8.0]",COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(cccc1O)C3=O,"[-3, -2, -1, 0]"
C18632,KEGG,"{u'e-': 216, u'H': 18, u'C': 21, u'O': 9}","InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1",4,"[14, 15, 16, 17, 18]","[13.94, 10.28, 8.77, 8.14]",COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)ccc(O)c1C3=O,"[-4, -3, -2, -1, 0]"
C18633,KEGG,"{u'e-': 418, u'H': 50, u'C': 39, u'O': 16, u'N': 1}","InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1",4,"[46, 47, 48, 49, 50, 51]","[13.36, 12.59, 8.54, 7.62, 6.71]",CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4c(c(O)c23)C(=O)c2c(O)cc3c(O[C@@H]5O[C@@]3(C)[C@H](O)[C@H]([C@@H]5O)[NH+](C)C)c2C4=O)[C@H](OC)[C@]1(C)OC,"[-3, -2, -1, 0, 1, 2]"
C18634,KEGG,"{u'e-': 302, u'H': 36, u'C': 30, u'O': 10, u'N': 1}","InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19?,20?,24-,25+,30+/m0/s1",4,"[32, 33, 34, 35, 36]","[13.47, 8.67, 8.12, 7.48]",CC[C@@]1(O)CC(OC2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0, 1]"
C18635,KEGG,"{u'e-': 372, u'H': 46, u'C': 36, u'O': 13, u'N': 1}","InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23?,24?,25?,29-,30+,34?,36+/m0/s1",4,"[42, 43, 44, 45, 46]","[13.1, 8.64, 8.1, 7.47]",CC[C@@]1(O)CC(OC2C[C@@H](C(OC3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0, 1]"
C18636,KEGG,"{u'e-': 278, u'C': 16, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1",2,"[22, 23, 24, 25, 26]","[13.09, 7.62, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0]"
C18637,KEGG,"{u'e-': 434, u'H': 56, u'C': 42, u'O': 15, u'N': 1}","InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28?,29?,30?,31?,35-,39?,40?,42+/m0/s1",4,"[52, 53, 54, 55, 56]","[13.58, 8.64, 8.1, 7.47]",CC[C@@]1(O)CC(OC2C[C@@H](C(OC3C[C@H](O)C(OC4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0, 1]"
C18638,KEGG,"{u'e-': 432, u'H': 54, u'C': 42, u'O': 15, u'N': 1}","InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28?,29?,30?,31?,35-,39?,40?,42+/m0/s1",4,"[50, 51, 52, 53, 54]","[13.7, 8.64, 8.1, 7.47]",CC[C@@]1(O)CC(OC2C[C@@H](C(OC3C[C@H](O)C(OC4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0, 1]"
C18639,KEGG,"{u'e-': 430, u'H': 52, u'C': 42, u'O': 15, u'N': 1}","InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28?,29?,30?,31?,35-,39?,40?,42+/m0/s1",4,"[48, 49, 50, 51, 52]","[13.7, 8.64, 8.1, 7.47]",CC[C@@]1(O)CC(OC2C[C@@H](C(OC3C[C@H](O)C(OC4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(c(O)ccc1)C3=O,"[-3, -2, -1, 0, 1]"
C18640,KEGG,"{u'e-': 310, u'H': 36, u'C': 30, u'O': 11, u'N': 1}","InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/t12-,14-,16?,17?,23-,24+,30+/m0/s1",5,"[31, 32, 33, 34, 35, 36]","[13.48, 9.8, 8.68, 8.18, 7.66]",CC[C@@]1(O)CC(OC2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([C@H]1C(=O)OC)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-4, -3, -2, -1, 0, 1]"
C18641,KEGG,"{u'e-': 302, u'H': 33, u'C': 29, u'O': 11, u'N': 1}","InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15?,16?,22-,23+,29+/m0/s1",5,"[28, 29, 30, 31, 32, 33, 34]","[13.53, 9.87, 8.69, 8.2, 7.69, 2.8]",CC[C@@]1(O)CC(OC2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([C@H]1C(=O)[O-])c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-5, -4, -3, -2, -1, 0, 1]"
C18642,KEGG,"{u'e-': 288, u'H': 34, u'C': 28, u'O': 10, u'N': 1}","InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/t11-,13-,15?,16?,22+,27+,28+/m0/s1",6,"[28, 29, 30, 31, 32, 33, 34]","[13.67, 12.96, 10.23, 8.73, 8.23, 7.72]",CC[C@@]1(O)CC(OC2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([C@H]1O)c(O)c1C(=O)c3c(c(O)ccc3)C(=O)c1c2O,"[-5, -4, -3, -2, -1, 0, 1]"
C18643,KEGG,"{u'e-': 294, u'C': 18, u'H': 30, u'O': 13, u'N': 3, u'P': 2}","InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12-,13+,14+,15+,16+/m0/s1",3,"[27, 28, 29, 30, 31, 32]","[13.45, 9.1, 7.6, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C18644,KEGG,"{u'e-': 180, u'C': 12, u'H': 16, u'O': 3, u'N': 3, u'P': 1, u'S': 2}","InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3",0,[16],[],CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,[0]
C18645,KEGG,"{u'e-': 102, u'C': 7, u'H': 14, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+",0,"[14, 15, 16, 17]","[3.75, 1.78, 0.19]",CNC(=O)O/N=C(\C)/C(C)SC,"[0, 1, 2, 3]"
C18646,KEGG,"{u'e-': 118, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+",0,"[14, 15, 16]","[3.14, 0.97]",CNC(=O)O/N=C(\C)/C(C)S(=O)(=O)C,"[0, 1, 2]"
C18647,KEGG,"{u'e-': 68, u'H': 1, u'As': 1, u'O': 4}","InChI=1S/2AsH3O4.3Ca/c2*2-1(3,4)5;;;/h2*(H3,2,3,4,5);;;/q;;3*+2/p-6",1,"[0, 1, 2, 3]","[13.54, 6.32, 3.15]",O[As](=O)([O-])[O-],"[-3, -2, -1, 0]"
C18648,KEGG,"{u'e-': 68, u'H': 1, u'As': 1, u'O': 4}","InChI=1S/AsH3O4.Pb/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+2/p-2",1,"[0, 1, 2, 3]","[13.54, 6.32, 3.15]",O[As](=O)([O-])[O-],"[-3, -2, -1, 0]"
C18649,KEGG,"{u'e-': 120, u'C': 11, u'H': 15, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)",0,"[15, 16, 17]","[4.05, 2.46]",CCSCc1ccccc1OC(=O)NC,"[0, 1, 2]"
C18650,KEGG,"{u'e-': 204, u'C': 18, u'H': 26, u'O': 5, u'N': 2, u'S': 1}","InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3",0,[26],[],CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,[0]
C18651,KEGG,"{u'e-': 120, u'C': 11, u'H': 15, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)",0,"[15, 16, 17]","[4.01, 2.43]",CNC(=O)Oc1cc(C)c(SC)c(C)c1,"[0, 1, 2]"
C18652,KEGG,"{u'e-': 118, u'C': 9, u'H': 18, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+",0,"[18, 19, 20, 21]","[3.86, 1.84, 0.2]",CNC(=O)O/N=C(\CSC)/C(C)(C)C,"[0, 1, 2, 3]"
C18653,KEGG,"{u'e-': 102, u'H': 5, u'C': 7, u'O': 5, u'N': 2}","InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",0,"[5, 6]",[4.45],Cc1cc(cc(c1[O-])N(=O)=O)N(=O)=O,"[-1, 0]"
C18654,KEGG,"{u'e-': 184, u'C': 12, u'Cl': 3, u'H': 14, u'O': 4, u'P': 1}","InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+",0,[14],[],CCOP(=O)(OCC)O/C(=C/Cl)/c1c(Cl)cc(Cl)cc1,[0]
C18655,KEGG,"{u'e-': 122, u'C': 6, u'H': 15, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3",0,[15],[],CCSCCSP(=O)(OC)OC,[0]
C18656,KEGG,"{u'e-': 126, u'C': 8, u'H': 16, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+",0,[16],[],COP(=O)(OC)O/C(=C/C(=O)N(C)C)/C,[0]
C18657,KEGG,"{u'e-': 164, u'C': 12, u'H': 16, u'O': 3, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3",0,[16],[],CCOP(=S)(OCC)Oc1nn(cn1)c1ccccc1,[0]
C18658,KEGG,"{u'e-': 170, u'C': 10, u'H': 16, u'O': 5, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3",0,[16],[],COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C,[0]
C18659,KEGG,"{u'e-': 162, u'C': 13, u'H': 22, u'O': 3, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)",1,"[21, 22]",[10.54],CCOP(=O)(NC(C)C)Oc1cc(C)c(SC)cc1,"[-1, 0]"
C18660,KEGG,"{u'e-': 130, u'C': 9, u'Cl': 1, u'H': 12, u'O': 4, u'P': 1}","InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3",0,[12],[],COP(=O)(OC)OC1=C(Cl)C2C=CCC12,[0]
C18661,KEGG,"{u'e-': 174, u'C': 10, u'H': 20, u'O': 5, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3",0,[20],[],CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,[0]
C18662,KEGG,"{u'e-': 112, u'C': 5, u'H': 12, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)",1,"[11, 12]",[12.44],CNC(=O)CSP(=O)(OC)OC,"[-1, 0]"
C18663,KEGG,"{u'e-': 118, u'C': 7, u'H': 14, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",0,"[14, 15, 16]","[6.65, 4.12]",CNC(=O)C=C(C)OP(=O)(OC)OC,"[0, 1, 2]"
C18664,KEGG,"{u'e-': 130, u'C': 6, u'H': 15, u'O': 4, u'P': 1, u'S': 2}","InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3",0,[15],[],CCS(=O)CCSP(=O)(OC)OC,[0]
C18665,KEGG,"{u'e-': 130, u'C': 6, u'H': 15, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3",0,[15],[],CCSCCSP(=S)(OC)OC,[0]
C18666,KEGG,"{u'e-': 152, u'C': 8, u'H': 18, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)",1,"[17, 18]",[12.56],CNC(=O)C(C)SCCSP(=O)(OC)OC,"[-1, 0]"
C18667,KEGG,"{u'e-': 74, u'C': 2, u'H': 8, u'O': 2, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",0,[8],[],COP(=O)(N)SC,[0]
C18668,KEGG,"{u'e-': 118, u'H': 16, u'C': 11, u'O': 2, u'N': 3}","InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+",1,"[15, 16, 17, 18]","[9.09, 3.67, 2.09]",CNC(=O)Oc1cccc(c1)[NH+]=CN(C)C,"[0, 1, 2, 3]"
C18669,KEGG,"{u'e-': 150, u'C': 10, u'H': 20, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+",1,"[19, 20]",[10.01],CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C,"[-1, 0]"
C18670,KEGG,"{u'e-': 78, u'Hg': 1}",InChI=1S/Hg.O/q+2;-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Hg+2],"[2, 3, 4, 5, 6]"
C18671,KEGG,"{u'e-': 126, u'H': 11, u'C': 10, u'O': 5, u'N': 2}","InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3",0,"[11, 12]",[4.73],CC(C)(C)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O,"[-1, 0]"
C18672,KEGG,"{u'e-': 10, u'H': 4, u'C': 1}",InChI=1S/CH3.Hg/h1H3;/q;+1,0,[4],[],C,[0]
C18673,KEGG,"{u'e-': 14, u'H': 1, u'C': 1, u'N': 1}",InChI=1S/CN.Na/c1-2;/q-1;+1,1,"[0, 1]",[9.5],C#N,"[-1, 0]"
C18674,KEGG,{},,0,[0],[],,[0]
C18675,KEGG,"{u'e-': 40, u'C': 2, u'F': 1, u'H': 4, u'O': 1, u'N': 1}","InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)",1,"[3, 4]",[12.1],NC(=O)CF,"[-1, 0]"
C18676,KEGG,"{u'e-': 58, u'H': 7, u'C': 3, u'O': 2, u'Cl': 1}","InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2",1,"[6, 7]",[13.57],OCC(O)CCl,"[-1, 0]"
C18677,KEGG,"{u'e-': 170, u'C': 6, u'Cl': 4, u'H': 11, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3",0,[11],[],CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,[0]
C18678,KEGG,"{u'e-': 180, u'H': 18, u'C': 19, u'O': 6}","InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16?,18-,19-/m0/s1",5,"[13, 14, 15, 16, 17, 18]","[13.54, 12.66, 12.03, 9.36, 7.82]",C[C@]1(O)CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1,"[-5, -4, -3, -2, -1, 0]"
C18679,KEGG,"{u'e-': 170, u'H': 16, u'C': 19, u'O': 5}","InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17?,19-/m1/s1",5,"[11, 12, 13, 14, 15, 16]","[13.57, 12.77, 12.69, 9.36, 7.82]",CC1=CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1,"[-5, -4, -3, -2, -1, 0]"
C18680,KEGG,"{u'e-': 220, u'H': 21, u'C': 24, u'O': 6, u'N': 1}","InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1",2,"[19, 20, 21]","[8.47, 7.87]",CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1c(c(O)cc(C)c1)C1=C2C(=O)c2c(cccc2O)C1=O,"[-2, -1, 0]"
C18681,KEGG,"{u'e-': 250, u'H': 28, u'C': 25, u'O': 9}","InChI=1S/C25H28O9/c1-10-21(29)14(26)6-17(34-10)12-4-3-11-5-13-19(23(31)18(11)22(12)30)15(27)8-25(33)9-24(2,32)7-16(28)20(13)25/h3-5,10,14,17,20-21,26,29-33H,6-9H2,1-2H3/t10-,14-,17-,20?,21-,24+,25+/m1/s1",6,"[22, 23, 24, 25, 26, 27, 28]","[13.67, 13.13, 12.57, 12.0, 8.69, 7.54]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2cc3C4C(=O)C[C@](C)(O)C[C@@]4(O)CC(=O)c3c(O)c2c1O,"[-6, -5, -4, -3, -2, -1, 0]"
C18682,KEGG,"{u'e-': 168, u'H': 14, u'C': 19, u'O': 5}","InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,13,20-22H,7H2,1H3/t13-/m1/s1",2,"[12, 13, 14]","[8.64, 8.01]",Cc1cc2c(c(O)c1)C1=C([C@H](O)C2)C(=O)c2c(cccc2O)C1=O,"[-2, -1, 0]"
C18683,KEGG,"{u'e-': 238, u'H': 24, u'C': 25, u'O': 8}","InChI=1S/C25H24O8/c1-10-6-12-8-15(27)21-22(19(12)14(26)7-10)24(30)13-4-3-5-17(20(13)25(21)31)33-18-9-16(28)23(29)11(2)32-18/h3-7,11,15-16,18,23,26-29H,8-9H2,1-2H3/t11-,15-,16-,18+,23-/m1/s1",2,"[22, 23, 24]","[13.11, 8.44]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1cccc2c1C(=O)C1=C(C2=O)c2c(C[C@H]1O)cc(C)cc2O,"[-2, -1, 0]"
C18684,KEGG,"{u'e-': 316, u'H': 34, u'C': 31, u'O': 12}","InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12-,13-,17-,18-,19-,21+,22?,28-,31?/m1/s1",4,"[30, 31, 32, 33, 34]","[13.8, 13.05, 8.84, 8.22]",C[C@H]1OC(C[C@@H](O)[C@@H]1O)OC1[C@@H](C)O[C@H](C[C@H]1O)Oc1c2C(=O)C3=C(C(=O)c2c(O)cc1)c1c(C[C@H]3O)cc(C)cc1O,"[-4, -3, -2, -1, 0]"
C18685,KEGG,"{u'e-': 378, u'H': 44, u'C': 37, u'O': 14}","InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3/t15-,16+,17+,19-,22+,23+,25+,26-,27-,28?,34+,37?/m0/s1",4,"[40, 41, 42, 43, 44]","[13.71, 13.07, 8.84, 8.22]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1CC(OC2[C@@H](C)O[C@H](C[C@H]2O)Oc2c3C(=O)C4=C(C(=O)c3c(O)cc2)c2c(C[C@H]4O)cc(C)cc2O)O[C@H](C)[C@H]1O,"[-4, -3, -2, -1, 0]"
C18686,KEGG,"{u'e-': 122, u'C': 5, u'Cl': 1, u'H': 12, u'O': 2, u'P': 1, u'S': 2}","InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3",0,[12],[],CCOP(=S)(OCC)SCCl,[0]
C18687,KEGG,"{u'e-': 130, u'C': 8, u'H': 19, u'O': 2, u'P': 1, u'S': 2}","InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3",0,[19],[],CCCSP(=O)(OCC)SCCC,[0]
C18688,KEGG,"{u'e-': 118, u'H': 13, u'C': 7, u'O': 6, u'P': 1}","InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+",0,[13],[],COC(=O)/C=C(\C)/OP(=O)(OC)OC,[0]
C18689,KEGG,"{u'e-': 158, u'C': 10, u'Cl': 1, u'H': 19, u'O': 5, u'N': 1, u'P': 1}","InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-",0,[19],[],CCN(CC)C(=O)/C(=C(\C)/OP(=O)(OC)OC)/Cl,[0]
C18690,KEGG,"{u'e-': 138, u'C': 7, u'H': 17, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",0,[17],[],CCOP(=S)(OCC)SCSCC,[0]
C18691,KEGG,"{u'e-': 170, u'C': 8, u'H': 20, u'O': 5, u'P': 2, u'S': 2}","InChI=1S/C8H20O5P2S2/c1-5-10-14(16,8-9-4)13-15(17,11-6-2)12-7-3/h5-8H2,1-4H3",0,[20],[],CCOP(=S)(COC)OP(=S)(OCC)OCC,[0]
C18692,KEGG,"{u'e-': 170, u'C': 13, u'H': 23, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3",0,"[23, 24]",[0.56],CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C,"[0, 1]"
C18693,KEGG,"{u'e-': 154, u'C': 9, u'H': 21, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",0,[21],[],CCOP(=S)(OCC)SCSC(C)(C)C,[0]
C18694,KEGG,"{u'e-': 268, u'H': 22, u'C': 31, u'O': 3, u'Br': 1}","InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2",0,"[22, 23]",[5.79],[O-]c1c(C2CC(Cc3ccccc23)c2ccc(cc2)c2ccc(Br)cc2)c(=O)oc2ccccc12,"[-1, 0]"
C18695,KEGG,"{u'e-': 276, u'C': 31, u'H': 22, u'O': 2, u'S': 1, u'Br': 1}","InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2",0,"[22, 23]",[6.07],[O-]c1c(C2CC(Cc3ccccc23)c2ccc(cc2)c2ccc(Br)cc2)c(=O)sc2ccccc12,"[-1, 0]"
C18696,KEGG,"{u'e-': 282, u'H': 24, u'C': 33, u'O': 4, u'F': 3}","InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2",0,"[24, 25]",[5.55],[O-]c1c(C2CC(Cc3ccccc23)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12,"[-1, 0]"
C18697,KEGG,"{u'e-': 276, u'C': 14, u'F': 3, u'H': 7, u'O': 4, u'N': 3, u'Br': 3}","InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3",0,[7],[],CN(c1c(Br)cc(Br)cc1Br)c1c(cc(cc1N(=O)=O)N(=O)=O)C(F)(F)F,[0]
C18698,KEGG,"{u'e-': 178, u'H': 15, u'C': 23, u'O': 3}","InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H",0,"[15, 16]",[4.18],O=C(C(c1ccccc1)c1ccccc1)[C-]1C(=O)c2ccccc2C1=O,"[-1, 0]"
C18699,KEGG,"{u'e-': 176, u'H': 28, u'C': 18, u'O': 4, u'N': 1}","InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1",0,"[28, 29, 30, 31]","[6.09, 4.12, 1.61]",CC/C=C\C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-])CCC1=O,"[-1, 0, 1, 2]"
C18700,KEGG,"{u'e-': 122, u'H': 17, u'C': 9, u'S': 1, u'N': 5}","InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",2,"[15, 16, 17]","[8.9, 7.49]",CCNc1nc(NC(C)C)nc(SC)n1,"[-2, -1, 0]"
C18701,KEGG,"{u'e-': 154, u'C': 12, u'Cl': 2, u'H': 11, u'O': 2, u'N': 3}","InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2",0,"[11, 12]",[2.24],Clc1cc(Cl)c(cc1)C1(Cn2cncn2)OCCO1,"[0, 1]"
C18702,KEGG,"{u'e-': 166, u'C': 9, u'Cl': 1, u'H': 10, u'O': 5, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3",0,[10],[],COP(=O)(OC)SCn1c(=O)oc2c1ncc(Cl)c2,[0]
C18703,KEGG,"{u'e-': 210, u'C': 14, u'H': 24, u'O': 4, u'N': 1, u'P': 1, u'S': 3}","InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3",1,"[23, 24]",[10.18],CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,"[-1, 0]"
C18704,KEGG,"{u'e-': 188, u'C': 13, u'Cl': 2, u'H': 12, u'O': 1, u'N': 3, u'Br': 1}","InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2",0,"[12, 13]",[2.26],Clc1cc(Cl)c(cc1)C1(Cn2cncn2)CC(Br)CO1,"[0, 1]"
C18705,KEGG,"{u'e-': 216, u'H': 33, u'C': 24, u'O': 4, u'N': 1}","InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+",0,"[33, 34, 35]","[5.47, 1.83]",CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(C(=NOCC)CC)C(=O)C2)c1C,"[0, 1, 2]"
C18706,KEGG,"{u'e-': 42, u'H': 12, u'C': 4, u'N': 1}","InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",1,"[11, 12]",[10.44],CCC(C)[NH3+],"[0, 1]"
C18707,KEGG,"{u'e-': 158, u'H': 11, u'C': 8, u'O': 6, u'Cl': 3}","InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3?,4-,5-,6?,7-/m1/s1",2,"[9, 10, 11]","[13.57, 12.8]",OC[C@@H](O)[C@H]1OC2O[C@@H](O[C@@H]2C1O)C(Cl)(Cl)Cl,"[-2, -1, 0]"
C18708,KEGG,"{u'e-': 194, u'H': 32, u'C': 19, u'P': 1, u'Cl': 2}","InChI=1S/C19H32Cl2P.ClH/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H/q+1;/p-1",0,[32],[],CCCC[P+](CCCC)(CCCC)Cc1c(Cl)cc(Cl)cc1,[1]
C18709,KEGG,"{u'e-': 200, u'H': 15, u'C': 20, u'O': 8}","InChI=1S/C20H16O8/c1-8(21)2-13(23)17-11(6-15(25)26)4-9-3-10-5-12(22)7-14(24)16(10)19(27)18(9)20(17)28/h3-5,7,22,24,27-28H,2,6H2,1H3,(H,25,26)",5,"[10, 11, 12, 13, 14, 15, 16]","[10.35, 9.77, 9.07, 8.39, 7.68, 3.6]",CC(=O)CC(=O)c1c(O)c2c(O)c3c(O)cc(O)cc3cc2cc1CC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C18710,KEGG,"{u'e-': 512, u'H': 61, u'C': 47, u'O': 21}","InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31?,32+,37-,38+,39-,42+,43-,46+,47?/m1/s1",6,"[55, 56, 57, 58, 59, 60, 61, 62]","[13.74, 13.33, 12.98, 12.55, 9.23, 7.82, 2.01]",CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C18711,KEGG,"{u'e-': 578, u'H': 74, u'C': 52, u'O': 24}","InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36?,37+,41+,42-,43-,44-,45+,49+,50?,51-,52+/m1/s1",8,"[66, 67, 68, 69, 70, 71, 72, 73, 74]","[13.78, 13.35, 13.0, 12.57, 10.97, 9.68, 9.05, 7.83]",CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(=O)C,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C18712,KEGG,"{u'e-': 27, u'Cu': 1}",InChI=1S/Cu.2H2O/h;2*1H2/q+2;;/p-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Cu+2],"[2, 3, 4, 5, 6]"
C18713,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C18714,KEGG,"{u'e-': 28, u'Cu': 1}",InChI=1S/2Cu.O/q2*+1;-2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Cu+],"[1, 2, 3, 4, 5]"
C18715,KEGG,"{u'e-': 216, u'C': 22, u'Cl': 2, u'H': 19, u'O': 3, u'N': 1}","InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1",1,"[18, 19]",[10.62],CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cc(Oc2ccccc2)ccc1,"[-1, 0]"
C18716,KEGG,"{u'e-': 168, u'H': 11, u'C': 15, u'O': 4, u'Cl': 2}","InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)",0,"[11, 12]",[2.92],CC(Oc1ccc(Oc2c(Cl)cc(Cl)cc2)cc1)C(=O)[O-],"[-1, 0]"
C18717,KEGG,"{u'e-': 132, u'H': 17, u'C': 17, u'N': 2}","InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1",0,[17],[],Cn1c(cc(c2ccccc2)[n+]1C)c1ccccc1,[1]
C18718,KEGG,"{u'e-': 136, u'C': 13, u'Cl': 1, u'H': 18, u'O': 2, u'N': 1}","InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3",0,[18],[],COCCN(C(=O)CCl)c1c(C)cccc1C,[0]
C18719,KEGG,"{u'e-': 110, u'H': 10, u'C': 6, u'S': 2, u'O': 4}","InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3",0,[10],[],CC1=C(C)S(=O)(=O)CCS1(=O)=O,[0]
C18720,KEGG,"{u'e-': 170, u'C': 15, u'Cl': 2, u'H': 17, u'O': 1, u'N': 3}","InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+",1,"[16, 17, 18]","[13.67, 1.91]",CC(C)(C)C(O)/C(=C\c1c(Cl)cc(Cl)cc1)/n1cncn1,"[-1, 0, 1]"
C18721,KEGG,"{u'e-': 172, u'H': 18, u'C': 14, u'O': 7, u'N': 2}","InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3",0,[18],[],CCC(C)c1c(OC(=O)OC(C)C)c(cc(c1)N(=O)=O)N(=O)=O,[0]
C18722,KEGG,"{u'e-': 128, u'H': 17, u'C': 16, u'O': 1, u'N': 1}","InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3",0,[17],[],CN(C)C(=O)C(c1ccccc1)c1ccccc1,[0]
C18723,KEGG,"{u'e-': 128, u'H': 30, u'C': 13, u'N': 3}","InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)",1,"[29, 30]",[12.27],CCCCCCCCCCCCNC(=[NH2+])N,"[0, 1]"
C18724,KEGG,"{u'e-': 98, u'H': 8, u'C': 8, u'O': 5}","InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2",0,"[8, 9, 10]","[5.55, 3.5]",[O-]C(=O)C1C2CCC(O2)C1C(=O)[O-],"[-2, -1, 0]"
C18725,KEGG,"{u'e-': 202, u'C': 9, u'H': 22, u'O': 4, u'P': 2, u'S': 4}","InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3",0,[22],[],CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,[0]
C18726,KEGG,"{u'e-': 152, u'H': 32, u'C': 19, u'N': 1}","InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3",1,"[31, 32]",[10.08],CC(C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C,"[0, 1]"
C18727,KEGG,"{u'e-': 164, u'H': 22, u'C': 20, u'O': 1, u'N': 2}","InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3",0,"[22, 23]",[2.51],CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,"[0, 1]"
C18728,KEGG,"{u'e-': 41, u'H': 5, u'C': 6}","InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1",0,[5],[],[c]1ccccc1,[0]
C18729,KEGG,"{u'e-': 41, u'H': 5, u'C': 6}",InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1,0,[5],[],[c]1ccccc1,[0]
C18730,KEGG,"{u'e-': 182, u'C': 12, u'F': 3, u'H': 13, u'Cl': 1, u'O': 4, u'N': 3}","InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3",0,[13],[],CCCN(CCCl)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[0]
C18731,KEGG,"{u'e-': 186, u'C': 14, u'F': 4, u'H': 13, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3",1,"[12, 13]",[12.58],CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1,"[-1, 0]"
C18732,KEGG,"{u'e-': 212, u'C': 16, u'F': 3, u'H': 8, u'Cl': 1, u'O': 7, u'N': 1}","InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)",0,"[8, 9]",[2.11],[O-]C(=O)COC(=O)c1c(ccc(Oc2c(Cl)cc(cc2)C(F)(F)F)c1)N(=O)=O,"[-1, 0]"
C18733,KEGG,"{u'e-': 164, u'C': 16, u'F': 2, u'H': 15, u'N': 3, u'Si': 1}","InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3",0,"[15, 16]",[2.32],C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,"[0, 1]"
C18734,KEGG,"{u'e-': 156, u'C': 16, u'F': 2, u'H': 13, u'O': 1, u'N': 3}","InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2",1,"[12, 13, 14]","[12.56, 2.26]",OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,"[-1, 0, 1]"
C18735,KEGG,"{u'e-': 158, u'C': 12, u'F': 3, u'H': 11, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2",0,[11],[],FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,[0]
C18736,KEGG,"{u'e-': 222, u'C': 15, u'F': 3, u'H': 9, u'Cl': 1, u'O': 6, u'N': 2, u'S': 1}","InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)",0,"[9, 10]",[4.34],CS(=O)(=O)N=C([O-])c1c(ccc(Oc2c(Cl)cc(cc2)C(F)(F)F)c1)N(=O)=O,"[-1, 0]"
C18737,KEGG,"{u'e-': 96, u'H': 8, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)",1,"[7, 8, 9]","[10.11, 3.93]",[nH]1c2ccccc2nc1c1ccco1,"[-1, 0, 1]"
C18738,KEGG,"{u'e-': 144, u'H': 6, u'C': 6, u'Cl': 6}",InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,0,[6],[],ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,[0]
C18739,KEGG,"{u'e-': 154, u'C': 14, u'Cl': 2, u'H': 15, u'O': 1, u'N': 2}","InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2",0,"[15, 16]",[6.77],Clc1cc(Cl)c(cc1)C(Cn1cc[nH+]c1)OCC=C,"[1, 2]"
C18740,KEGG,"{u'e-': 236, u'C': 15, u'I': 2, u'H': 17, u'O': 2, u'N': 1}","InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3",0,[17],[],CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N,[0]
C18741,KEGG,"{u'e-': 128, u'C': 11, u'Cl': 1, u'H': 13, u'O': 2, u'S': 1}","InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3",0,[13],[],CCSC(=O)COc1c(C)cc(Cl)cc1,[0]
C18742,KEGG,"{u'e-': 112, u'H': 10, u'C': 10, u'O': 3, u'Cl': 1}","InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)",0,"[10, 11]",[3.47],CC(Oc1c(C)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C18743,KEGG,"{u'e-': 160, u'C': 11, u'F': 3, u'H': 12, u'O': 3, u'N': 2, u'S': 1}","InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)",0,"[12, 13, 14, 15]","[4.73, 3.94, 1.35]",CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,"[-1, 0, 1, 2]"
C18744,KEGG,"{u'e-': 96, u'H': 16, u'C': 8, u'O': 4}","InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3",0,[16],[],CC1OC(C)OC(C)OC(C)O1,[0]
C18745,KEGG,"{u'e-': 126, u'C': 7, u'H': 13, u'O': 5, u'P': 1, u'S': 1}","InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+",0,[13],[],COC(=O)/C(=C/OP(=S)(OC)OC)/C,[0]
C18746,KEGG,"{u'e-': 136, u'C': 9, u'H': 11, u'O': 4, u'N': 1, u'S': 2}","InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)",0,"[11, 12, 13]","[3.93, 2.49]",CNC(=O)Sc1ccc(OS(=O)(=O)C)cc1,"[0, 1, 2]"
C18747,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)",0,"[11, 12, 13]","[4.03, 2.47]",CNC(=O)Oc1cccc(C)c1,"[0, 1, 2]"
C18748,KEGG,"{u'e-': 110, u'H': 6, u'C': 4, u'S': 4, u'N': 2}","InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2",2,"[4, 5, 6, 7, 8]","[12.44, 11.69, 4.66, 3.98]",[S-]C(=S)NCCNC(=S)[S-],"[-4, -3, -2, -1, 0]"
C18749,KEGG,"{u'e-': 182, u'C': 4, u'Cl': 2, u'H': 7, u'O': 4, u'P': 1, u'Br': 2}","InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3",0,[7],[],COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,[0]
C18750,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 3}","InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)",0,"[9, 10]",[4.0],[O-]C(=O)COc1cc2ccccc2cc1,"[-1, 0]"
C18751,KEGG,"{u'e-': 114, u'H': 3, u'C': 6, u'N': 1, u'Cl': 4}","InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H",0,[3],[],Clc1cccc(n1)C(Cl)(Cl)Cl,[0]
C18752,KEGG,"{u'e-': 116, u'C': 11, u'H': 19, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3",0,[19],[],CCCCCCCCn1sccc1=O,[0]
C18753,KEGG,"{u'e-': 148, u'H': 18, u'C': 14, u'O': 4, u'N': 2}","InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3",0,[18],[],COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C,[0]
C18754,KEGG,"{u'e-': 176, u'C': 10, u'Cl': 4, u'H': 9, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2",0,[9],[],ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,[0]
C18755,KEGG,"{u'e-': 112, u'C': 10, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3",0,[21],[],CCCCN(CC)C(=O)SCCC,[0]
C18756,KEGG,"{u'e-': 164, u'C': 11, u'H': 12, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3",0,[12],[],COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,[0]
C18757,KEGG,"{u'e-': 156, u'C': 12, u'H': 15, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+",0,[15],[],CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,[0]
C18758,KEGG,"{u'e-': 190, u'C': 14, u'H': 28, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3",0,[28],[],CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,[0]
C18759,KEGG,"{u'e-': 112, u'C': 11, u'Cl': 1, u'H': 14, u'O': 1, u'N': 1}","InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",0,[14],[],CC(C)N(C(=O)CCl)c1ccccc1,[0]
C18760,KEGG,"{u'e-': 136, u'C': 14, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",0,[21],[],CCCN(CCC)C(=O)SCc1ccccc1,[0]
C18761,KEGG,"{u'e-': 196, u'C': 14, u'H': 20, u'O': 5, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3",0,[20],[],CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,[0]
C18762,KEGG,"{u'e-': 178, u'C': 14, u'H': 17, u'O': 4, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3",0,[17],[],CCOP(=S)(OCC)Oc1nn(c(=O)cc1)c1ccccc1,[0]
C18763,KEGG,"{u'e-': 178, u'C': 17, u'Cl': 1, u'H': 12, u'O': 4, u'N': 2}","InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)",0,"[12, 13, 14]","[2.79, 0.06]",CC(Oc1ccc(Oc2nc3ccc(Cl)cc3nc2)cc1)C(=O)[O-],"[-1, 0, 1]"
C18764,KEGG,"{u'e-': 224, u'C': 22, u'Cl': 1, u'H': 21, u'O': 5, u'N': 2}","InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3",0,"[21, 22]",[0.06],CC(Oc1ccc(Oc2nc3ccc(Cl)cc3nc2)cc1)C(=O)OCC1CCCO1,"[0, 1]"
C18765,KEGG,"{u'e-': 42, u'O': 3, u'Cl': 1}","InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1",0,[0],[],[O-][Cl](=O)=O,[-1]
C18766,KEGG,"{u'e-': 258, u'C': 10, u'F': 17, u'H': 5, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3",0,"[5, 6]",[3.64],CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"[-1, 0]"
C18767,KEGG,"{u'e-': 112, u'H': 2, u'C': 7, u'O': 2, u'Cl': 3}","InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)",0,"[2, 3]",[1.9],[O-]C(=O)c1c(Cl)ccc(Cl)c1Cl,"[-1, 0]"
C18768,KEGG,"{u'e-': 122, u'H': 19, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",2,"[17, 18, 19]","[9.8, 7.38]",CCNc1nc(NC(C)(C)C)nc(OC)n1,"[-2, -1, 0]"
C18769,KEGG,"{u'e-': 178, u'H': 27, u'C': 20, u'O': 3, u'N': 1}","InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+",0,"[27, 28, 29]","[5.73, 2.2]",CCON=C(CC)C1C(=O)CC(CC1=O)c1c(C)cc(C)cc1C,"[0, 1, 2]"
C18770,KEGG,"{u'e-': 168, u'C': 13, u'H': 22, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3",0,[22],[],CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,[0]
C18771,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)",0,"[13, 14, 15]","[4.16, 2.59]",CNC(=O)Oc1cc(C)cc(C)c1,"[0, 1, 2]"
C18772,KEGG,"{u'e-': 174, u'H': 25, u'C': 17, u'O': 5, u'N': 1}","InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+",1,"[24, 25, 26]","[10.61, 2.52]",CCC/C(=N\OCC=C)/C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,"[-1, 0, 1]"
C18773,KEGG,"{u'e-': 50, u'H': 2, u'S': 1, u'O': 3, u'N': 1}","InChI=1S/H3NO3S.H3N/c1-5(2,3)4;/h(H3,1,2,3,4);1H3",0,[2],[],NS(=O)(=O)[O-],[-1]
C18774,KEGG,"{u'e-': 136, u'H': 16, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3",1,"[15, 16, 17]","[12.84, 1.08]",COc1ccc(cc1)C(O)(C1CC1)c1cncnc1,"[-1, 0, 1]"
C18775,KEGG,"{u'e-': 124, u'C': 9, u'Cl': 1, u'H': 5, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)",0,"[5, 6]",[3.1],[O-]C(=O)Cn1c(=O)sc2cccc(Cl)c12,"[-1, 0]"
C18776,KEGG,"{u'e-': 170, u'C': 13, u'H': 24, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)",1,"[23, 24, 25]","[8.8, 6.56]",CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,"[-1, 0, 1]"
C18777,KEGG,"{u'e-': 198, u'C': 13, u'Cl': 1, u'H': 9, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)",1,"[8, 9, 10, 11]","[9.96, 2.32, 0.84]",COc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])nc(Cl)c1,"[-3, -2, -1, 0]"
C18778,KEGG,"{u'e-': 246, u'H': 24, u'C': 25, u'O': 9}","InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1",3,"[21, 22, 23, 24]","[13.11, 8.84, 8.22]",C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1c2C(=O)C3=C(C(=O)c2c(O)cc1)c1c(C[C@H]3O)cc(C)cc1O,"[-3, -2, -1, 0]"
C18779,KEGG,"{u'e-': 96, u'C': 6, u'Cl': 2, u'H': 2, u'O': 2, u'N': 1}","InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)",0,"[2, 3]",[3.2],[O-]C(=O)c1c(Cl)ccc(Cl)n1,"[-1, 0]"
C18780,KEGG,"{u'e-': 118, u'C': 11, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3",0,[21],[],CCSC(=O)N(CC)C1CCCCC1,[0]
C18781,KEGG,"{u'e-': 208, u'C': 23, u'H': 32, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)",0,"[32, 33]",[0.27],CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C,"[0, 1]"
C18782,KEGG,"{u'e-': 108, u'C': 8, u'Cl': 2, u'H': 11, u'O': 1, u'N': 1}","InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2",0,[11],[],ClC(Cl)C(=O)N(CC=C)CC=C,[0]
C18783,KEGG,"{u'e-': 178, u'C': 15, u'Cl': 1, u'H': 19, u'O': 3, u'N': 4}","InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)",0,[19],[],CN(C)C(=O)Nc1cc(Cl)c(cc1)n1nc(oc1=O)C(C)(C)C,[0]
C18784,KEGG,"{u'e-': 114, u'H': 19, u'C': 11, u'O': 1, u'N': 3}","InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)",1,"[18, 19, 20]","[12.76, 2.1]",CCCCc1c(C)[nH]c(nc1=O)N(C)C,"[-1, 0, 1]"
C18785,KEGG,"{u'e-': 166, u'C': 11, u'F': 3, u'H': 13, u'O': 4, u'N': 4}","InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3",1,"[12, 13]",[12.33],CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,"[-1, 0]"
C18786,KEGG,"{u'e-': 158, u'H': 36, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3",1,"[35, 36]",[8.98],CC1C[NH+](CC(C)O1)C1CCCCCCCCCCC1,"[0, 1]"
C18787,KEGG,"{u'e-': 168, u'H': 34, u'C': 20, u'O': 1, u'N': 1}","InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+",1,"[33, 34]",[8.49],CC(C[NH+]1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C,"[0, 1]"
C18788,KEGG,"{u'e-': 166, u'C': 16, u'F': 1, u'H': 12, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/t10-/m1/s1",0,"[12, 13]",[3.55],C[C@@H](N(C(=O)c1ccccc1)c1cc(Cl)c(F)cc1)C(=O)[O-],"[-1, 0]"
C18789,KEGG,"{u'e-': 80, u'C': 3, u'H': 7, u'O': 4, u'N': 1, u'P': 1}","InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)",0,"[7, 8, 9]","[6.53, 4.09]",CCOP(=O)([O-])C(=O)N,"[-1, 0, 1]"
C18790,KEGG,"{u'e-': 260, u'C': 26, u'F': 3, u'H': 22, u'Cl': 1, u'O': 3, u'N': 2}","InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1",2,"[20, 21, 22, 23]","[12.99, 10.62, 0.58]",CC(C)[C@@H](Nc1c(Cl)cc(cc1)C(F)(F)F)C(=O)OC(C#N)c1cc(Oc2ccccc2)ccc1,"[-2, -1, 0, 1]"
C18791,KEGG,"{u'e-': 174, u'C': 18, u'Cl': 1, u'H': 19, u'O': 2, u'N': 2}","InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)",1,"[18, 19]",[13.67],CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,"[-1, 0]"
C18792,KEGG,"{u'e-': 144, u'H': 20, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)",0,"[20, 21, 22]","[5.82, 4.17]",CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1,"[0, 1, 2]"
C18793,KEGG,"{u'e-': 130, u'C': 9, u'H': 11, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",1,"[10, 11]",[12.1],CON(C)C(=O)Nc1ccc(Br)cc1,"[-1, 0]"
C18794,KEGG,"{u'e-': 112, u'C': 9, u'Cl': 1, u'H': 11, u'O': 2, u'N': 2}","InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",1,"[10, 11]",[12.12],CON(C)C(=O)Nc1ccc(Cl)cc1,"[-1, 0]"
C18795,KEGG,"{u'e-': 150, u'H': 25, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3",0,[25],[],CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O,[0]
C18796,KEGG,"{u'e-': 54, u'H': 9, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1",1,"[8, 9]",[12.48],CC[C@@](C)(O)C#N,"[-1, 0]"
C18797,KEGG,{},,0,[0],[],,[0]
C18798,KEGG,"{u'e-': 484, u'C': 36, u'H': 48, u'O': 19, u'N': 7, u'P': 1}","InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/t15-,16+,19-,20-,21+,22+,23+,26+,28-,29+,30+,35-/m0/s1",0,"[48, 49, 50, 51, 52, 53, 54]","[6.91, 4.32, 3.82, 3.38, 2.83, 1.75]",C[C@@H]1[C@H]2[C@H](C)Nc3c(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)c(=O)nc(N)[nH]3,"[-4, -3, -2, -1, 0, 1, 2]"
C18799,KEGG,"{u'e-': 486, u'C': 36, u'H': 50, u'O': 19, u'N': 7, u'P': 1}","InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1",1,"[49, 50, 51, 52, 53, 54, 55]","[7.02, 4.32, 3.82, 3.38, 2.83, 1.75]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)Nc2c(N1C)c(=O)nc(N)[nH]2,"[-5, -4, -3, -2, -1, 0, 1]"
C18800,KEGG,"{u'e-': 148, u'C': 14, u'Cl': 1, u'H': 16, u'O': 3, u'N': 1}","InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3",0,[16],[],Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl,[0]
C18801,KEGG,"{u'e-': 148, u'H': 15, u'C': 13, u'N': 3, u'Cl': 2}","InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3",0,"[15, 16]",[2.28],CCCC(Cn1cncn1)c1c(Cl)cc(Cl)cc1,"[0, 1]"
C18802,KEGG,"{u'e-': 478, u'C': 35, u'H': 48, u'O': 19, u'N': 7, u'P': 1}","InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1",1,"[47, 48, 49, 50, 51, 52, 53]","[7.07, 4.32, 3.82, 3.38, 2.83, 1.75]",C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1)[C@@H]1Nc2c(N[C@H]1C)[nH]c(N)nc2=O,"[-5, -4, -3, -2, -1, 0, 1]"
C18803,KEGG,"{u'e-': 200, u'C': 19, u'Cl': 1, u'H': 23, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3",0,"[23, 24]",[0.13],CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,"[0, 1]"
C18804,KEGG,"{u'e-': 152, u'C': 14, u'Cl': 2, u'H': 12, u'O': 1, u'N': 2}","InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14-",0,"[12, 13, 14]","[4.89, 1.58]",CO/N=C(/Cc1cnccc1)\c1c(Cl)cc(Cl)cc1,"[0, 1, 2]"
C18805,KEGG,"{u'e-': 168, u'C': 13, u'Cl': 1, u'H': 10, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1",0,"[10, 11, 12]","[2.21, 0.71]",COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1,"[-1, 0, 1]"
C18806,KEGG,"{u'e-': 122, u'C': 10, u'Cl': 2, u'H': 4, u'O': 2, u'N': 1}","InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)",0,"[4, 5, 6]","[3.57, 0.17]",[O-]C(=O)c1c2ncc(Cl)cc2ccc1Cl,"[-1, 0, 1]"
C18807,KEGG,"{u'e-': 200, u'H': 27, u'C': 21, u'O': 5, u'N': 1}","InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+",0,"[27, 28, 29]","[5.28, 1.82]",CCOC(=O)OC1=C(C(=O)N[C@]21CC[C@@H](CC2)OC)c1c(C)ccc(C)c1,"[0, 1, 2]"
C18808,KEGG,"{u'e-': 80, u'C': 2, u'O': 2, u'Cl': 3}","InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1",0,"[0, 1]",[1.72],[O-]C(=O)C(Cl)(Cl)Cl,"[-1, 0]"
C18809,KEGG,"{u'e-': 242, u'C': 16, u'H': 20, u'O': 6, u'P': 2, u'S': 3}","InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3",0,[20],[],COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,[0]
C18810,KEGG,"{u'e-': 122, u'H': 16, u'C': 9, u'N': 5, u'Cl': 1}","InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",1,"[15, 16, 17, 18]","[7.95, 6.92, 3.71]",CCNc1nc(NC(C)(C)C)nc(Cl)n1,"[-1, 0, 1, 2]"
C18811,KEGG,"{u'e-': 130, u'H': 19, u'C': 10, u'S': 1, u'N': 5}","InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",2,"[17, 18, 19]","[10.43, 7.76]",CCNc1nc(NC(C)(C)C)nc(SC)n1,"[-2, -1, 0]"
C18812,KEGG,"{u'e-': 114, u'C': 9, u'H': 8, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)",1,"[7, 8, 9]","[11.08, 1.58]",O=C(Nc1cnns1)Nc1ccccc1,"[-1, 0, 1]"
C18813,KEGG,"{u'e-': 158, u'C': 10, u'Cl': 3, u'H': 16, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3",0,[16],[],CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,[0]
C18814,KEGG,"{u'e-': 122, u'H': 16, u'C': 9, u'N': 5, u'Cl': 1}","InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)",2,"[14, 15, 16, 17]","[7.87, 7.01, 3.63]",CCNc1nc(nc(Cl)n1)N(CC)CC,"[-2, -1, 0, 1]"
C18815,KEGG,"{u'e-': 168, u'C': 17, u'Cl': 1, u'H': 20, u'O': 1, u'N': 3}","InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-",1,"[19, 20, 21]","[13.33, 2.26]",CC1(C)CC/C(=C/c2ccc(Cl)cc2)/C1(O)Cn1cncn1,"[-1, 0, 1]"
C18816,KEGG,"{u'e-': 10, u'Al': 1}",InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6,1,"[-1, 0, 1, 2, 3]","[9.42, 4.58, 4.49, 4.07]",[Al+3],"[2, 3, 4, 5, 6]"
C18817,KEGG,"{u'e-': 112, u'C': 10, u'Cl': 1, u'H': 13, u'O': 1, u'N': 2}","InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",0,[13],[],CN(C)C(=O)Nc1cc(Cl)c(C)cc1,[0]
C18818,KEGG,"{u'e-': 216, u'C': 15, u'H': 18, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)",0,"[18, 19, 20]","[5.91, 4.62]",COCCOc1ccccc1S(=O)(=O)N=C([O-])Nc1nc(OC)nc(OC)n1,"[-1, 0, 1]"
C18819,KEGG,"{u'e-': 112, u'H': 8, u'C': 9, u'O': 4, u'Cl': 1}","InChI=1S/C9H9ClO4.Na/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13;/h1-3,11H,4-5H2,(H,12,13);/q;+1/p-1",0,"[8, 9]",[3.17],OCc1c(OCC(=O)[O-])ccc(Cl)c1,"[-1, 0]"
C18820,KEGG,"{u'e-': 170, u'C': 9, u'F': 1, u'H': 11, u'Cl': 2, u'O': 2, u'N': 2, u'S': 2}","InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3",0,[11],[],CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,[0]
C18821,KEGG,"{u'e-': 206, u'C': 13, u'F': 1, u'H': 10, u'Cl': 2, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3",1,"[9, 10]",[8.76],CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl,"[-1, 0]"
C18822,KEGG,"{u'e-': 580, u'H': 74, u'C': 55, u'O': 22}","InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35?,37+,38+,39-,40-,41?,42-,43?,44?,50+,51+,54?,55?/m0/s1",6,"[68, 69, 70, 71, 72, 73, 74]","[13.97, 13.65, 13.26, 12.8, 8.84, 8.22]",C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1CC(OC2[C@@H](C)OC(C[C@H]2O)OC2CC[C@H](O[C@@H]3CC(OC4[C@@H](C)O[C@H](C[C@H]4O)Oc4c5C(=O)C6=C(C(=O)c5c(O)cc4)c4c(C[C@H]6O)cc(C)cc4O)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H](C)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C18823,KEGG,"{u'e-': 518, u'H': 64, u'C': 49, u'O': 20}","InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31?,33+,34-,35?,36-,37?,38?,44+,45+,48?,49?/m0/s1",5,"[59, 60, 61, 62, 63, 64]","[13.7, 13.28, 12.79, 8.84, 8.22]",C[C@@H]1O[C@H](CCC1OC1C[C@@H](O)C(OC2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@@H]1CC(OC2[C@@H](C)O[C@H](C[C@H]2O)Oc2c3C(=O)C4=C(C(=O)c3c(O)cc2)c2c(C[C@H]4O)cc(C)cc2O)O[C@H](C)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C18824,KEGG,"{u'e-': 448, u'H': 54, u'C': 43, u'O': 17}","InChI=1S/C43H54O17/c1-16-10-21-12-24(46)36-38(34(21)23(45)11-16)42(52)35-22(44)6-7-28(37(35)41(36)51)58-32-14-26(48)43(20(5)56-32)60-33-15-29(40(50)19(4)55-33)59-30-9-8-27(17(2)53-30)57-31-13-25(47)39(49)18(3)54-31/h6-7,10-11,17-20,24-27,29-33,39-40,43-50H,8-9,12-15H2,1-5H3/t17-,18+,19+,20+,24+,25+,26+,27?,29+,30-,31?,32-,33?,39+,40+,43?/m0/s1",5,"[49, 50, 51, 52, 53, 54]","[13.86, 13.34, 12.82, 8.84, 8.22]",C[C@@H]1O[C@H](CCC1OC1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1CC(OC2[C@@H](C)O[C@H](C[C@H]2O)Oc2c3C(=O)C4=C(C(=O)c3c(O)cc2)c2c(C[C@H]4O)cc(C)cc2O)O[C@H](C)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C18825,KEGG,"{u'e-': 146, u'H': 17, u'C': 12, u'O': 7}","InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7+,8-,12+/m0/s1",0,"[17, 18]",[3.05],CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C(=O)[O-],"[-1, 0]"
C18826,KEGG,"{u'e-': 206, u'C': 15, u'F': 5, u'H': 16, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3",0,[16],[],CSC(=O)c1c(CC(C)C)c(C(=O)SC)c(nc1C(F)F)C(F)(F)F,[0]
C18827,KEGG,"{u'e-': 172, u'C': 13, u'F': 3, u'H': 14, u'O': 4, u'N': 3}","InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3",0,[14],[],CCN(CC(=C)C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[0]
C18828,KEGG,"{u'e-': 114, u'H': 19, u'C': 11, u'O': 1, u'N': 3}","InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)",1,"[18, 19, 20]","[8.97, 0.32]",CCCCc1c(C)[nH]c(NCC)nc1=O,"[-1, 0, 1]"
C18829,KEGG,"{u'e-': 152, u'H': 18, u'C': 13, u'S': 1, u'O': 5}","InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3",0,[18],[],CCOC1Oc2c(cc(OS(=O)(=O)C)cc2)C1(C)C,[0]
C18830,KEGG,"{u'e-': 118, u'H': 21, u'C': 11, u'O': 3, u'N': 1}","InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3",0,[21],[],CCCCN(CCC(=O)OCC)C(=O)C,[0]
C18831,KEGG,"{u'e-': 202, u'C': 12, u'Cl': 5, u'H': 8, u'O': 2, u'N': 3}","InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3",0,[8],[],CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1c(Cl)cc(Cl)cc1,[0]
C18832,KEGG,"{u'e-': 114, u'H': 6, u'C': 10, u'N': 2, u'Cl': 2}",InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H,0,[6],[],Clc1cc(Cl)nc(n1)c1ccccc1,[0]
C18833,KEGG,"{u'e-': 106, u'H': 11, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)",0,"[11, 12, 13]","[4.18, 0.66]",Cc1c(cco1)C(=O)Nc1ccccc1,"[0, 1, 2]"
C18834,KEGG,"{u'e-': 468, u'C': 27, u'H': 39, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H44N7O19P3S/c1-4-5-14(25(39)40)26(41)57-9-8-29-16(35)6-7-30-23(38)20(37)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-19(52-54(42,43)44)18(36)24(51-15)34-13-33-17-21(28)31-12-32-22(17)34/h12-15,18-20,24,36-37H,4-11H2,1-3H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14?,15-,18-,19-,20?,24-/m1/s1",0,"[39, 40, 41, 42, 43, 44, 45, 46, 47]","[6.12, 5.56, 4.93, 4.14, 3.63, 3.06, 1.89, 0.82]",CCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C18835,KEGG,"{u'e-': 150, u'H': 13, u'C': 16, u'O': 5}","InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m1/s1",1,"[12, 13, 14]","[8.65, 3.73]",CC1=C2C(=Cc3c(c(O)ccc3)C2=O)C[C@H](CC(=O)[O-])O1,"[-2, -1, 0]"
C18836,KEGG,"{u'e-': 160, u'H': 15, u'C': 16, u'O': 6}","InChI=1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3",2,"[13, 14, 15, 16]","[8.45, 7.82, 6.85]",COc1cc(O)c(C(=O)c2c(OC)cc(O)cc2C)c([O-])c1,"[-3, -2, -1, 0]"
C18837,KEGG,"{u'e-': 176, u'H': 14, u'C': 16, u'O': 6, u'Cl': 1}","InChI=1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3",2,"[12, 13, 14, 15]","[8.14, 7.33, 5.76]",COc1c(Cl)c([O-])c(C(=O)c2c(OC)cc(O)cc2C)c(O)c1,"[-3, -2, -1, 0]"
C18838,KEGG,"{u'e-': 182, u'H': 15, u'C': 17, u'O': 6, u'Cl': 1}","InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1",0,[15],[],COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=CC(=O)C=C1OC)C,[0]
C18839,KEGG,"{u'e-': 582, u'H': 71, u'C': 53, u'O': 24}","InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24+,27+,28-,30?,31-,32-,33?,34+,35+,36?,37+,42+,43+,44-,45-,48+,49+,52+,53?/m1/s1",7,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[13.89, 13.49, 13.18, 12.88, 12.48, 9.23, 7.82, 2.01]",CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5CC(OC6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)C2(OC2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)[C-](C(=O)C)C1=O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C18840,KEGG,"{u'e-': 156, u'H': 13, u'C': 17, u'O': 5}","InChI=1S/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3",3,"[10, 11, 12, 13]","[9.02, 7.67, 7.07]",CCCc1cc([O-])cc2c1C(=O)c1c(cc(O)cc1O)C2=O,"[-4, -3, -2, -1]"
C18841,KEGG,"{u'e-': 164, u'H': 15, u'C': 18, u'O': 5}","InChI=1S/C18H16O5/c1-2-3-4-9-5-10(19)6-12-15(9)18(23)16-13(17(12)22)7-11(20)8-14(16)21/h5-8,19-21H,2-4H2,1H3",3,"[12, 13, 14, 15]","[9.02, 7.67, 7.07]",CCCCc1cc([O-])cc2c1C(=O)c1c(cc(O)cc1O)C2=O,"[-4, -3, -2, -1]"
C18842,KEGG,"{u'e-': 172, u'H': 17, u'C': 19, u'O': 5}","InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3",3,"[14, 15, 16, 17]","[9.02, 7.67, 7.07]",CC(C)CCc1cc([O-])cc2c1C(=O)c1c(cc(O)cc1O)C2=O,"[-4, -3, -2, -1]"
C18843,KEGG,"{u'e-': 172, u'H': 17, u'C': 19, u'O': 5}","InChI=1S/C19H18O5/c1-2-3-4-5-10-6-11(20)7-13-16(10)19(24)17-14(18(13)23)8-12(21)9-15(17)22/h6-9,20-22H,2-5H2,1H3",3,"[14, 15, 16, 17]","[9.02, 7.67, 7.07]",CCCCCc1cc([O-])cc2c1C(=O)c1c(cc(O)cc1O)C2=O,"[-4, -3, -2, -1]"
C18844,KEGG,"{u'e-': 488, u'H': 80, u'C': 46, u'O': 15, u'N': 2}","InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33?,34-,37?,38?,39-,40-,41-,42?,43+,44+,45?,46-/m1/s1",4,"[76, 77, 78, 79, 80]","[13.19, 12.55, 9.28, 7.88]",CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/C(OC2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)C(OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@H]1OC,"[-2, -1, 0, 1, 2]"
C18845,KEGG,"{u'e-': 386, u'H': 62, u'C': 37, u'O': 12, u'N': 1}","InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1",3,"[59, 60, 61, 62]","[13.31, 12.66, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,"[-2, -1, 0, 1]"
C18846,KEGG,"{u'e-': 378, u'H': 62, u'C': 37, u'O': 11, u'N': 1}","InChI=1/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1",3,"[59, 60, 61, 62]","[13.31, 12.66, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,"[-2, -1, 0, 1]"
C18847,KEGG,"{u'e-': 386, u'H': 62, u'C': 37, u'O': 12, u'N': 1}","InChI=1/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+/t21-,22+,23-,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1",4,"[58, 59, 60, 61, 62]","[13.39, 12.87, 12.35, 8.38]",CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,"[-3, -2, -1, 0, 1]"
C18848,KEGG,"{u'e-': 190, u'H': 30, u'C': 20, u'O': 5}","InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1",1,"[29, 30]",[7.9],C[C@H]1C[C@@H](C)C(=O)C=CC=C[C@H](C)[C@@H](C)OC(=O)CC(=O)[C@H](C)[C@H]1O,"[-1, 0]"
C18849,KEGG,"{u'e-': 214, u'C': 16, u'F': 4, u'H': 12, u'Cl': 1, u'O': 4, u'N': 3}","InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3",0,[12],[],CCN(Cc1c(Cl)cccc1F)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[0]
C18850,KEGG,"{u'e-': 182, u'C': 12, u'F': 3, u'H': 8, u'O': 3, u'N': 5, u'S': 1}","InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3",1,"[7, 8]",[8.8],COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F,"[-1, 0]"
C18851,KEGG,"{u'e-': 202, u'C': 12, u'F': 3, u'H': 10, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1",0,"[10, 11]",[3.53],COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,"[-1, 0]"
C18852,KEGG,"{u'e-': 166, u'C': 12, u'F': 2, u'H': 9, u'O': 2, u'N': 5, u'S': 1}","InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3",1,"[8, 9]",[8.8],Cc1nc2nc(nn2cc1)S(=O)(=O)Nc1c(F)cccc1F,"[-1, 0]"
C18853,KEGG,"{u'e-': 120, u'C': 10, u'F': 3, u'H': 11, u'O': 1, u'N': 2}","InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",0,[11],[],CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,[0]
C18854,KEGG,"{u'e-': 72, u'H': 1, u'C': 3, u'O': 2, u'F': 4}","InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)",0,"[1, 2]",[1.79],[O-]C(=O)C(F)(F)C(F)F,"[-1, 0]"
C18855,KEGG,"{u'e-': 238, u'C': 15, u'F': 3, u'H': 13, u'O': 7, u'N': 5, u'S': 1}","InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);;",1,"[12, 13, 14]","[7.66, 0.76]",COC(=O)c1c(nc(cc1)C(F)(F)F)S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1,"[-2, -1, 0]"
C18856,KEGG,"{u'e-': 118, u'H': 9, u'C': 14, u'O': 3}","InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)",1,"[8, 9, 10]","[12.68, 3.75]",OC1(C(=O)[O-])c2ccccc2c2ccccc12,"[-2, -1, 0]"
C18857,KEGG,"{u'e-': 170, u'C': 19, u'F': 3, u'H': 14, u'O': 1, u'N': 1}","InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3",0,[14],[],Cn1cc(c(=O)c(c1)c1cc(ccc1)C(F)(F)F)c1ccccc1,[0]
C18858,KEGG,"{u'e-': 128, u'C': 7, u'F': 1, u'H': 4, u'Cl': 2, u'O': 3, u'N': 2}","InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)",0,"[4, 5]",[2.41],Nc1c(Cl)c(F)nc(OCC(=O)[O-])c1Cl,"[-1, 0]"
C18859,KEGG,"{u'e-': 200, u'C': 14, u'F': 1, u'H': 12, u'Cl': 1, u'O': 3, u'N': 3, u'S': 2}","InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/b17-13-",0,"[12, 13, 14]","[3.19, 0.71]",[O-]C(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl,"[-1, 0, 1]"
C18860,KEGG,"{u'e-': 148, u'C': 9, u'Cl': 3, u'H': 4, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",0,[4],[],ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,[0]
C18861,KEGG,"{u'e-': 230, u'C': 16, u'F': 6, u'H': 7, u'Cl': 2, u'O': 3, u'N': 2}","InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)",0,"[7, 8, 9]","[4.28, 2.01]",FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)[N-]C(=O)c2c(F)cccc2F)cc1Cl,"[-1, 0, 1]"
C18862,KEGG,"{u'e-': 148, u'H': 30, u'C': 17, u'O': 2}","InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+",0,[30],[],CCOC(=O)C=C(C)/C=C/CC(C)CCCC(C)C,[0]
C18863,KEGG,"{u'e-': 106, u'H': 22, u'C': 10, u'S': 1, u'O': 1}","InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3",0,[22],[],CCCCCCCCSCCO,[0]
C18864,KEGG,"{u'e-': 138, u'H': 14, u'C': 13, u'O': 3, u'N': 3}","InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)",0,"[14, 15, 16]","[3.65, 1.36]",CC(C)C1(C)NC(=NC1=O)c1c(cccn1)C(=O)[O-],"[-1, 0, 1]"
C18865,KEGG,"{u'e-': 154, u'H': 18, u'C': 15, u'O': 3, u'N': 3}","InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)",0,"[18, 19, 20]","[3.67, 1.71]",CCc1cc(C(=O)[O-])c(nc1)C1=NC(=O)C(C)(N1)C(C)C,"[-1, 0, 1]"
C18866,KEGG,"{u'e-': 174, u'H': 28, u'C': 18, u'O': 3, u'N': 2}","InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1",0,"[28, 29, 30, 31]","[4.97, 4.28, 2.61]",CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)c1ccc(C)cc1,"[0, 1, 2, 3]"
C18867,KEGG,"{u'e-': 214, u'C': 14, u'Cl': 2, u'H': 13, u'O': 4, u'N': 5, u'S': 1}","InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3",1,"[12, 13]",[8.79],COc1nc2nc(nn2c(OC)c1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl,"[-1, 0]"
C18868,KEGG,"{u'e-': 146, u'H': 21, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3",0,[21],[],CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,[0]
C18869,KEGG,"{u'e-': 152, u'H': 12, u'C': 18, u'O': 3, u'N': 1}","InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)",0,"[12, 13, 14, 15]","[5.6, 3.09, 0.03]",[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12,"[-1, 0, 1, 2]"
C18870,KEGG,"{u'e-': 356, u'C': 20, u'H': 30, u'O': 12, u'N': 6, u'S': 2, u'Se': 1}","InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",0,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[5.55, 4.97, 3.97, 3.58, 3.28, 3.0, 2.7, 2.3]",[NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C18871,KEGG,"{u'e-': 196, u'C': 10, u'H': 16, u'O': 6, u'N': 3, u'S': 1, u'Se': 1}","InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20, 21]","[9.8, 9.19, 5.28, 3.75, 2.89, 1.44, 0.9]",[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C18872,KEGG,"{u'e-': 60, u'H': 9, u'C': 3, u'Se': 1}",InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1,0,[9],[],C[Se+](C)C,[1]
C18873,KEGG,"{u'e-': 156, u'H': 17, u'C': 14, u'O': 6, u'N': 1}","InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3",0,[17],[],CC(C)OC(=O)c1cc(cc(c1)C(=O)OC(C)C)N(=O)=O,[0]
C18874,KEGG,"{u'e-': 154, u'C': 12, u'F': 3, u'H': 9, u'Cl': 1, u'O': 1, u'N': 3}","InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3",0,[9],[],CNc1c(Cl)c(=O)n(nc1)c1cccc(c1)C(F)(F)F,[0]
C18875,KEGG,"{u'e-': 246, u'C': 17, u'F': 8, u'H': 8, u'Cl': 1, u'O': 4, u'N': 2}","InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)",0,"[8, 9, 10]","[4.53, 2.23]",FC(OC(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)[N-]C(=O)c2c(F)cccc2F)cc1,"[-1, 0, 1]"
C18876,KEGG,"{u'e-': 262, u'C': 17, u'F': 9, u'H': 6, u'Cl': 2, u'O': 3, u'N': 2}","InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)",0,"[6, 7, 8]","[4.07, 1.88]",FC(C(F)(F)F)C(F)(F)Oc1c(Cl)c(F)c(NC(=O)[N-]C(=O)c2c(F)cccc2F)cc1Cl,"[-1, 0, 1]"
C18877,KEGG,"{u'e-': 182, u'C': 12, u'H': 18, u'O': 6, u'N': 4, u'S': 1}","InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)",1,"[17, 18]",[9.9],CCCN(CCC)c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O,"[-1, 0]"
C18878,KEGG,"{u'e-': 122, u'H': 12, u'C': 12, u'O': 3, u'N': 2}","InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11-",0,"[12, 13]",[0.45],N#C/C(=N/OCC1OCCO1)/c1ccccc1,"[0, 1]"
C18879,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2/p-2",1,"[6, 7, 8]","[9.36, 4.83]",Oc1c2ncccc2ccc1,"[-1, 0, 1]"
C18880,KEGG,"{u'e-': 184, u'H': 30, u'C': 19, u'O': 5}","InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3",0,[30],[],CCCCOCCOCCOCc1cc2c(OCO2)cc1CCC,[0]
C18881,KEGG,"{u'e-': 184, u'C': 15, u'F': 3, u'H': 11, u'Cl': 1, u'O': 4, u'N': 1}","InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3",0,[11],[],CCOc1c(ccc(Oc2c(Cl)cc(cc2)C(F)(F)F)c1)N(=O)=O,[0]
C18882,KEGG,"{u'e-': 128, u'C': 13, u'Cl': 1, u'H': 18, u'O': 1, u'N': 1}","InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)",0,"[18, 19, 20]","[5.18, 1.68]",CCCC(C)C(=O)Nc1cc(Cl)c(C)cc1,"[0, 1, 2]"
C18883,KEGG,"{u'e-': 230, u'C': 14, u'F': 4, u'H': 8, u'O': 7, u'N': 4, u'S': 1}","InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)",1,"[7, 8, 9, 10]","[9.96, 2.29, 0.68]",[O-]C(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1,"[-3, -2, -1, 0]"
C18884,KEGG,"{u'e-': 182, u'C': 13, u'F': 3, u'H': 17, u'O': 4, u'N': 4}","InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3",1,"[16, 17]",[12.33],CCCN(CCC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,"[-1, 0]"
C18885,KEGG,"{u'e-': 104, u'H': 21, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)",1,"[20, 21, 22, 23]","[9.63, 4.78, 3.22]",CCCOC(=O)NCCC[NH+](C)C,"[0, 1, 2, 3]"
C18886,KEGG,"{u'e-': 232, u'C': 22, u'Cl': 1, u'H': 22, u'O': 5, u'N': 3}","InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1",0,"[22, 23, 24]","[2.89, 0.05]",C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3nc2)cc1)C(=O)OCCON=C(C)C,"[0, 1, 2]"
C18887,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)",0,"[13, 14]",[3.96],CC(C)OC(=O)Nc1ccccc1,"[0, 1]"
C18888,KEGG,"{u'e-': 178, u'C': 14, u'Cl': 2, u'H': 15, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)",2,"[13, 14, 15, 16]","[13.25, 10.92, 0.58]",OC(Cn1[nH]cnc1=S)(Cc1ccccc1Cl)C1(Cl)CC1,"[-2, -1, 0, 1]"
C18889,KEGG,"{u'e-': 200, u'C': 12, u'H': 12, u'O': 7, u'N': 6, u'S': 1}","InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)",1,"[11, 12, 13, 14]","[10.35, 3.2, 1.06]",COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(cnn2C)C(=O)[O-])n1,"[-3, -2, -1, 0]"
C18890,KEGG,"{u'e-': 182, u'H': 16, u'C': 16, u'O': 6, u'N': 3}","InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/b19-9+",0,"[16, 17, 18]","[2.86, 1.37]",CO/N=C(\C)/c1c(C(=O)[O-])c(Oc2nc(OC)cc(OC)n2)ccc1,"[-1, 0, 1]"
C18891,KEGG,"{u'e-': 114, u'C': 11, u'Cl': 1, u'H': 7, u'O': 2, u'N': 1}","InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)",0,"[7, 8, 9]","[3.63, 2.43]",Cc1cc2ccc(Cl)c(C(=O)[O-])c2nc1,"[-1, 0, 1]"
C18892,KEGG,"{u'e-': 156, u'C': 15, u'F': 1, u'H': 8, u'Cl': 2, u'O': 1, u'N': 1}",InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H,0,"[8, 9]",[3.93],Fc1ccc(Oc2c3c(Cl)cc(Cl)cc3ncc2)cc1,"[0, 1]"
C18893,KEGG,"{u'e-': 152, u'C': 9, u'H': 17, u'O': 5, u'N': 1, u'Se': 1}","InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1",1,"[16, 17, 18, 19]","[12.93, 5.43, 1.62]",C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C,"[-1, 0, 1, 2]"
C18894,KEGG,"{u'e-': 408, u'H': 70, u'C': 42, u'O': 10, u'N': 1}","InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37?,39+,40-,41-,42+/m1/s1",1,"[69, 70]",[8.56],CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@H]4C5CC(=O)O[C@@H](CC)CCC[C@H](OC6CC[C@@H]([C@@H](C)O6)[NH+](C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC,"[0, 1]"
C18895,KEGG,"{u'e-': 182, u'C': 14, u'H': 12, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)",1,"[11, 12, 13, 14]","[9.96, 2.39, 1.26]",Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)[O-])n1,"[-3, -2, -1, 0]"
C18896,KEGG,"{u'e-': 128, u'H': 23, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3",0,[23],[],CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,[0]
C18897,KEGG,"{u'e-': 128, u'C': 6, u'Cl': 4, u'H': 1, u'O': 2, u'N': 1}",InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,0,[1],[],Clc1cc(Cl)c(Cl)c(c1Cl)N(=O)=O,[0]
C18898,KEGG,"{u'e-': 152, u'C': 16, u'H': 25, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3",0,[25],[],CCC(C)N(C(C)CC)C(=O)SCc1ccccc1,[0]
C18899,KEGG,"{u'e-': 178, u'C': 10, u'F': 1, u'H': 13, u'Cl': 2, u'O': 2, u'N': 2, u'S': 2}","InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3",0,[13],[],CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1,[0]
C18900,KEGG,"{u'e-': 198, u'C': 14, u'H': 13, u'O': 6, u'N': 5, u'S': 1}","InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)",0,"[13, 14, 15, 16]","[5.88, 2.04, 0.74]",COc1nc(C)nc(n1)N(C)C(=NS(=O)(=O)c1ccccc1C(=O)[O-])[O-],"[-2, -1, 0, 1]"
C18901,KEGG,"{u'e-': 254, u'C': 17, u'F': 3, u'H': 18, u'O': 6, u'N': 6, u'S': 1}","InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)",1,"[17, 18, 19]","[9.22, 1.09]",COC(=O)c1cccc(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(nc(OCC(F)(F)F)n1)N(C)C,"[-2, -1, 0]"
C18902,KEGG,"{u'e-': 60, u'H': 3, u'C': 1, u'Se': 1, u'O': 2}","InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)",0,"[3, 4]",[1.5],C[Se](=O)[O-],"[-1, 0]"
C18903,KEGG,"{u'e-': 174, u'C': 14, u'Cl': 3, u'H': 16, u'O': 2, u'N': 1}","InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)",1,"[15, 16, 17]","[7.26, 1.05]",CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,"[-1, 0, 1]"
C18904,KEGG,"{u'e-': 88, u'H': 5, u'C': 4, u'Se': 1, u'O': 3}","InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",0,"[5, 6]",[2.16],C[Se]CC(=O)C(=O)[O-],"[-1, 0]"
C18905,KEGG,"{u'e-': 98, u'C': 4, u'H': 9, u'O': 3, u'N': 1, u'Se': 1}","InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1",1,"[8, 9, 10]","[8.24, 1.51]",C[Se](=O)C[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C18906,KEGG,"{u'e-': 118, u'C': 7, u'H': 14, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",0,"[14, 15, 16, 17]","[3.14, 1.11, 0.16]",CNC(=O)O/N=C/C(C)(C)S(=O)(=O)C,"[0, 1, 2, 3]"
C18907,KEGG,"{u'e-': 156, u'C': 13, u'I': 1, u'H': 10, u'O': 1, u'N': 1}","InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)",0,"[10, 11, 12]","[4.46, 0.74]",Ic1ccccc1C(=O)Nc1ccccc1,"[0, 1, 2]"
C18908,KEGG,"{u'e-': 168, u'C': 9, u'Cl': 5, u'H': 7, u'O': 1, u'N': 2}","InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)",1,"[6, 7, 8]","[11.4, 2.6]",Clc1c(Cl)cc(NC(NC=O)C(Cl)(Cl)Cl)cc1,"[-1, 0, 1]"
C18909,KEGG,"{u'e-': 146, u'C': 14, u'Cl': 1, u'H': 14, u'O': 3, u'N': 1}","InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2",0,[14],[],Clc1cc(ccc1)N(C1CCOC1=O)C(=O)C1CC1,[0]
C18910,KEGG,"{u'e-': 186, u'C': 9, u'H': 16, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19]","[13.14, 10.53, 6.55, 5.38, 1.49]",Nc1nc(=O)c(N)c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]1,"[-4, -3, -2, -1, 0, 1]"
C18911,KEGG,"{u'e-': 120, u'H': 10, u'C': 6, u'O': 7, u'P': 1}","InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1",1,"[9, 10, 11, 12, 13]","[13.78, 6.93, 3.85, 1.79]",CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C18912,KEGG,"{u'e-': 136, u'H': 21, u'C': 14, u'O': 3, u'N': 1}","InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3",0,[21],[],CON(C1CCCCC1)C(=O)c1c(C)oc(C)c1,[0]
C18913,KEGG,"{u'e-': 112, u'H': 13, u'C': 14, u'O': 1, u'N': 1}","InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)",0,"[13, 14, 15]","[6.62, 1.39]",Cc1ccccc1C(=O)Nc1ccccc1,"[0, 1, 2]"
C18914,KEGG,"{u'e-': 116, u'H': 15, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)",0,[15],[],CC1=C(CCCO1)C(=O)Nc1ccccc1,[0]
C18915,KEGG,"{u'e-': 112, u'H': 11, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)",1,"[10, 11, 12, 13]","[9.59, 4.83, 0.8]",Oc1ccccc1C(=O)Nc1ccccc1,"[-1, 0, 1, 2]"
C18916,KEGG,"{u'e-': 176, u'C': 13, u'Cl': 3, u'H': 16, u'O': 3, u'N': 1}","InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)",2,"[14, 15, 16, 17]","[12.07, 9.62, 6.8]",CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl,"[-2, -1, 0, 1]"
C18917,KEGG,"{u'e-': 174, u'H': 19, u'C': 16, u'O': 3, u'N': 5}","InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)",1,"[18, 19, 20, 21]","[8.66, 3.61, 2.76]",COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N,"[-1, 0, 1, 2]"
C18918,KEGG,"{u'e-': 194, u'C': 14, u'H': 17, u'O': 4, u'N': 4, u'S': 2}","InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)",0,"[17, 18, 19, 20, 21]","[6.29, 5.66, 3.62, 2.89]",CCOC(=O)NC(=S)Nc1ccccc1[N-]C(=S)NC(=O)OCC,"[-1, 0, 1, 2, 3]"
C18919,KEGG,"{u'e-': 202, u'C': 15, u'F': 3, u'H': 14, u'Cl': 2, u'O': 2, u'N': 3}","InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1",0,"[14, 15]",[2.26],FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1c(Cl)cc(Cl)cc1,"[0, 1]"
C18920,KEGG,"{u'e-': 110, u'C': 7, u'F': 3, u'H': 3, u'Cl': 1, u'N': 3}","InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14)",1,"[2, 3]",[8.79],FC(F)(F)c1nc2cc(Cl)cnc2[nH]1,"[-1, 0]"
C18921,KEGG,"{u'e-': 156, u'C': 12, u'Cl': 2, u'H': 11, u'O': 4, u'N': 1}","InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3",0,[11],[],COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1,[0]
C18922,KEGG,"{u'e-': 188, u'H': 22, u'C': 16, u'O': 7, u'N': 2}","InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3",0,[22],[],COC(=O)Oc1c(cc(cc1CCCCCC(C)C)N(=O)=O)N(=O)=O,[0]
C18923,KEGG,"{u'e-': 118, u'C': 8, u'H': 16, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3",0,"[16, 17]",[6.29],CN(C)C(=S)SCN1CCOCC1,"[0, 1]"
C18924,KEGG,"{u'e-': 126, u'H': 11, u'C': 13, u'O': 2, u'N': 3}","InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12+",2,"[9, 10, 11]","[9.3, 7.68]",ON=C1C=CC(=NNC(=O)c2ccccc2)C=C1,"[-2, -1, 0]"
C18925,KEGG,"{u'e-': 156, u'C': 12, u'H': 14, u'O': 4, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3",0,[14],[],CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,[0]
C18926,KEGG,"{u'e-': 210, u'C': 14, u'Cl': 4, u'H': 11, u'O': 4, u'P': 1}","InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3",0,[11],[],CCOP(=O)(Oc1c(Cl)cc(Cl)cc1)Oc1c(Cl)cc(Cl)cc1,[0]
C18927,KEGG,"{u'e-': 156, u'C': 12, u'H': 19, u'O': 1, u'N': 6, u'P': 1}","InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)",1,"[18, 19, 20]","[8.25, 6.98]",CN(C)P(=O)(N(C)C)n1nc(nc1N)c1ccccc1,"[-1, 0, 1]"
C18928,KEGG,"{u'e-': 140, u'C': 11, u'Cl': 2, u'H': 9, u'O': 3, u'N': 1}","InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3",0,[9],[],CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1,[0]
C18929,KEGG,"{u'e-': 122, u'C': 10, u'Cl': 1, u'H': 8, u'O': 2, u'N': 3}","InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3/b13-9-",1,"[7, 8, 9]","[9.12, 2.88]",CC1=NOC(=O)C1=NNc1ccccc1Cl,"[-1, 0, 1]"
C18930,KEGG,"{u'e-': 200, u'H': 28, u'C': 21, u'S': 2, u'N': 2}","InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+",0,"[28, 29]",[3.78],CCCCS/C(=N\c1cnccc1)/SCc1ccc(cc1)C(C)(C)C,"[0, 1]"
C18931,KEGG,"{u'e-': 138, u'H': 5, u'C': 13, u'N': 3, u'Cl': 2}",InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H,0,[5],[],Clc1nc(Cl)c(C#N)c(c2ccccc2)c1C#N,[0]
C18932,KEGG,"{u'e-': 170, u'C': 17, u'Cl': 2, u'H': 12, u'O': 1, u'N': 2}","InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H",1,"[11, 12, 13]","[12.13, 1.04]",OC(c1ccccc1)(c1cncnc1)c1c(Cl)cc(Cl)cc1,"[-1, 0, 1]"
C18933,KEGG,"{u'e-': 120, u'C': 6, u'O': 2, u'Cl': 4}",InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,0,[0],[],ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,[0]
C18934,KEGG,"{u'e-': 122, u'C': 12, u'H': 12, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)",0,"[12, 13, 14]","[4.25, 1.65]",Cc1nc(C)c(s1)C(=O)Nc1ccccc1,"[0, 1, 2]"
C18935,KEGG,"{u'e-': 138, u'H': 5, u'C': 9, u'N': 4, u'Cl': 3}","InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)",0,"[5, 6, 7]","[3.46, 0.39]",Clc1ccccc1Nc1nc(Cl)nc(Cl)n1,"[0, 1, 2]"
C18936,KEGG,"{u'e-': 132, u'H': 2, u'C': 8, u'N': 2, u'Cl': 4}",InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H,0,[2],[],Clc1c(Cl)c2nccnc2c(Cl)c1Cl,[0]
C18937,KEGG,"{u'e-': 120, u'C': 8, u'H': 10, u'O': 3, u'N': 3, u'S': 1}","InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1",0,"[10, 11]",[3.49],CN(C)c1ccc(cc1)N=NS(=O)(=O)[O-],"[-1, 0]"
C18938,KEGG,"{u'e-': 148, u'H': 14, u'C': 13, u'O': 6, u'N': 1}","InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+/m1/s1",0,"[14, 15]",[5.31],CC(=O)OC[C-]([C@@H](OC(=O)C)c1ccccc1)N(=O)=O,"[-1, 0]"
C18939,KEGG,"{u'e-': 196, u'H': 16, u'C': 22, u'N': 3, u'F': 3}","InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H",0,"[16, 17]",[2.1],FC(F)(F)c1cccc(c1)C(n1cncn1)(c1ccccc1)c1ccccc1,"[0, 1]"
C18940,KEGG,"{u'e-': 174, u'H': 41, u'C': 20, u'N': 2}","InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4)",1,"[40, 41]",[10.85],CCCCCCCCCCCCCCCCCC1=[NH+]CCN1,"[0, 1]"
C18941,KEGG,"{u'e-': 154, u'C': 12, u'Cl': 1, u'H': 7, u'O': 2, u'N': 1, u'Br': 1}","InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2",0,"[7, 8]",[1.07],Clc1cc(Br)c(OC(=O)C=C)c2ncccc12,"[0, 1]"
C18942,KEGG,"{u'e-': 162, u'C': 13, u'H': 16, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)",1,"[15, 16, 17, 18]","[8.8, 3.51, 2.57]",COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC,"[-1, 0, 1, 2]"
C18943,KEGG,"{u'e-': 104, u'C': 8, u'H': 19, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)",1,"[18, 19, 20, 21]","[9.63, 5.33, 3.88]",CCSC(=O)NCCC[NH+](C)C,"[0, 1, 2, 3]"
C18944,KEGG,"{u'e-': 98, u'H': 9, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/2C11H9NO2.H2O4S/c2*1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11;1-5(2,3)4/h2*2-6,14H,1H3;(H2,1,2,3,4)",1,"[8, 9, 10]","[7.45, 3.16]",CC(=O)c1ccc(O)c2ncccc12,"[-1, 0, 1]"
C18945,KEGG,"{u'e-': 124, u'C': 8, u'Cl': 1, u'H': 5, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3",0,[5],[],CCS(=O)c1c(C#N)c(Cl)c(s1)C#N,[0]
C18946,KEGG,"{u'e-': 120, u'H': 4, u'C': 9, u'S': 3, u'N': 2}",InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H,0,"[4, 5]",[0.88],S=c1sc2nc3ccccc3nc2s1,"[0, 1]"
C18947,KEGG,"{u'e-': 148, u'H': 22, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)",0,"[22, 23, 24, 25]","[4.39, 3.49, 2.27]",CNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1,"[0, 1, 2, 3]"
C18948,KEGG,"{u'e-': 120, u'H': 19, u'C': 13, u'O': 2, u'N': 1}","InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)",0,"[19, 20, 21]","[4.3, 2.73]",CCCC(C)c1cc(OC(=O)NC)ccc1,"[0, 1, 2]"
C18949,KEGG,"{u'e-': 144, u'H': 25, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)",0,"[25, 26, 27]","[4.43, 2.86]",CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C,"[0, 1, 2]"
C18950,KEGG,"{u'e-': 112, u'C': 10, u'Cl': 1, u'H': 12, u'O': 2, u'N': 1}","InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)",0,"[12, 13, 14]","[3.38, 1.74]",CNC(=O)Oc1c(Cl)c(C)c(C)cc1,"[0, 1, 2]"
C18951,KEGG,"{u'e-': 136, u'C': 11, u'Cl': 1, u'H': 14, u'O': 4, u'N': 1}","InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)",0,"[14, 15, 16]","[3.33, 1.67]",CNC(=O)Oc1ccccc1OC(CCl)OC,"[0, 1, 2]"
C18952,KEGG,"{u'e-': 120, u'H': 18, u'C': 12, u'O': 2, u'N': 2}","InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)",0,"[18, 19, 20, 21]","[5.74, 4.01, 2.44]",CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,"[0, 1, 2, 3]"
C18953,KEGG,"{u'e-': 118, u'H': 13, u'C': 11, u'O': 4, u'N': 1}","InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)",0,"[13, 14, 15]","[3.65, 2.03]",CNC(=O)Oc1ccccc1C1OCCO1,"[0, 1, 2]"
C18954,KEGG,"{u'e-': 106, u'H': 15, u'C': 9, u'O': 2, u'N': 3}","InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+",0,"[15, 16, 17, 18]","[3.4, 1.76, 0.65]",CNC(=O)O/N=C/C(C)(C)CCC#N,"[0, 1, 2, 3]"
C18955,KEGG,"{u'e-': 150, u'H': 23, u'C': 16, u'O': 3, u'N': 1}","InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)",0,"[23, 24, 25]","[4.03, 0.31]",CCCC(=O)CNC(=O)Oc1cc(C)cc(c1)C(C)C,"[0, 1, 2]"
C18956,KEGG,"{u'e-': 112, u'H': 17, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)",0,"[17, 18, 19]","[4.27, 2.71]",CNC(=O)Oc1cc(C)cc(c1)C(C)C,"[0, 1, 2]"
C18957,KEGG,"{u'e-': 104, u'H': 15, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)",0,"[15, 16, 17]","[4.27, 2.71]",CNC(=O)Oc1cc(C)cc(C)c1C,"[0, 1, 2]"
C18958,KEGG,"{u'e-': 190, u'H': 5, u'C': 8, u'Br': 1, u'Cl': 6}","InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2",0,[5],[],ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,[0]
C18959,KEGG,"{u'e-': 196, u'H': 6, u'C': 9, u'Cl': 8}","InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2",0,[6],[],ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,[0]
C18960,KEGG,"{u'e-': 202, u'H': 4, u'C': 9, u'O': 1, u'Cl': 8}","InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H",0,[4],[],ClC1OC(Cl)C2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl,[0]
C18961,KEGG,"{u'e-': 182, u'H': 8, u'C': 12, u'Cl': 6}","InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6+,7?,10+,11+/m1/s1",0,[8],[],ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4C[C@@H](C=C4)C3[C@@]1(Cl)C2(Cl)Cl,[0]
C18962,KEGG,"{u'e-': 316, u'H': 12, u'C': 17, u'O': 4, u'Cl': 10}","InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3",1,"[11, 12]",[12.29],CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl,"[-1, 0]"
C18963,KEGG,"{u'e-': 144, u'C': 7, u'H': 16, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)",0,"[16, 17, 18]","[5.6, 3.53]",COCCNC(=O)CSP(=S)(OC)OC,"[0, 1, 2]"
C18964,KEGG,"{u'e-': 172, u'C': 8, u'H': 15, u'O': 4, u'N': 2, u'P': 1, u'S': 3}","InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3",0,[15],[],CCOP(=S)(OCC)SCn1nc(OC)sc1=O,[0]
C18965,KEGG,"{u'e-': 180, u'C': 8, u'Cl': 2, u'H': 8, u'O': 3, u'P': 1, u'S': 1, u'Br': 1}","InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",0,[8],[],COP(=S)(OC)Oc1c(Cl)cc(Br)c(Cl)c1,[0]
C18966,KEGG,"{u'e-': 196, u'C': 10, u'Cl': 2, u'H': 12, u'O': 3, u'P': 1, u'S': 1, u'Br': 1}","InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3",0,[12],[],CCOP(=S)(OCC)Oc1c(Cl)cc(Br)c(Cl)c1,[0]
C18967,KEGG,"{u'e-': 168, u'C': 8, u'Cl': 3, u'H': 14, u'O': 5, u'P': 1}","InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3",0,[14],[],CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,[0]
C18968,KEGG,"{u'e-': 178, u'C': 11, u'Cl': 1, u'H': 16, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",0,[16],[],CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,[0]
C18969,KEGG,"{u'e-': 172, u'C': 12, u'Cl': 1, u'H': 14, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+",0,[14],[],CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl,[0]
C18970,KEGG,"{u'e-': 186, u'C': 11, u'Cl': 2, u'H': 15, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3",0,[15],[],CCOP(=S)(OCC)Oc1c(Cl)cc(SC)c(Cl)c1,[0]
C18971,KEGG,"{u'e-': 166, u'H': 19, u'C': 14, u'O': 6, u'P': 1}","InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+",0,[19],[],COP(=O)(OC)O/C(=C/C(=O)OC(C)c1ccccc1)/C,[0]
C18972,KEGG,"{u'e-': 154, u'C': 12, u'Cl': 1, u'H': 19, u'O': 3, u'N': 1, u'P': 1}","InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)",1,"[18, 19]",[10.7],CNP(=O)(OC)Oc1c(Cl)cc(cc1)C(C)(C)C,"[-1, 0]"
C18973,KEGG,"{u'e-': 158, u'C': 15, u'H': 14, u'O': 2, u'N': 1, u'P': 1, u'S': 1}","InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3",0,[14],[],CCOP(=S)(Oc1ccc(cc1)C#N)c1ccccc1,[0]
C18974,KEGG,"{u'e-': 156, u'C': 10, u'H': 19, u'O': 4, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)",0,"[19, 20, 21]","[4.5, 0.44]",CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N,"[0, 1, 2]"
C18975,KEGG,"{u'e-': 114, u'C': 5, u'H': 13, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3",0,[13],[],COP(=S)(OC)OCCSC,[0]
C18976,KEGG,"{u'e-': 114, u'C': 5, u'H': 13, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3",0,[13],[],COP(=O)(OC)SCCSC,[0]
C18977,KEGG,"{u'e-': 138, u'C': 8, u'H': 19, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3",0,[19],[],CCOP(=S)(OCC)OCCSCC,[0]
C18978,KEGG,"{u'e-': 138, u'C': 8, u'H': 19, u'O': 3, u'P': 1, u'S': 2}","InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3",0,[19],[],CCOP(=O)(OCC)SCCSCC,[0]
C18979,KEGG,"{u'e-': 138, u'C': 6, u'H': 15, u'O': 5, u'P': 1, u'S': 2}","InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3",0,[15],[],CCS(=O)(=O)CCSP(=O)(OC)OC,[0]
C18980,KEGG,"{u'e-': 82, u'C': 4, u'F': 1, u'H': 12, u'O': 1, u'N': 2, u'P': 1}","InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3",0,[12],[],CN(C)P(=O)(F)N(C)C,[0]
C18981,KEGG,"{u'e-': 112, u'C': 8, u'H': 9, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3",0,[9],[],COP1(=S)OCc2ccccc2O1,[0]
C18982,KEGG,"{u'e-': 146, u'C': 9, u'H': 13, u'O': 6, u'P': 1, u'S': 1}","InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3",0,[13],[],COc1coc(CSP(=O)(OC)OC)cc1=O,[0]
C18983,KEGG,"{u'e-': 128, u'C': 6, u'H': 14, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)",0,"[14, 15, 16]","[6.48, 3.82]",CCNC(=O)CSP(=S)(OC)OC,"[0, 1, 2]"
C18984,KEGG,"{u'e-': 138, u'C': 7, u'H': 17, u'O': 4, u'P': 1, u'S': 2}","InChI=1S/C7H17O4PS2/c1-5-14(9)6-7(2)13-12(8,10-3)11-4/h7H,5-6H2,1-4H3",0,[17],[],CCS(=O)CC(C)SP(=O)(OC)OC,[0]
C18985,KEGG,"{u'e-': 154, u'C': 10, u'H': 17, u'O': 4, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3",0,"[17, 18]",[2.96],CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,"[0, 1]"
C18986,KEGG,"{u'e-': 162, u'C': 8, u'Cl': 3, u'H': 8, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",0,[8],[],COP(=S)(OC)Oc1c(Cl)cc(Cl)c(Cl)c1,[0]
C18987,KEGG,"{u'e-': 130, u'C': 10, u'H': 15, u'O': 1, u'P': 1, u'S': 2}","InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",0,[15],[],CCOP(=S)(CC)Sc1ccccc1,[0]
C18988,KEGG,"{u'e-': 134, u'C': 6, u'H': 12, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3",0,[12],[],COP(=S)(OC)SCC(=O)N(C)C=O,[0]
C18989,KEGG,"{u'e-': 192, u'C': 13, u'Cl': 1, u'H': 19, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3",0,[19],[],CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl,[0]
C18990,KEGG,{},,0,[0],[],,[0]
C18991,KEGG,{},,0,[0],[],,[0]
C18992,KEGG,"{u'e-': 48, u'H': 2, u'C': 2, u'Cl': 2}","InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2",0,[2],[],ClC(=C)Cl,[0]
C18993,KEGG,"{u'e-': 66, u'H': 11, u'C': 8, u'N': 1}","InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",0,"[11, 12]",[4.65],Cc1cc(N)c(C)cc1,"[0, 1]"
C18994,KEGG,{},,0,[0],[],,[0]
C18995,KEGG,{},,0,[0],[],,[0]
C18996,KEGG,{},,0,[0],[],,[0]
C18997,KEGG,{},,0,[0],[],,[0]
C18998,KEGG,{},,0,[0],[],,[0]
C18999,KEGG,"{u'e-': 126, u'C': 6, u'H': 12, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3",0,[12],[],CCOP(=O)(OCC)N=C1SCS1,[0]
C19000,KEGG,"{u'e-': 162, u'C': 9, u'H': 21, u'O': 3, u'P': 1, u'S': 3}","InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3",0,[21],[],CCS(=O)CSP(=S)(OC(C)C)OC(C)C,[0]
C19001,KEGG,"{u'e-': 164, u'C': 9, u'Cl': 1, u'H': 17, u'O': 3, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3",0,[17],[],CCOP(=S)(OCC)Oc1nn(C(C)C)c(Cl)n1,[0]
C19002,KEGG,"{u'e-': 198, u'C': 8, u'Cl': 2, u'I': 1, u'H': 8, u'O': 3, u'P': 1, u'S': 1}","InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3",0,[8],[],COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,[0]
C19003,KEGG,"{u'e-': 212, u'C': 13, u'Cl': 2, u'H': 10, u'O': 3, u'P': 1, u'S': 1, u'Br': 1}","InChI=1S/C13H10BrCl2O3PS/c1-17-20(21,18-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3",0,[10],[],COP(=S)(Oc1ccccc1)Oc1c(Cl)cc(Br)c(Cl)c1,[0]
C19004,KEGG,"{u'e-': 164, u'C': 7, u'H': 13, u'O': 4, u'N': 2, u'P': 1, u'S': 3}","InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3",0,[13],[],CCOc1nn(CSP(=S)(OC)OC)c(=O)s1,[0]
C19005,KEGG,"{u'e-': 142, u'C': 7, u'H': 14, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3",0,[14],[],COC(=O)N(C)C(=O)CSP(=S)(C)OC,[0]
C19006,KEGG,"{u'e-': 146, u'C': 6, u'H': 12, u'O': 2, u'N': 5, u'P': 1, u'S': 2}","InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)",1,"[11, 12, 13, 14]","[10.12, 6.09, 4.53]",COP(=S)(OC)SCc1nc(N)nc(N)n1,"[-1, 0, 1, 2]"
C19007,KEGG,"{u'e-': 142, u'C': 8, u'H': 16, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8+",0,[16],[],CCOP(=O)(OCC)/N=C/1\SCC(C)S1,[0]
C19008,KEGG,"{u'e-': 98, u'C': 6, u'F': 1, u'H': 16, u'O': 1, u'N': 2, u'P': 1}","InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)",1,"[15, 16]",[11.2],CC(C)NP(=O)(F)NC(C)C,"[-1, 0]"
C19009,KEGG,"{u'e-': 154, u'C': 8, u'H': 19, u'O': 3, u'P': 1, u'S': 3}","InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3",0,[19],[],CCOP(=S)(OCC)SCCS(=O)CC,[0]
C19010,KEGG,"{u'e-': 194, u'C': 11, u'Cl': 2, u'H': 15, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3",0,[15],[],CCOP(=S)(OCC)SCSc1c(Cl)ccc(Cl)c1,[0]
C19011,KEGG,"{u'e-': 134, u'C': 7, u'H': 14, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3",0,[14],[],CCOP(=O)(OCC)N=C1SCCS1,[0]
C19012,KEGG,"{u'e-': 178, u'C': 13, u'H': 24, u'O': 3, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3",0,"[24, 25]",[5.09],CCOP(=S)(OCC)Oc1nc(nc(C)c1)N(CC)CC,"[0, 1]"
C19013,KEGG,"{u'e-': 162, u'C': 13, u'H': 21, u'O': 4, u'P': 1, u'S': 1}","InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3",0,[21],[],CCCOP(=O)(OCCC)Oc1ccc(SC)cc1,[0]
C19014,KEGG,"{u'e-': 152, u'C': 9, u'H': 20, u'O': 3, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)",0,"[20, 21, 22]","[6.29, 3.85]",CCOP(=S)(OCC)SCC(=O)NC(C)C,"[0, 1, 2]"
C19015,KEGG,"{u'e-': 154, u'C': 8, u'H': 24, u'O': 3, u'N': 4, u'P': 2}","InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3",0,"[24, 25]",[0.39],CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C,"[0, 1]"
C19016,KEGG,"{u'e-': 170, u'C': 12, u'H': 19, u'O': 2, u'P': 1, u'S': 3}","InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3",0,[19],[],CCCSP(=S)(OCC)Oc1ccc(SC)cc1,[0]
C19017,KEGG,"{u'e-': 154, u'H': 20, u'C': 8, u'O': 7, u'P': 2}","InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3",0,[20],[],CCOP(=O)(OCC)OP(=O)(OCC)OCC,[0]
C19018,KEGG,"{u'e-': 170, u'C': 10, u'Cl': 3, u'H': 12, u'O': 2, u'P': 1, u'S': 1}","InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3",0,[12],[],CCOP(=S)(CC)Oc1c(Cl)cc(Cl)c(Cl)c1,[0]
C19019,KEGG,"{u'e-': 178, u'C': 15, u'Cl': 1, u'H': 23, u'O': 4, u'S': 1}","InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3",0,[23],[],CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl,[0]
C19020,KEGG,"{u'e-': 184, u'C': 14, u'Cl': 1, u'H': 14, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",0,"[14, 15]",[0.26],COP(=S)(OC)Oc1ccc(cc1)N=Nc1ccc(Cl)cc1,"[0, 1]"
C19021,KEGG,"{u'e-': 190, u'C': 18, u'Cl': 1, u'H': 18, u'O': 5, u'N': 1}","InChI=1S/C18H18ClNO5/c1-4-20(25-18(22)12-8-6-5-7-9-12)17(21)15-14(23-2)11-10-13(19)16(15)24-3/h5-11H,4H2,1-3H3",0,[18],[],CCN(OC(=O)c1ccccc1)C(=O)c1c(OC)ccc(Cl)c1OC,[0]
C19022,KEGG,"{u'e-': 170, u'H': 18, u'C': 15, u'O': 6, u'N': 2}","InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3",0,[18],[],CCC(C)c1c(OC(=O)C=C(C)C)c(cc(c1)N(=O)=O)N(=O)=O,[0]
C19023,KEGG,"{u'e-': 138, u'H': 12, u'C': 14, u'O': 1, u'Cl': 2}","InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3",1,"[11, 12]",[13.54],CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-1, 0]"
C19024,KEGG,"{u'e-': 154, u'C': 12, u'Cl': 2, u'H': 8, u'O': 3, u'S': 1}","InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H",0,[8],[],Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1,[0]
C19025,KEGG,"{u'e-': 176, u'C': 12, u'Cl': 4, u'H': 6, u'N': 2, u'S': 1}",InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H/b18-17+,0,[6],[],Clc1ccc(S/N=N/c2c(Cl)cc(Cl)c(Cl)c2)cc1,[0]
C19026,KEGG,"{u'e-': 120, u'C': 10, u'Cl': 1, u'H': 13, u'N': 2, u'S': 1}","InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)",1,"[12, 13]",[9.46],CN(C)C(=S)Nc1c(C)cc(Cl)cc1,"[-1, 0]"
C19027,KEGG,"{u'e-': 176, u'H': 16, u'C': 17, u'O': 3, u'Cl': 2}","InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3",1,"[15, 16]",[10.99],CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-1, 0]"
C19028,KEGG,"{u'e-': 204, u'C': 14, u'Cl': 1, u'H': 17, u'O': 4, u'N': 1, u'P': 1, u'S': 2}","InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3",0,[17],[],CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,[0]
C19029,KEGG,"{u'e-': 188, u'C': 15, u'F': 3, u'H': 7, u'Cl': 2, u'O': 2, u'N': 2}","InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H",0,[7],[],FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1C(=O)Oc1ccccc1,[0]
C19030,KEGG,"{u'e-': 138, u'C': 12, u'Cl': 1, u'H': 9, u'O': 3, u'S': 1}","InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H",0,[9],[],Clc1ccc(OS(=O)(=O)c2ccccc2)cc1,[0]
C19031,KEGG,"{u'e-': 136, u'H': 15, u'C': 16, u'O': 2, u'F': 1}","InChI=1S/C16H15FO2/c17-10-11-19-16(18)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2",0,[15],[],FCCOC(=O)Cc1ccc(cc1)c1ccccc1,[0]
C19032,KEGG,"{u'e-': 162, u'H': 6, u'C': 12, u'S': 1, u'Cl': 4}",InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H,0,[6],[],Clc1ccc(Sc2c(Cl)cc(Cl)c(Cl)c2)cc1,[0]
C19033,KEGG,"{u'e-': 38, u'C': 1, u'S': 2}",InChI=1S/CS2/c2-1-3,0,[0],[],S=C=S,[0]
C19034,KEGG,"{u'e-': 58, u'H': 6, u'C': 3, u'Cl': 2}","InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3",0,[6],[],CC(Cl)CCl,[0]
C19035,KEGG,"{u'e-': 106, u'C': 8, u'H': 13, u'O': 2, u'N': 2, u'P': 1}","InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)",1,"[12, 13]",[11.61],CNP(=O)(NC)Oc1ccccc1,"[-1, 0]"
C19036,KEGG,"{u'e-': 130, u'C': 8, u'H': 13, u'O': 3, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3",0,[13],[],CCOP(=S)(OCC)Oc1nccnc1,[0]
C19037,KEGG,"{u'e-': 128, u'H': 20, u'C': 13, u'N': 2, u'Cl': 1}","InChI=1S/C13H19ClN2/c1-4-5-8-16(3)10-15-13-7-6-12(14)9-11(13)2/h6-7,9-10H,4-5,8H2,1-3H3/b15-10+",1,"[19, 20]",[8.88],CCCCN(C)C=[NH+]c1c(C)cc(Cl)cc1,"[0, 1]"
C19038,KEGG,"{u'e-': 140, u'H': 13, u'C': 12, u'O': 5, u'N': 2}","InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2",0,"[13, 14]",[4.56],[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)C1CCCCC1,"[-1, 0]"
C19039,KEGG,"{u'e-': 152, u'H': 22, u'C': 18, u'O': 1, u'N': 2}","InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3",1,"[21, 22]",[8.79],CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C,"[-1, 0]"
C19040,KEGG,"{u'e-': 90, u'Na': 2, u'Si': 1, u'F': 6}","InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1",0,[0],[],F[Si-2](F)(F)(F)(F)F.[Na+].[Na+],[0]
C19041,KEGG,"{u'e-': 210, u'C': 17, u'F': 6, u'H': 10, u'N': 4, u'S': 1}","InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15-",0,"[10, 11]",[2.94],FC(F)(F)/N=C/1\S/C(=N\C(F)(F)F)/C(=Nc2ccccc2)N1c1ccccc1,"[0, 1]"
C19042,KEGG,"{u'e-': 152, u'H': 28, u'C': 18, u'O': 2}","InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+",0,[28],[],CC(C)CCCC(C)C/C=C/C(=CC(=O)OCC#C)C,[0]
C19043,KEGG,"{u'e-': 92, u'C': 8, u'Cl': 1, u'H': 12, u'O': 1, u'N': 1}","InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2",0,[12],[],ClCC(=O)N(CC=C)CC=C,[0]
C19044,KEGG,"{u'e-': 190, u'C': 18, u'Cl': 2, u'H': 17, u'O': 3, u'N': 1}","InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3",0,[17],[],CCOC(=O)C(C)N(C(=O)c1ccccc1)c1cc(Cl)c(Cl)cc1,[0]
C19045,KEGG,"{u'e-': 166, u'C': 17, u'Cl': 1, u'H': 24, u'O': 2, u'N': 1}","InChI=1S/C17H24ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h4,7-10H,5-6,11-13H2,1-3H3/b7-4+",0,[24],[],CCc1cccc(CC)c1N(COC/C=C/C)C(=O)CCl,[0]
C19046,KEGG,"{u'e-': 118, u'C': 10, u'Cl': 2, u'H': 9, u'O': 1, u'N': 1}","InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)",0,"[9, 10]",[0.81],CC(=C)C(=O)Nc1cc(Cl)c(Cl)cc1,"[0, 1]"
C19047,KEGG,"{u'e-': 100, u'H': 15, u'C': 8, u'O': 2, u'N': 3}","InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)",0,"[15, 16, 17, 18]","[6.03, 5.01, 3.17]",CC(C)CNC(=O)N1CCNC1=O,"[0, 1, 2, 3]"
C19048,KEGG,"{u'e-': 160, u'C': 12, u'Cl': 3, u'H': 6, u'O': 3, u'N': 1}","InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)",0,"[6, 7]",[1.32],ClC(Cl)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O,"[0, 1]"
C19049,KEGG,"{u'e-': 118, u'C': 10, u'Cl': 2, u'H': 9, u'O': 1, u'N': 1}","InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)",0,"[9, 10, 11]","[4.14, 1.3]",Clc1c(Cl)cc(NC(=O)C2CC2)cc1,"[0, 1, 2]"
C19050,KEGG,"{u'e-': 152, u'C': 15, u'Cl': 1, u'H': 22, u'O': 2, u'N': 1}","InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3",0,[22],[],CC(C)COCN(C(=O)CCl)c1c(C)cccc1C,[0]
C19051,KEGG,"{u'e-': 166, u'C': 16, u'Cl': 1, u'H': 22, u'O': 3, u'N': 1}","InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3",0,[22],[],CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC,[0]
C19052,KEGG,"{u'e-': 166, u'C': 16, u'F': 1, u'H': 12, u'Cl': 1, u'O': 3, u'N': 1}","InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)",0,"[12, 13]",[3.55],CC(N(C(=O)c1ccccc1)c1cc(Cl)c(F)cc1)C(=O)[O-],"[-1, 0]"
C19053,KEGG,"{u'e-': 128, u'C': 13, u'Cl': 1, u'H': 18, u'O': 1, u'N': 1}","InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)",1,"[17, 18]",[13.85],CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,"[-1, 0]"
C19054,KEGG,"{u'e-': 194, u'C': 14, u'F': 3, u'H': 11, u'O': 4, u'N': 1, u'S': 2}","InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3",0,"[11, 12]",[2.5],Cc1c([N-]S(=O)(=O)C(F)(F)F)ccc(c1)S(=O)(=O)c1ccccc1,"[-1, 0]"
C19055,KEGG,"{u'e-': 88, u'As': 1, u'F': 6}","InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1",0,[0],[],F[As-](F)(F)(F)(F)F,[-1]
C19056,KEGG,"{u'e-': 104, u'C': 7, u'Cl': 2, u'H': 4, u'O': 2, u'N': 1}","InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)",0,"[4, 5, 6]","[3.6, 1.29]",Nc1cc(Cl)cc(C(=O)[O-])c1Cl,"[-1, 0, 1]"
C19057,KEGG,"{u'e-': 128, u'H': 4, u'C': 8, u'O': 3, u'Cl': 3}","InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)",0,"[4, 5]",[2.37],COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-],"[-1, 0]"
C19058,KEGG,"{u'e-': 108, u'C': 9, u'H': 9, u'O': 1, u'N': 3, u'S': 1}","InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)",0,"[9, 10, 11, 12]","[5.01, 2.53, 0.72]",CNC(=O)N=c1[nH]c2ccccc2s1,"[0, 1, 2, 3]"
C19059,KEGG,"{u'e-': 132, u'C': 11, u'Cl': 2, u'H': 9, u'O': 2, u'N': 1}","InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)",0,"[9, 10]",[2.74],ClCC#CCOC(=O)Nc1cccc(Cl)c1,"[0, 1]"
C19060,KEGG,"{u'e-': 116, u'C': 11, u'Cl': 1, u'H': 10, u'O': 2, u'N': 1}","InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)",0,"[10, 11]",[3.06],CC(OC(=O)Nc1cccc(Cl)c1)C#C,"[0, 1]"
C19061,KEGG,"{u'e-': 182, u'H': 22, u'C': 19, u'O': 4, u'N': 2}","InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22)",0,"[22, 23]",[3.39],CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1,"[0, 1]"
C19062,KEGG,"{u'e-': 112, u'C': 8, u'Cl': 2, u'H': 7, u'O': 2, u'N': 1}","InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)",0,"[7, 8]",[2.47],COC(=O)Nc1cc(Cl)c(Cl)cc1,"[0, 1]"
C19063,KEGG,"{u'e-': 166, u'H': 23, u'C': 15, u'O': 4, u'N': 3}","InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3",0,[23],[],CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,[0]
C19064,KEGG,"{u'e-': 182, u'C': 13, u'H': 19, u'O': 6, u'N': 3, u'S': 1}","InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3",0,[19],[],CCCN(CCC)c1c(cc(cc1N(=O)=O)S(=O)(=O)C)N(=O)=O,[0]
C19065,KEGG,"{u'e-': 180, u'C': 14, u'F': 3, u'H': 16, u'O': 4, u'N': 3}","InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3",0,[16],[],CCCN(CC1CC1)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,[0]
C19066,KEGG,"{u'e-': 160, u'C': 13, u'Cl': 2, u'H': 9, u'O': 4, u'N': 1}","InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3",0,[9],[],COc1c(ccc(Oc2c(Cl)cc(Cl)cc2)c1)N(=O)=O,[0]
C19067,KEGG,"{u'e-': 22, u'H': 1, u'C': 1, u'O': 1, u'N': 1}",InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1,0,[1],[],N=C=O,[0]
C19068,KEGG,"{u'e-': 156, u'H': 16, u'C': 13, u'O': 6, u'N': 2}","InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3",0,[16],[],CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)N(=O)=O)N(=O)=O,[0]
C19069,KEGG,"{u'e-': 224, u'C': 13, u'H': 6, u'O': 6, u'N': 3, u'Br': 2}","InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+",0,"[6, 7, 8]","[6.31, 0.73]",[O-]c1c(Br)cc(/C=N/Oc2c(cc(cc2)N(=O)=O)N(=O)=O)cc1Br,"[-1, 0, 1]"
C19070,KEGG,"{u'e-': 152, u'H': 12, u'C': 15, u'O': 4, u'Cl': 1}","InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)",0,"[12, 13]",[3.11],CC(Oc1cc(Oc2ccc(Cl)cc2)ccc1)C(=O)[O-],"[-1, 0]"
C19071,KEGG,"{u'e-': 146, u'C': 8, u'Cl': 2, u'H': 7, u'O': 5, u'S': 1}","InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)",0,[7],[],[O-]S(=O)(=O)OCCOc1c(Cl)cc(Cl)cc1,[-1]
C19072,KEGG,"{u'e-': 184, u'H': 9, u'C': 11, u'O': 3, u'Cl': 5}","InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3",0,[9],[],CC(Cl)(Cl)C(=O)OCCOc1c(Cl)cc(Cl)c(Cl)c1,[0]
C19073,KEGG,"{u'e-': 198, u'C': 17, u'Cl': 2, u'H': 16, u'O': 4, u'N': 2}","InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3",0,[16],[],CC(Oc1ccc(Oc2c(Cl)cc(Cl)cn2)cc1)C(=O)N1CCCO1,[0]
C19074,KEGG,"{u'e-': 124, u'C': 12, u'Cl': 1, u'H': 13, u'O': 1, u'N': 2}","InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)",1,"[12, 13]",[13.31],CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,"[-1, 0]"
C19075,KEGG,"{u'e-': 152, u'C': 15, u'Cl': 1, u'H': 15, u'O': 2, u'N': 2}","InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19)",0,[15],[],CN(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)ccc1,[0]
C19076,KEGG,"{u'e-': 152, u'H': 18, u'C': 16, u'O': 3, u'N': 2}","InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19)",0,[18],[],COc1ccc(Oc2cccc(NC(=O)N(C)C)c2)cc1,[0]
C19077,KEGG,"{u'e-': 88, u'H': 12, u'C': 9, u'O': 1, u'N': 2}","InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)",0,[12],[],CN(C)C(=O)Nc1ccccc1,[0]
C19078,KEGG,{},,0,[0],[],,[0]
C19079,KEGG,"{u'e-': 100, u'H': 16, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1",1,"[15, 16]",[12.18],CC(=C)[C@@H]1CCC(C)(O)OC(=O)C1,"[-1, 0]"
C19080,KEGG,{},,0,[0],[],,[0]
C19081,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1",0,[16],[],CC(=C)[C@H]1CCC2(C)OC2C1,[0]
C19082,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1",1,"[17, 18]",[13.73],CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1,"[-1, 0]"
C19083,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1",1,"[15, 16]",[13.27],CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1,"[-1, 0]"
C19084,KEGG,"{u'e-': 100, u'H': 16, u'C': 10, u'O': 3}","InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1",1,"[15, 16]",[12.18],CC(=C)[C@H]1CCC(C)(O)OC(=O)C1,"[-1, 0]"
C19085,KEGG,{},,0,[0],[],,[0]
C19086,KEGG,"{u'e-': 104, u'H': 14, u'C': 10, u'S': 1, u'N': 2}","InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)",0,"[14, 15]",[1.04],CN(C)C(=S)Nc1cccc(C)c1,"[0, 1]"
C19087,KEGG,"{u'e-': 104, u'C': 9, u'Cl': 1, u'H': 11, u'O': 1, u'N': 2}","InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",1,"[10, 11]",[13.44],CN(C)C(=O)Nc1ccc(Cl)cc1,"[-1, 0]"
C19088,KEGG,"{u'e-': 104, u'C': 9, u'Cl': 1, u'H': 11, u'O': 1, u'N': 2}","InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)",1,"[10, 11]",[13.44],CN(C)C(=O)Nc1ccc(Cl)cc1,"[-1, 0]"
C19089,KEGG,"{u'e-': 120, u'C': 10, u'F': 3, u'H': 11, u'O': 1, u'N': 2}","InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)",1,"[10, 11]",[13.43],CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F,"[-1, 0]"
C19090,KEGG,"{u'e-': 174, u'C': 16, u'Cl': 2, u'H': 14, u'O': 2, u'N': 2}","InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3",0,[14],[],CN(C)C(=O)N(C(=O)c1ccccc1)c1cc(Cl)c(Cl)cc1,[0]
C19091,KEGG,"{u'e-': 98, u'C': 5, u'F': 2, u'Cl': 2, u'O': 1, u'N': 1}","InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)",0,"[0, 1]",[5.61],[O-]c1c(Cl)c(F)nc(F)c1Cl,"[-1, 0]"
C19092,KEGG,"{u'e-': 138, u'C': 7, u'H': 12, u'O': 3, u'N': 4, u'S': 2}","InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)",0,"[12, 13]",[3.77],CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC,"[0, 1]"
C19093,KEGG,"{u'e-': 122, u'C': 6, u'F': 3, u'H': 7, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)",0,"[7, 8]",[3.32],CNC(=O)N(C)c1nnc(s1)C(F)(F)F,"[0, 1]"
C19094,KEGG,"{u'e-': 142, u'C': 10, u'Cl': 2, u'H': 17, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-",0,[17],[],CC(C)N(C(C)C)C(=O)SC/C(=C/Cl)/Cl,[0]
C19095,KEGG,"{u'e-': 88, u'C': 7, u'H': 15, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3",0,[15],[],CCSC(=O)N(CC)CC,[0]
C19096,KEGG,"{u'e-': 118, u'C': 8, u'Cl': 1, u'H': 14, u'N': 1, u'S': 2}","InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3",0,[14],[],CCN(CC)C(=S)SCC(=C)Cl,[0]
C19097,KEGG,"{u'e-': 112, u'C': 10, u'H': 21, u'O': 1, u'N': 1, u'S': 1}","InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3",0,[21],[],CCCSC(=O)N(CCC)CCC,[0]
C19098,KEGG,"{u'e-': 114, u'H': 17, u'C': 9, u'O': 1, u'N': 5}","InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",2,"[15, 16, 17]","[8.26, 7.12]",CCNc1nc(NC(C)C)nc(OC)n1,"[-2, -1, 0]"
C19099,KEGG,"{u'e-': 118, u'H': 11, u'C': 7, u'S': 1, u'N': 7}","InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)",0,"[11, 12]",[3.47],CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1,"[0, 1]"
C19100,KEGG,"{u'e-': 114, u'H': 15, u'C': 8, u'S': 1, u'N': 5}","InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",2,"[13, 14, 15]","[8.9, 7.5]",CNc1nc(NC(C)C)nc(SC)n1,"[-2, -1, 0]"
C19101,KEGG,"{u'e-': 138, u'H': 21, u'C': 11, u'S': 1, u'N': 5}","InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)",2,"[19, 20, 21]","[8.86, 7.49]",CCSc1nc(NC(C)C)nc(NC(C)C)n1,"[-2, -1, 0]"
C19102,KEGG,"{u'e-': 120, u'C': 7, u'Cl': 1, u'H': 9, u'O': 2, u'N': 5}","InChI=1S/C7H10ClN5O2/c1-2-9-6-11-5(8)12-7(13-6)10-3-4(14)15/h2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13)",2,"[7, 8, 9, 10, 11, 12]","[12.5, 7.49, 6.23, 3.65, 2.24]",CCNc1nc(NCC(=O)[O-])nc(Cl)n1,"[-3, -2, -1, 0, 1, 2]"
C19103,KEGG,"{u'e-': 130, u'H': 18, u'C': 10, u'N': 5, u'Cl': 1}","InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)",1,"[17, 18, 19, 20]","[7.85, 7.0, 3.37]",CCN(CC)c1nc(Cl)nc(NC(C)C)n1,"[-1, 0, 1, 2]"
C19104,KEGG,"{u'e-': 146, u'C': 11, u'H': 21, u'O': 1, u'N': 5, u'S': 1}","InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)",2,"[19, 20, 21]","[8.89, 7.28]",COCCCNc1nc(NC(C)C)nc(SC)n1,"[-2, -1, 0]"
C19105,KEGG,"{u'e-': 128, u'C': 8, u'Cl': 1, u'H': 11, u'O': 2, u'N': 5}","InChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)",2,"[9, 10, 11, 12, 13, 14]","[12.79, 8.03, 5.48, 4.27, 2.31]",CC(C)Nc1nc(Cl)nc(NCC(=O)[O-])n1,"[-3, -2, -1, 0, 1, 2]"
C19106,KEGG,"{u'e-': 122, u'H': 19, u'C': 10, u'O': 1, u'N': 5}","InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)",2,"[17, 18, 19]","[8.26, 7.16]",CCNc1nc(NC(C)CC)nc(OC)n1,"[-2, -1, 0]"
C19107,KEGG,"{u'e-': 144, u'C': 12, u'H': 20, u'O': 1, u'N': 4, u'S': 1}","InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3/b13-7+",0,"[20, 21]",[0.53],CSc1nnc(c(=O)n1N=CC(C)C)C(C)(C)C,"[0, 1]"
C19108,KEGG,"{u'e-': 124, u'C': 8, u'H': 11, u'O': 2, u'N': 2, u'Br': 1}","InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)",0,"[11, 12]",[3.49],CC(C)n1c(=O)[nH]c(C)c(Br)c1=O,"[0, 1]"
C19109,KEGG,"{u'e-': 110, u'H': 22, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",0,[22],[],CN(C)C(=O)NC1CCCCCCC1,[0]
C19110,KEGG,"{u'e-': 122, u'H': 22, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)",0,[22],[],CN(C)C(=O)NC1CCC2C3CCC(C3)C12,[0]
C19111,KEGG,"{u'e-': 122, u'H': 22, u'C': 13, u'O': 1, u'N': 2}","InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)",0,[22],[],CN(C)C(=O)NC1CC2CC1C1CCCC21,[0]
C19112,KEGG,"{u'e-': 136, u'C': 10, u'H': 16, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3",1,"[15, 16]",[12.69],CN1CC(O)N(C1=O)c1nnc(s1)C(C)(C)C,"[-1, 0]"
C19113,KEGG,"{u'e-': 22, u'H': 2, u'C': 1, u'N': 2}",InChI=1S/CN2.Ca/c2-1-3;/q-2;+2,0,"[2, 3]",[3.56],N=C=N,"[0, 1]"
C19114,KEGG,"{u'e-': 120, u'H': 4, u'C': 8, u'O': 2, u'Cl': 3}","InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)",0,"[4, 5]",[3.0],[O-]C(=O)Cc1c(Cl)ccc(Cl)c1Cl,"[-1, 0]"
C19115,KEGG,"{u'e-': 120, u'H': 10, u'C': 10, u'O': 2, u'Cl': 2}","InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3",0,[10],[],COC(=O)C(Cl)Cc1ccc(Cl)cc1,[0]
C19116,KEGG,"{u'e-': 98, u'H': 10, u'C': 11, u'O': 1, u'N': 2}","InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)14-11-7-4-8-12-13-11/h2-8H,1H3",0,"[10, 11]",[1.0],Cc1ccccc1Oc1nnccc1,"[0, 1]"
C19117,KEGG,"{u'e-': 96, u'H': 7, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2",0,[7],[],N#CCON=C(C#N)c1ccccc1,[0]
C19118,KEGG,"{u'e-': 110, u'H': 6, u'C': 4, u'S': 4, u'O': 2}",InChI=1S/C4H6O2S4/c1-5-3(7)9-10-4(8)6-2/h1-2H3,0,[6],[],COC(=S)SSC(=S)OC,[0]
C19119,KEGG,"{u'e-': 148, u'H': 14, u'C': 12, u'O': 6, u'N': 2}","InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3",0,[14],[],CCC(C)c1c(OC(=O)C)c(cc(c1)N(=O)=O)N(=O)=O,[0]
C19120,KEGG,"{u'e-': 126, u'H': 10, u'C': 6, u'S': 4, u'O': 2}","InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3",0,[10],[],CCOC(=S)SSC(=S)OCC,[0]
C19121,KEGG,"{u'e-': 180, u'C': 16, u'Cl': 1, u'H': 11, u'O': 4, u'N': 1, u'S': 1}","InChI=1S/C16H12ClNO4S/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)",0,"[11, 12]",[3.17],CC(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(=O)[O-],"[-1, 0]"
C19122,KEGG,"{u'e-': 128, u'C': 3, u'O': 1, u'Cl': 6}","InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9",0,[0],[],ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl,[0]
C19123,KEGG,"{u'e-': 132, u'C': 9, u'Cl': 2, u'H': 6, u'O': 3, u'N': 2}","InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3",0,[6],[],Cn1c(=O)on(c1=O)c1cc(Cl)c(Cl)cc1,[0]
C19124,KEGG,"{u'e-': 128, u'H': 16, u'C': 16, u'O': 2}","InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3",0,[16],[],COc1c(C)cc(cc1)C(=O)c1cccc(C)c1,[0]
C19125,KEGG,"{u'e-': 102, u'H': 6, u'C': 12, u'O': 3}",InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H,0,[6],[],O=C1OC(=O)c2c3c(cccc13)ccc2,[0]
C19126,KEGG,"{u'e-': 168, u'C': 12, u'H': 7, u'O': 4, u'N': 3, u'Br': 1}","InChI=1S/C12H8BrN3O4/c13-9-8(15-10(17)12(19)20)6-14-16(11(9)18)7-4-2-1-3-5-7/h1-6H,(H,15,17)(H,19,20)",1,"[6, 7, 8]","[13.12, 1.76]",[O-]C(=O)C(=O)Nc1c(Br)c(=O)n(nc1)c1ccccc1,"[-2, -1, 0]"
C19127,KEGG,"{u'e-': 72, u'H': 7, u'C': 4, u'S': 2, u'O': 1}","InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",0,"[7, 8]",[1.13],CC(C)OC(=S)[S-],"[-1, 0]"
C19128,KEGG,"{u'e-': 98, u'H': 7, u'C': 6, u'O': 5, u'N': 2}","InChI=1S/C6H8N2O5/c9-3-1-6(13,2-4(10)11)5(12)8-7-3/h13H,1-2H2,(H,7,9)(H,8,12)(H,10,11)",1,"[6, 7, 8, 9, 10]","[13.98, 5.74, 3.79, 2.17]",OC1(CC(=O)[O-])CC(=O)NNC1=O,"[-2, -1, 0, 1, 2]"
C19129,KEGG,"{u'e-': 152, u'H': 27, u'C': 17, u'O': 2, u'N': 1}","InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)",0,"[27, 28, 29]","[4.5, 2.94]",CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C,"[0, 1, 2]"
C19130,KEGG,"{u'e-': 160, u'H': 7, u'C': 10, u'O': 1, u'Cl': 5}","InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2",0,[7],[],Clc1cc(cc(Cl)c1)C1(CC(Cl)(Cl)Cl)CO1,[0]
C19131,KEGG,"{u'e-': 170, u'C': 11, u'Cl': 1, u'H': 25, u'O': 6, u'Si': 1}","InChI=1S/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3",0,[25],[],COCCO[Si](CCCl)(OCCOC)OCCOC,[0]
C19132,KEGG,"{u'e-': 136, u'C': 4, u'H': 8, u'O': 8, u'N': 1, u'P': 2}","InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",2,"[6, 7, 8, 9, 10, 11]","[8.49, 7.89, 4.17, 1.86, 1.26]",OP(=O)([O-])CN(CC(=O)[O-])CP(=O)(O)[O-],"[-5, -4, -3, -2, -1, 0]"
C19133,KEGG,"{u'e-': 150, u'H': 36, u'C': 18, u'N': 1}","InChI=1S/C18H36N/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1",0,[36],[],CC(C)CCCC(C)CC[N+]1(CC=C)CCCCC1,[1]
C19134,KEGG,"{u'e-': 112, u'H': 19, u'C': 13, u'O': 1, u'N': 1}","InChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+",0,"[19, 20]",[3.09],CC1(C)C2CCC1(C)/C(=N/OCC#C)/C2,"[0, 1]"
C19135,KEGG,"{u'e-': 144, u'H': 25, u'C': 15, u'O': 1, u'N': 3}","InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+",1,"[24, 25, 26]","[13.69, 1.91]",CC(C)(C)C(O)/C(=C\C1CCCCC1)/n1cncn1,"[-1, 0, 1]"
C19136,KEGG,"{u'e-': 106, u'H': 10, u'C': 11, u'S': 1, u'N': 2}","InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)",1,"[9, 10, 11]","[12.74, 1.67]",NC(=S)Nc1cccc2ccccc12,"[-1, 0, 1]"
C19137,KEGG,"{u'e-': 102, u'H': 10, u'C': 3, u'S': 2, u'N': 6}","InChI=1S/C3H10N6S2/c4-2(10)8-6-1-7-9-3(5)11/h6-7H,1H2,(H3,4,8,10)(H3,5,9,11)",0,"[10, 11, 12, 13]","[2.11, 1.42, 0.67]",NC(=S)NNCNNC(=S)N,"[0, 1, 2, 3]"
C19138,KEGG,"{u'e-': 90, u'H': 10, u'C': 7, u'N': 3, u'Cl': 1}","InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3",0,"[10, 11]",[3.33],CN(C)c1nc(Cl)nc(C)c1,"[0, 1]"
C19139,KEGG,"{u'e-': 268, u'H': 25, u'C': 33, u'O': 3, u'N': 3}","InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26-",1,"[24, 25, 26, 27, 28]","[12.25, 5.19, 4.2, 3.6]",OC(C1=CC2C3C(C1C2=C(c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1,"[-1, 0, 1, 2, 3]"
C19140,KEGG,"{u'e-': 192, u'C': 14, u'Cl': 2, u'H': 13, u'O': 2, u'N': 2, u'P': 1, u'S': 1}","InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)",1,"[12, 13, 14]","[8.33, 5.76]",CC(=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)N,"[-1, 0, 1]"
C19141,KEGG,"{u'e-': 122, u'H': 13, u'C': 14, u'O': 3}","InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3",0,"[13, 14]",[2.88],CC(C)(C)C(=O)[C-]1C(=O)c2ccccc2C1=O,"[-1, 0]"
C19142,KEGG,"{u'e-': 122, u'H': 18, u'C': 12, u'O': 4}","InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3",0,[18],[],CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,[0]
C19143,KEGG,"{u'e-': 126, u'H': 22, u'C': 12, u'O': 4}","InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3",0,[22],[],CCCCOC(=O)CCC(=O)OCCCC,[0]
C19144,KEGG,"{u'e-': 176, u'H': 24, u'C': 23, u'O': 1, u'N': 1}","InChI=1S/C23H23NO/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-16-18-25-19-17-24/h1-15H,16-19H2",1,"[23, 24]",[7.21],C1C[NH+](CCO1)C(c1ccccc1)(c1ccccc1)c1ccccc1,"[0, 1]"
C19145,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3",0,[26],[],CCCOC(=O)C1C(C)Cc2cc3c(OCO3)cc2C1C(=O)OCCC,[0]
C19146,KEGG,"{u'e-': 160, u'H': 22, u'C': 15, u'O': 6}","InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3",0,[22],[],CCOCCOCCOC(C)Oc1cc2c(OCO2)cc1,[0]
C19147,KEGG,"{u'e-': 176, u'H': 28, u'C': 18, u'S': 1, u'O': 3}","InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",0,[28],[],CCCCCCCCS(=O)C(C)Cc1cc2c(OCO2)cc1,[0]
C19148,KEGG,"{u'e-': 178, u'C': 14, u'Cl': 2, u'H': 13, u'O': 2, u'P': 1, u'S': 1}","InChI=1S/C14H13Cl2O2PS/c1-2-17-19(20,12-6-4-3-5-7-12)18-14-9-8-11(15)10-13(14)16/h3-10H,2H2,1H3",0,[13],[],CCOP(=S)(Oc1c(Cl)cc(Cl)cc1)c1ccccc1,[0]
C19149,KEGG,"{u'e-': 174, u'H': 4, u'C': 6, u'O': 4, u'Cl': 6}","InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2",0,[4],[],ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl,[0]
C19150,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'S': 2, u'N': 1}","InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)",0,"[10, 11]",[2.0],CCN(CC)C(=S)[S-],"[-1, 0]"
C19151,KEGG,"{u'e-': 472, u'C': 34, u'H': 38, u'O': 21, u'N': 6, u'P': 1}","InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45, 46]","[5.94, 5.31, 4.47, 4.04, 3.66, 3.28, 2.83, 1.76]",C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2c(ccc(O)c2)cc2c(=O)[nH]c(=O)nc12)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C19152,KEGG,"{u'e-': 336, u'C': 24, u'H': 26, u'O': 15, u'N': 4, u'P': 1}","InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/t10-,14-,16-,17+,19-/m0/s1",2,"[24, 25, 26, 27, 28, 29, 30, 31]","[12.94, 8.98, 5.41, 4.4, 3.82, 3.15, 1.78]",C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2c(ccc(O)c2)cc2c(=O)[nH]c(=O)nc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19153,KEGG,"{u'e-': 268, u'C': 19, u'H': 20, u'O': 12, u'N': 3, u'P': 1}","InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1",2,"[18, 19, 20, 21, 22, 23]","[12.9, 8.98, 5.36, 3.51, 1.78]",C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2c(ccc(O)c2)cc2c(=O)[nH]c(=O)nc12)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C19154,KEGG,"{u'e-': 190, u'H': 17, u'C': 16, u'O': 7, u'N': 3}","InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1",2,"[15, 16, 17, 18]","[12.9, 8.98, 5.36]",OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2c(ccc(O)c2)cc2c(=O)[nH]c(=O)nc12,"[-2, -1, 0, 1]"
C19155,KEGG,"{u'e-': 266, u'C': 13, u'H': 16, u'O': 13, u'N': 5, u'P': 2}","InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1",2,"[14, 15, 16, 17, 18, 19, 20, 21, 22]","[13.98, 12.46, 6.13, 4.96, 3.73, 3.04, 1.82, 0.18]",C[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C19156,KEGG,"{u'e-': 88, u'H': 4, u'C': 3, u'O': 6, u'P': 1}","InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1",0,"[4, 5, 6, 7]","[6.34, 3.7, 1.13]",C[C@H](OP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C19157,KEGG,"{u'e-': 90, u'Th': 1}",InChI=1S/Th/i1+0,0,[0],[],[232Th],[0]
C19158,KEGG,"{u'e-': 58, u'H': 4, u'C': 2, u'O': 1, u'Cl': 2}",InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2,0,[4],[],ClCOCCl,[0]
C19159,KEGG,"{u'e-': 94, u'Pu': 1}",InChI=1S/Pu,0,[0],[],[Pu],[0]
C19160,KEGG,"{u'e-': 42, u'H': 5, u'C': 2, u'O': 1, u'Cl': 1}","InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3",0,[5],[],COCCl,[0]
C19161,KEGG,"{u'e-': 18, u'Cr': 1}",InChI=1S/Cr/q+6,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Cr+6],"[6, 7, 8, 9, 10]"
C19162,KEGG,"{u'e-': 18, u'H': 3, u'P': 1}",InChI=1S/H3P/h1H3/i1+1,0,[3],[],[32PH3],[0]
C19163,KEGG,{},,0,[0],[],,[0]
C19164,KEGG,"{u'e-': 82, u'H': 8, u'C': 4, u'S': 1, u'Cl': 2}",InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2,0,[8],[],ClCCSCCCl,[0]
C19165,KEGG,"{u'e-': 82, u'H': 6, u'C': 7, u'Cl': 2}","InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H",0,[6],[],ClC(Cl)c1ccccc1,[0]
C19166,KEGG,"{u'e-': 98, u'H': 5, u'C': 7, u'Cl': 3}","InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",0,[5],[],ClC(Cl)(Cl)c1ccccc1,[0]
C19167,KEGG,"{u'e-': 66, u'H': 7, u'C': 7, u'Cl': 1}","InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",0,[7],[],ClCc1ccccc1,[0]
C19168,KEGG,"{u'e-': 72, u'H': 5, u'C': 7, u'O': 1, u'Cl': 1}",InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H,0,[5],[],ClC(=O)c1ccccc1,[0]
C19169,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'N': 1, u'Cl': 1}","InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",0,"[8, 9]",[3.41],Cc1c(N)ccc(Cl)c1,"[0, 1]"
C19170,KEGG,"{u'e-': 164, u'C': 9, u'Cl': 1, u'H': 16, u'O': 7, u'N': 3}","InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1",2,"[14, 15, 16, 17]","[13.77, 12.78, 4.04]",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)N(CCCl)N=O)C=O,"[-2, -1, 0, 1]"
C19171,KEGG,"{u'e-': 27, u'Co': 1}",InChI=1S/Co,0,[0],[],[Co],[0]
C19172,KEGG,{},,0,[0],[],,[0]
C19173,KEGG,"{u'e-': 118, u'H': 10, u'C': 18}",InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H,0,[10],[],C1=Cc2c3c1cc1cccc4ccc(cc2)c3c14,[0]
C19174,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,0,[14],[],c1ccc2c(c1)cc1ccc3cccc4c3c1c2c1ccccc41,[0]
C19175,KEGG,"{u'e-': 56, u'C': 3, u'Cl': 1, u'H': 6, u'O': 1, u'N': 1}",InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,0,[6],[],CN(C)C(=O)Cl,[0]
C19176,KEGG,"{u'e-': 34, u'H': 8, u'C': 2, u'N': 2}","InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",0,"[8, 9, 10]","[6.08, 3.21]",CNNC,"[0, 1, 2]"
C19177,KEGG,"{u'e-': 66, u'H': 6, u'C': 2, u'S': 1, u'O': 4}","InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",0,[6],[],COS(=O)(=O)OC,[0]
C19178,KEGG,"{u'e-': 62, u'H': 7, u'C': 3, u'O': 2, u'N': 3}","InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",0,"[7, 8, 9]","[4.58, 1.43]",CCN(N=O)C(=O)N,"[0, 1, 2]"
C19179,KEGG,{},,0,[0],[],,[0]
C19180,KEGG,"{u'e-': 104, u'H': 11, u'C': 11, u'N': 4}","InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",1,"[10, 11, 12]","[8.48, 3.63]",Cn1c(N)[nH+]c2c1ccc1ncccc21,"[0, 1, 2]"
C19181,KEGG,"{u'e-': 58, u'H': 6, u'C': 2, u'S': 1, u'O': 3}","InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",0,[6],[],COS(=O)(=O)C,[0]
C19182,KEGG,"{u'e-': 326, u'C': 9, u'H': 15, u'O': 4, u'P': 1, u'Br': 6}","InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",0,[15],[],BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr,[0]
C19183,KEGG,{},,0,[0],[],,[0]
C19184,KEGG,"{u'e-': 50, u'H': 3, u'C': 2, u'Br': 1}","InChI=1S/C2H3Br/c1-2-3/h2H,1H2",0,[3],[],BrC=C,[0]
C19185,KEGG,"{u'e-': 24, u'H': 3, u'C': 2, u'F': 1}","InChI=1S/C2H3F/c1-2-3/h2H,1H2",0,[3],[],FC=C,[0]
C19186,KEGG,"{u'e-': 96, u'H': 9, u'C': 11, u'N': 3}","InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)",1,"[8, 9]",[9.69],Nc1ccc2c([nH]1)nc1ccccc21,"[-1, 0]"
C19187,KEGG,"{u'e-': 104, u'H': 11, u'C': 12, u'N': 3}","InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",0,"[11, 12, 13]","[3.06, 0.35]",Nc1ccc(cc1)N=Nc1ccccc1,"[0, 1, 2]"
C19188,KEGG,"{u'e-': 120, u'H': 15, u'C': 14, u'N': 3}","InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+",0,"[15, 16, 17]","[2.99, 0.5]",Cc1ccccc1N=Nc1cc(C)c(N)cc1,"[0, 1, 2]"
C19189,KEGG,"{u'e-': 108, u'C': 6, u'H': 4, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)",0,"[4, 5, 6]","[6.97, 3.97]",[NH2+]=c1[n-]nc(s1)c1ccc(o1)N(=O)=O,"[0, 1, 2]"
C19190,KEGG,"{u'e-': 546, u'H': 106, u'C': 56, u'O': 13}","InChI=1S/C56H106O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(57)65-43-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)44-66-48(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-56,59-64H,3-44H2,1-2H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1",4,"[102, 103, 104, 105, 106]","[13.49, 12.99, 12.43, 11.91]",CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C19191,KEGG,"{u'e-': 66, u'H': 9, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",0,"[9, 10]",[4.42],COc1ccccc1N,"[0, 1]"
C19192,KEGG,{},,0,[0],[],,[0]
C19193,KEGG,"{u'e-': 144, u'H': 22, u'C': 17, u'N': 3}","InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",1,"[21, 22, 23, 24]","[10.51, 3.78, 3.07]",CN(C)c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C,"[0, 1, 2, 3]"
C19194,KEGG,"{u'e-': 90, u'H': 8, u'C': 5, u'O': 4, u'N': 3}","InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1",2,"[6, 7, 8, 9]","[8.99, 8.38, 1.55]",[NH3+][C@@H](COC(=O)C[N+]#N)C(=O)[O-],"[-1, 0, 1, 2]"
C19195,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H,0,[12],[],C1=Cc2c3ccc4ccccc4c3cc3cccc1c23,[0]
C19196,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H,0,[12],[],c1ccc2c3c(ccc2c1)c1c2c3cccc2ccc1,[0]
C19197,KEGG,"{u'e-': 120, u'H': 12, u'C': 18}",InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H,0,[12],[],c1ccc2c(ccc3c2c2ccccc2cc3)c1,[0]
C19198,KEGG,"{u'e-': 376, u'C': 39, u'H': 40, u'O': 6, u'N': 3, u'S': 2}","InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-10-24-37(25-11-29)49(43,44)45)35-20-14-32(15-21-35)39(31-12-18-34(19-13-31)40(3)4)33-16-22-36(23-17-33)42(6-2)28-30-8-7-9-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1",0,"[40, 41, 42]","[3.85, 3.24]",CCN(Cc1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-],"[-1, 0, 1]"
C19199,KEGG,"{u'e-': 126, u'H': 10, u'C': 5, u'O': 2, u'Br': 2}","InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2",0,[10],[],OCC(CO)(CBr)CBr,[0]
C19200,KEGG,{},,0,[0],[],,[0]
C19201,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3",0,[6],[],CC1CC(=O)O1,[0]
C19202,KEGG,{},,0,[0],[],,[0]
C19203,KEGG,{},,0,[0],[],,[0]
C19204,KEGG,"{u'e-': 192, u'H': 2, u'C': 9, u'O': 4, u'Cl': 6}","InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)",0,"[2, 3, 4]","[4.63, 2.67]",[O-]C(=O)C1C(C(=O)[O-])C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,"[-2, -1, 0]"
C19205,KEGG,"{u'e-': 108, u'H': 3, u'C': 5, u'O': 3, u'Cl': 3}","InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H",1,"[2, 3]",[11.48],OC1OC(=O)C(=C1C(Cl)Cl)Cl,"[-1, 0]"
C19206,KEGG,"{u'e-': 48, u'H': 7, u'C': 4, u'Cl': 1}","InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3",0,[7],[],CC(=CCl)C,[0]
C19207,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'N': 2, u'Cl': 1}","InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",0,"[7, 8]",[3.6],Nc1c(N)cc(Cl)cc1,"[0, 1]"
C19208,KEGG,"{u'e-': 46, u'H': 5, u'C': 4, u'Cl': 1}","InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",0,[5],[],ClC(=C)C=C,[0]
C19209,KEGG,"{u'e-': 408, u'C': 37, u'H': 28, u'O': 10, u'N': 4, u'S': 3}","InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40-;;",1,"[27, 28, 29]","[11.78, 0.52]",Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1c(C)cc(cc1)c1cc(C)c(NN=C2C(=O)C=Cc3cc(cc(c23)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1,"[-3, -2, -1]"
C19210,KEGG,"{u'e-': 152, u'H': 18, u'C': 19, u'N': 3}","InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H",1,"[17, 18, 19, 20]","[10.29, 3.65, 2.89]",Nc1ccc(cc1)C(=C1C=CC(=[NH2+])C=C1)c1ccc(N)cc1,"[0, 1, 2, 3]"
C19211,KEGG,"{u'e-': 184, u'C': 14, u'H': 7, u'O': 2, u'N': 1, u'Br': 2}","InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2",0,"[7, 8]",[0.34],Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,"[0, 1]"
C19212,KEGG,"{u'e-': 82, u'C': 2, u'Cl': 1, u'H': 1, u'O': 2, u'Br': 1}","InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)",0,"[1, 2]",[1.97],[O-]C(=O)C(Cl)Br,"[-1, 0]"
C19213,KEGG,"{u'e-': 466, u'C': 34, u'H': 24, u'O': 16, u'N': 6, u'S': 4}","InChI=1S/C34H28N6O16S4.4Na.4H/c1-55-25-6-4-15(9-24(25)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42)16-3-5-23(26(10-16)56-2)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41;;;;;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;;;/b39-37+,40-38+;;;;;;;;",2,"[22, 23, 24, 25, 26]","[11.54, 10.94, 2.32, 1.71]",COc1c(NN=C2C(=O)c3c(N)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)cc1,"[-6, -5, -4, -3, -2]"
C19214,KEGG,"{u'e-': 162, u'H': 16, u'C': 18, u'O': 3, u'N': 2}","InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+",1,"[15, 16]",[11.83],COc1cc(NN=C2C(=O)C=Cc3ccccc23)c(OC)cc1,"[-1, 0]"
C19215,KEGG,"{u'e-': 50, u'S': 1, u'O': 4}","InChI=1S/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2",0,"[0, 1]",[1.9],[O-]S(=O)(=O)[O-],"[-2, -1]"
C19216,KEGG,"{u'e-': 74, u'H': 11, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3",0,"[11, 12]",[4.63],COc1c(N)cc(C)cc1,"[0, 1]"
C19217,KEGG,"{u'e-': 142, u'H': 16, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)",0,"[16, 17, 18, 19, 20]","[6.28, 5.53, 1.46, 0.84]",CC(=O)Nc1ccc(cc1)c1ccc(NC(=O)C)cc1,"[0, 1, 2, 3, 4]"
C19218,KEGG,"{u'e-': 74, u'H': 10, u'C': 7, u'O': 1, u'N': 2}","InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3",0,"[10, 11, 12]","[5.71, 2.98]",COc1c(N)cc(N)cc1,"[0, 1, 2]"
C19219,KEGG,"{u'e-': 146, u'H': 13, u'C': 21, u'N': 1}",InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H,0,"[13, 14]",[5.2],c1ccc2c(ccc3nc4c(ccc5ccccc45)cc23)c1,"[0, 1]"
C19220,KEGG,"{u'e-': 146, u'H': 13, u'C': 21, u'N': 1}",InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H,0,"[13, 14]",[5.79],c1ccc2c(ccc3nc4c(cc23)c2ccccc2cc4)c1,"[0, 1]"
C19221,KEGG,"{u'e-': 140, u'H': 13, u'C': 20, u'N': 1}","InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H",0,[13],[],[nH]1c2c(c3c1ccc1ccccc31)c1ccccc1cc2,[0]
C19222,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H,0,[14],[],c1ccc2c(c1)cc1ccc3c4c(ccc2c14)cc1ccccc31,[0]
C19223,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H,0,[14],[],c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34,[0]
C19224,KEGG,"{u'e-': 102, u'H': 6, u'C': 3, u'O': 1, u'Br': 2}","InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2",0,[6],[],OCC(Br)CBr,[0]
C19225,KEGG,"{u'e-': 130, u'H': 10, u'C': 12, u'N': 2, u'Cl': 2}","InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",0,"[10, 11, 12]","[2.95, 1.97]",Nc1c(Cl)cc(cc1)c1cc(Cl)c(N)cc1,"[0, 1, 2]"
C19226,KEGG,"{u'e-': 138, u'C': 12, u'Cl': 2, u'H': 10, u'O': 1, u'N': 2}","InChI=1S/C12H10Cl2N2O/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8/h1-6H,15-16H2",0,"[10, 11, 12]","[3.02, 2.22]",Nc1c(Cl)cc(Oc2cc(Cl)c(N)cc2)cc1,"[0, 1, 2]"
C19227,KEGG,"{u'e-': 50, u'H': 12, u'C': 4, u'N': 2}","InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3",0,"[12, 13, 14]","[6.34, 3.57]",CCNNCC,"[0, 1, 2]"
C19228,KEGG,"{u'e-': 118, u'H': 14, u'C': 12, u'O': 4}","InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2",0,[14],[],C(Oc1cc(OCC2CO2)ccc1)C1CO1,[0]
C19229,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3",0,[12],[],CCCc1cc2c(OCO2)cc1,[0]
C19230,KEGG,"{u'e-': 98, u'H': 14, u'C': 6, u'S': 1, u'O': 4}","InChI=1S/C6H14O4S/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",0,[14],[],CC(C)OS(=O)(=O)OC(C)C,[0]
C19231,KEGG,"{u'e-': 130, u'H': 16, u'C': 14, u'O': 2, u'N': 2}","InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",0,"[16, 17, 18]","[4.55, 3.57]",COc1c(N)ccc(c1)c1cc(OC)c(N)cc1,"[0, 1, 2]"
C19232,KEGG,"{u'e-': 144, u'H': 11, u'C': 11, u'O': 4, u'N': 5}","InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7+",0,"[11, 12]",[4.09],CN(C)C=Nc1nnc(o1)C=Cc1ccc(o1)N(=O)=O,"[0, 1]"
C19233,KEGG,"{u'e-': 34, u'H': 8, u'C': 2, u'N': 2}","InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",0,"[8, 9, 10]","[5.88, 2.09]",CN(C)N,"[0, 1, 2]"
C19234,KEGG,"{u'e-': 150, u'H': 8, u'C': 16, u'O': 4, u'N': 2}",InChI=1S/C16H8N2O4/c19-17(20)13-8-7-10-9-3-2-6-14(18(21)22)16(9)12-5-1-4-11(13)15(10)12/h1-8H,0,[8],[],O=N(=O)c1cccc2c1c1c3c2ccc(c3ccc1)N(=O)=O,[0]
C19235,KEGG,"{u'e-': 150, u'H': 8, u'C': 16, u'O': 4, u'N': 2}",InChI=1S/C16H8N2O4/c19-17(20)9-4-5-10-11-2-1-3-13-15(18(21)22)7-6-12(16(11)13)14(10)8-9/h1-8H,0,[8],[],O=N(=O)c1cc2c(cc1)c1c3c2ccc(c3ccc1)N(=O)=O,[0]
C19236,KEGG,"{u'e-': 140, u'H': 12, u'C': 14, u'O': 2, u'N': 4}","InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2",0,"[12, 13, 14, 15]","[3.85, 3.02, 0.68]",Nc1c2C(=O)c3c(N)ccc(N)c3C(=O)c2c(N)cc1,"[0, 1, 2, 3]"
C19237,KEGG,"{u'e-': 40, u'H': 8, u'C': 4, u'O': 1}","InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3",0,[8],[],CCC1CO1,[0]
C19238,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3",0,[8],[],CCOC(=O)C=C,[0]
C19239,KEGG,"{u'e-': 66, u'H': 8, u'C': 3, u'S': 1, u'O': 3}","InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3",0,[8],[],CCOS(=O)(=O)C,[0]
C19240,KEGG,"{u'e-': 130, u'C': 8, u'H': 6, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)",0,"[6, 7, 8, 9]","[3.31, 1.97, 0.11]",O=CNNc1nc(cs1)c1ccc(o1)N(=O)=O,"[0, 1, 2, 3]"
C19241,KEGG,"{u'e-': 390, u'H': 56, u'C': 34, u'O': 15, u'N': 1}","InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22-,23-,24+,25+,26-,27-,32+/m0/s1",1,"[55, 56, 57, 58, 59, 60]","[9.53, 5.35, 4.77, 3.75, 3.16]",CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C19242,KEGG,"{u'e-': 382, u'H': 56, u'C': 34, u'O': 14, u'N': 1}","InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1",1,"[55, 56, 57, 58, 59, 60]","[9.53, 5.35, 4.77, 3.75, 3.16]",CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C19243,KEGG,"{u'e-': 230, u'H': 29, u'C': 23, u'O': 7, u'N': 1}","InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1",1,"[28, 29, 30]","[11.75, 1.87]",COC(=O)C(=CC)C=C(C)/C=C(\C)/C=CC=C(C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O,"[-1, 0, 1]"
C19244,KEGG,"{u'e-': 104, u'H': 11, u'C': 11, u'N': 4}","InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",1,"[10, 11, 12]","[9.03, 2.52]",Cc1cccn2c3c(ccc(=[NH2+])[nH]3)nc12,"[0, 1, 2]"
C19245,KEGG,"{u'e-': 96, u'H': 9, u'C': 10, u'N': 4}","InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)",1,"[8, 9, 10]","[9.08, 2.26]",[NH2+]=c1[nH]c2c(cc1)nc1ccccn21,"[0, 1, 2]"
C19246,KEGG,"{u'e-': 38, u'H': 4, u'C': 3, u'O': 2}","InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2",0,[4],[],O=CC1CO1,[0]
C19247,KEGG,"{u'e-': 136, u'H': 17, u'C': 11, u'O': 4, u'N': 3}","InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3",0,"[17, 18]",[1.25],CNc1c(cc(cc1)N(CCO)CCO)N(=O)=O,"[0, 1]"
C19248,KEGG,"{u'e-': 114, u'C': 2, u'Cl': 6}","InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8",0,[0],[],ClC(Cl)(Cl)C(Cl)(Cl)Cl,[0]
C19249,KEGG,"{u'e-': 52, u'H': 8, u'C': 6, u'O': 1}","InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+",0,[8],[],C/C=C/C=CC=O,[0]
C19250,KEGG,"{u'e-': 98, u'C': 6, u'H': 18, u'O': 1, u'N': 3, u'P': 1}","InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",0,"[18, 19]",[0.87],CN(C)P(=O)(N(C)C)N(C)C,"[0, 1]"
C19251,KEGG,"{u'e-': 144, u'H': 12, u'C': 22}",InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H,0,[12],[],c1ccc2c(c1)c1cc3cccc4ccc5ccc2c1c5c34,[0]
C19252,KEGG,"{u'e-': 160, u'H': 20, u'C': 20, u'N': 3}","InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;",1,"[19, 20, 21, 22]","[10.35, 3.62, 2.85]",Cc1c(N)ccc(c1)C(=C1C=CC(=[NH2+])C=C1)c1ccc(N)cc1,"[0, 1, 2, 3]"
C19253,KEGG,"{u'e-': 104, u'H': 11, u'C': 12, u'N': 3}","InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)",1,"[10, 11]",[9.65],Cc1c(N)[nH]c2nc3ccccc3c2c1,"[-1, 0]"
C19254,KEGG,"{u'e-': 112, u'H': 13, u'C': 12, u'N': 4}","InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)",1,"[12, 13, 14]","[8.46, 4.07]",Cn1c(N)[nH+]c2c1c(C)cc1ncccc21,"[0, 1, 2]"
C19255,KEGG,"{u'e-': 112, u'H': 11, u'C': 11, u'N': 5}","InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",1,"[10, 11, 12]","[7.59, 0.78]",Cn1c(N)nc2c1ccc1ncc(C)nc21,"[-1, 0, 1]"
C19256,KEGG,"{u'e-': 160, u'C': 13, u'Cl': 2, u'H': 18, u'O': 2, u'N': 2}","InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",1,"[17, 18, 19, 20]","[9.51, 2.62, 1.29]",[NH3+]C(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)[O-],"[-1, 0, 1, 2]"
C19257,KEGG,"{u'e-': 32, u'H': 8, u'C': 3, u'N': 1}","InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3",1,"[7, 8]",[7.95],CC1C[NH2+]1,"[0, 1]"
C19258,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5-",0,"[8, 9]",[4.14],CC(=O)OCN=N(=O)C,"[0, 1]"
C19259,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3",0,[14],[],Cc1cc2ccccc2c2c1c1ccccc1cc2,[0]
C19260,KEGG,"{u'e-': 122, u'H': 18, u'C': 15, u'N': 2}","InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3",0,"[18, 19, 20]","[4.68, 3.81]",Cc1c(N)ccc(Cc2cc(C)c(N)cc2)c1,"[0, 1, 2]"
C19261,KEGG,"{u'e-': 44, u'H': 7, u'C': 4, u'N': 2}","InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",2,"[5, 6, 7]","[13.92, 7.52]",Cc1[nH+]cc[nH]1,"[-1, 0, 1]"
C19262,KEGG,"{u'e-': 44, u'H': 7, u'C': 4, u'N': 2}","InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",2,"[5, 6, 7]","[13.78, 7.49]",Cc1c[nH]c[nH+]1,"[-1, 0, 1]"
C19263,KEGG,"{u'e-': 56, u'H': 12, u'C': 6, u'O': 1}","InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",0,[12],[],CC(C)CC(=O)C,[0]
C19264,KEGG,"{u'e-': 138, u'H': 9, u'C': 15, u'O': 4, u'N': 1}","InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3",0,[9],[],Cc1c(c2c(cc1)C(=O)c1ccccc1C2=O)N(=O)=O,[0]
C19265,KEGG,"{u'e-': 74, u'C': 5, u'H': 6, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",2,"[4, 5, 6]","[10.23, 8.57]",Cc1cc(O)nc(=S)[nH]1,"[-2, -1, 0]"
C19266,KEGG,"{u'e-': 144, u'H': 20, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3",0,"[20, 21, 22]","[3.73, 3.12]",CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C,"[0, 1, 2]"
C19267,KEGG,"{u'e-': 170, u'H': 16, u'C': 13, u'O': 6, u'N': 4}","InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+/t11-/m0/s1",0,"[16, 17]",[6.04],O=C1O[C@@H](CN2CCOCC2)CN1N=Cc1ccc(o1)N(=O)=O,"[0, 1]"
C19268,KEGG,"{u'e-': 110, u'C': 6, u'H': 6, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)",0,"[6, 7]",[3.47],O=C1NCCN1c1ncc(s1)N(=O)=O,"[0, 1]"
C19269,KEGG,"{u'e-': 104, u'H': 9, u'C': 12, u'O': 2, u'N': 1}","InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2",0,[9],[],O=N(=O)c1ccc2CCc3c2c1ccc3,[0]
C19270,KEGG,"{u'e-': 80, u'H': 7, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3",0,[7],[],COc1ccccc1N(=O)=O,[0]
C19271,KEGG,"{u'e-': 142, u'H': 11, u'C': 18, u'O': 2, u'N': 1}",InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,0,[11],[],O=N(=O)c1cc2c(ccc3ccccc23)c2ccccc12,[0]
C19272,KEGG,"{u'e-': 116, u'H': 8, u'C': 8, u'O': 4, u'N': 4}","InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+",0,"[8, 9, 10]","[3.78, 1.59]",O=C1NCCN1N=Cc1ccc(o1)N(=O)=O,"[0, 1, 2]"
C19273,KEGG,"{u'e-': 130, u'C': 9, u'H': 7, u'O': 4, u'N': 3, u'S': 1}","InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)",0,"[7, 8]",[4.16],CC(=O)Nc1nc(cs1)c1ccc(o1)N(=O)=O,"[0, 1]"
C19274,KEGG,"{u'e-': 90, u'C': 5, u'Cl': 2, u'H': 11, u'O': 1, u'N': 1}","InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3",0,"[11, 12]",[2.67],CN(=O)(CCCl)CCCl,"[0, 1]"
C19275,KEGG,"{u'e-': 32, u'H': 3, u'C': 1, u'O': 2, u'N': 1}",InChI=1S/CH3NO2/c1-2(3)4/h1H3,1,"[2, 3]",[8.3],CN(=O)=O,"[-1, 0]"
C19276,KEGG,"{u'e-': 128, u'H': 9, u'C': 16, u'O': 2, u'N': 1}",InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,0,[9],[],O=N(=O)c1cc2cccc3ccc4cccc1c4c23,[0]
C19277,KEGG,"{u'e-': 88, u'H': 18, u'C': 8, u'O': 1, u'N': 2}","InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",0,"[18, 19]",[3.3],CCCCN(CCCC)N=O,"[0, 1]"
C19278,KEGG,"{u'e-': 72, u'H': 10, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2",0,"[10, 11]",[3.15],OCCN(CCO)N=O,"[0, 1]"
C19279,KEGG,"{u'e-': 72, u'H': 14, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3",0,"[14, 15]",[3.3],CCCN(CCC)N=O,"[0, 1]"
C19280,KEGG,"{u'e-': 60, u'H': 7, u'C': 4, u'O': 1, u'N': 3}","InChI=1S/C4H7N3O/c1-7(6-8)4-2-3-5/h2,4H2,1H3",0,"[7, 8]",[3.38],CN(CCC#N)N=O,"[0, 1]"
C19281,KEGG,"{u'e-': 48, u'H': 8, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",0,"[8, 9]",[3.42],CCN(C)N=O,"[0, 1]"
C19282,KEGG,"{u'e-': 46, u'H': 6, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3",0,"[6, 7]",[0.74],CN(C=C)N=O,"[0, 1]"
C19283,KEGG,"{u'e-': 62, u'H': 8, u'C': 4, u'O': 2, u'N': 2}",InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,0,"[8, 9]",[3.14],O=NN1CCOCC1,"[0, 1]"
C19284,KEGG,"{u'e-': 62, u'H': 10, u'C': 5, u'O': 1, u'N': 2}",InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,0,"[10, 11]",[3.3],O=NN1CCCCC1,"[0, 1]"
C19285,KEGG,"{u'e-': 54, u'H': 8, u'C': 4, u'O': 1, u'N': 2}",InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,0,"[8, 9]",[3.3],O=NN1CCCC1,"[0, 1]"
C19286,KEGG,"{u'e-': 62, u'H': 5, u'C': 3, u'O': 3, u'N': 2}","InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)",0,"[5, 6, 7]","[3.71, 2.96]",CN(CC(=O)[O-])N=O,"[-1, 0, 1]"
C19287,KEGG,"{u'e-': 138, u'H': 14, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-17-14-8-4-3-7-13(14)10-11-16(17)20/h2-11,20H,1H3/b19-18+",1,"[13, 14, 15]","[11.84, 0.17]",Cc1ccccc1NN=C1C(=O)C=Cc2ccccc12,"[-1, 0, 1]"
C19288,KEGG,{},,0,[0],[],,[0]
C19289,KEGG,"{u'e-': 152, u'H': 11, u'C': 11, u'O': 5, u'N': 5}","InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+",2,"[9, 10, 11, 12]","[13.97, 13.29, 0.77]",OCN(CO)c1ncc(C=Cc2ccc(o2)N(=O)=O)nn1,"[-2, -1, 0, 1]"
C19290,KEGG,"{u'e-': 112, u'H': 12, u'C': 11, u'N': 5}","InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H/b16-15+;",2,"[10, 11, 12, 13]","[13.15, 10.39, 2.88]",Nc1[nH+]c(N)c(cc1)N=Nc1ccccc1,"[-1, 0, 1, 2]"
C19291,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2",0,[10],[],C(Oc1ccccc1)C1CO1,[0]
C19292,KEGG,{},,0,[0],[],,[0]
C19293,KEGG,"{u'e-': 234, u'C': 19, u'H': 16, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C19H18N2O7S2.2Na.H/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;;/q;;+1;/p-2/b21-20+;;;",1,"[15, 16, 17]","[9.78, 0.38]",Cc1cc(C)c(NN=C2C(=O)C(=Cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1C,"[-3, -2, -1]"
C19294,KEGG,"{u'e-': 226, u'C': 18, u'H': 14, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C18H16N2O7S2.2Na.H/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;;/q;;+1;/p-2/b20-19+;;;",1,"[13, 14, 15]","[9.78, 0.33]",Cc1cc(C)c(NN=C2C(=O)C(=Cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1,"[-3, -2, -1]"
C19295,KEGG,"{u'e-': 60, u'O': 3, u'Br': 1}","InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1",0,[0],[],[O-][Br](=O)=O,[-1]
C19296,KEGG,"{u'e-': 64, u'H': 6, u'C': 3, u'S': 1, u'O': 3}",InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2,0,[6],[],O=S1(=O)CCCO1,[0]
C19297,KEGG,"{u'e-': 38, u'H': 4, u'C': 3, u'O': 2}",InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,0,[4],[],O=C1CCO1,[0]
C19298,KEGG,"{u'e-': 90, u'H': 10, u'C': 12, u'O': 1}","InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1",1,"[9, 10]",[9.69],Oc1ccccc1c1ccccc1,"[-1, 0]"
C19299,KEGG,"{u'e-': 48, u'C': 2, u'F': 4}",InChI=1S/C2F4/c3-1(4)2(5)6,0,[0],[],FC(=C(F)F)F,[0]
C19300,KEGG,"{u'e-': 98, u'C': 1, u'O': 8, u'N': 4}","InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13",0,[0],[],O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O,[0]
C19301,KEGG,"{u'e-': 70, u'H': 8, u'C': 4, u'O': 3, u'N': 2}","InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3",0,[8],[],CCOC(=O)N(C)N=O,[0]
C19302,KEGG,"{u'e-': 40, u'H': 5, u'C': 2, u'S': 1, u'N': 1}","InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",1,"[4, 5, 6]","[12.17, 3.33]",CC(=S)N,"[-1, 0, 1]"
C19303,KEGG,"{u'e-': 114, u'H': 12, u'C': 12, u'S': 1, u'N': 2}","InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2",0,"[12, 13, 14]","[4.24, 3.35]",Nc1ccc(Sc2ccc(N)cc2)cc1,"[0, 1, 2]"
C19304,KEGG,"{u'e-': 66, u'C': 4, u'H': 4, u'O': 1, u'N': 2, u'S': 1}","InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",2,"[2, 3, 4]","[12.87, 8.59]",Oc1nc(=S)[nH]cc1,"[-2, -1, 0]"
C19305,KEGG,"{u'e-': 106, u'H': 12, u'C': 6, u'N': 1, u'Cl': 3}",InChI=1S/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H,0,"[12, 13]",[4.83],ClCCN(CCCl)CCCl,"[0, 1]"
C19306,KEGG,"{u'e-': 112, u'H': 13, u'C': 13, u'N': 3}","InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)",2,"[11, 12, 13, 14, 15]","[12.21, 9.86, 3.32, 0.87]",Cc1c2c3ccccc3nc2c(C)c(N)[nH]1,"[-2, -1, 0, 1, 2]"
C19307,KEGG,"{u'e-': 450, u'C': 34, u'H': 24, u'O': 14, u'N': 6, u'S': 4}","InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;",2,"[22, 23, 24, 25, 26]","[11.55, 10.95, 2.38, 1.78]",Cc1c(NN=C2C(=O)c3c(N)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(C)c(NN=C2C(=O)c3c(N)cc(cc3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])cc1,"[-6, -5, -4, -3, -2]"
C19308,KEGG,{},,0,[0],[],,[0]
C19309,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",0,[6],[],CC(=O)OC=C,[0]
C19310,KEGG,"{u'e-': 60, u'H': 12, u'C': 8}","InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",0,[12],[],C=CC1CCC=CC1,[0]
C19311,KEGG,"{u'e-': 76, u'H': 12, u'C': 8, u'O': 2}","InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2",0,[12],[],C1OC1C1CCC2OC2C1,[0]
C19312,KEGG,"{u'e-': 82, u'H': 10, u'C': 12}","InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",0,[10],[],C1Cc2c3c1cccc3ccc2,[0]
C19313,KEGG,{},,0,[0],[],,[0]
C19314,KEGG,"{u'e-': 120, u'H': 12, u'C': 18}","InChI=1S/C18H12/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-7,10H,8-9H2",0,[12],[],C1Cc2c3c1cc1cccc4ccc(cc2)c3c14,[0]
C19315,KEGG,"{u'e-': 142, u'H': 20, u'C': 17, u'N': 3}","InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3",1,"[19, 20, 21, 22]","[8.17, 2.45, 1.52]",CN(C)c1cc2[nH+]c3cc(ccc3cc2cc1)N(C)C,"[0, 1, 2, 3]"
C19316,KEGG,"{u'e-': 40, u'H': 5, u'C': 3, u'Cl': 1}","InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2",0,[5],[],ClCC=C,[0]
C19317,KEGG,"{u'e-': 52, u'H': 5, u'C': 4, u'S': 1, u'N': 1}","InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2",0,[5],[],C=CCN=C=S,[0]
C19318,KEGG,"{u'e-': 78, u'H': 14, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3",0,[14],[],CC(C)CC(=O)OCC=C,[0]
C19319,KEGG,"{u'e-': 90, u'H': 11, u'C': 12, u'N': 1}","InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2",0,"[11, 12]",[4.38],Nc1ccc2CCc3c2c1ccc3,"[0, 1]"
C19320,KEGG,"{u'e-': 124, u'H': 11, u'C': 15, u'O': 2, u'N': 1}","InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3",0,"[11, 12]",[1.5],Cc1c(N)c2c(cc1)C(=O)c1ccccc1C2=O,"[0, 1]"
C19321,KEGG,"{u'e-': 80, u'H': 6, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2",1,"[5, 6, 7]","[7.82, 2.21]",Nc1c(O)ccc(c1)N(=O)=O,"[-1, 0, 1]"
C19322,KEGG,"{u'e-': 80, u'H': 6, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2",1,"[5, 6, 7]","[9.02, 1.1]",Nc1c(O)cc(cc1)N(=O)=O,"[-1, 0, 1]"
C19323,KEGG,"{u'e-': 80, u'H': 6, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",1,"[5, 6, 7]","[7.28, 3.32]",Nc1cc(c(O)cc1)N(=O)=O,"[-1, 0, 1]"
C19324,KEGG,"{u'e-': 74, u'C': 3, u'H': 3, u'O': 2, u'N': 3, u'S': 1}","InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",1,"[2, 3, 4]","[7.99, 5.83]",Nc1ncc(s1)N(=O)=O,"[-1, 0, 1]"
C19325,KEGG,"{u'e-': 112, u'H': 23, u'C': 11, u'O': 2, u'N': 1}","InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)",1,"[22, 23, 24]","[10.21, 4.65]",[NH3+]CCCCCCCCCCC(=O)[O-],"[-1, 0, 1]"
C19326,KEGG,"{u'e-': 66, u'H': 9, u'C': 7, u'O': 1, u'N': 1}","InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",0,"[9, 10]",[5.11],COc1ccc(N)cc1,"[0, 1]"
C19327,KEGG,"{u'e-': 144, u'H': 12, u'C': 22}",InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H,0,[12],[],c1cc2cc3ccc4cccc5cc6ccc(c1)c2c6c3c45,[0]
C19328,KEGG,{},,0,[0],[],,[0]
C19329,KEGG,"{u'e-': 204, u'H': 24, u'C': 12, u'P': 3, u'N': 9}","InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2",0,"[24, 25, 26]","[5.75, 2.74]",C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1,"[0, 1, 2]"
C19330,KEGG,{},,0,[0],[],,[0]
C19331,KEGG,"{u'e-': 90, u'H': 11, u'As': 1, u'C': 5, u'O': 2}","InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",0,"[11, 12]",[2.9],C[As+](C)(C)CC(=O)[O-],"[0, 1]"
C19332,KEGG,"{u'e-': 48, u'H': 9, u'C': 4, u'O': 1, u'N': 1}","InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2",0,"[9, 10]",[6.24],OCCN1CC1,"[0, 1]"
C19333,KEGG,"{u'e-': 180, u'H': 22, u'C': 16, u'O': 6, u'N': 2}","InChI=1S/C16H22N2O6/c1-21-7-9-23-15-11(17-3-4-17)14(20)16(24-10-8-22-2)12(13(15)19)18-5-6-18/h3-10H2,1-2H3",0,[22],[],COCCOC1=C(N2CC2)C(=O)C(=C(N2CC2)C1=O)OCCOC,[0]
C19334,KEGG,"{u'e-': 96, u'H': 10, u'C': 12, u'N': 2}",InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+,0,"[10, 11]",[0.42],c1ccc(cc1)N=Nc1ccccc1,"[0, 1]"
C19335,KEGG,"{u'e-': 126, u'H': 12, u'C': 19}","InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-9-8-12-5-3-6-14-11-17(16)19(15)18(12)14/h1-10H,11H2",0,[12],[],C1c2c3c4c1c1ccccc1cc4ccc3ccc2,[0]
C19336,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-7-17-13(4-1)8-9-16-12-15-6-3-5-14-10-11-18(19(14)15)20(16)17/h1-12H,0,[12],[],C1=Cc2c3c(ccc4ccccc34)cc3cccc1c23,[0]
C19337,KEGG,"{u'e-': 120, u'H': 11, u'C': 17, u'N': 1}",InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H,0,"[11, 12]",[5.97],c1ccc2c(ccc3nc4ccccc4cc23)c1,"[0, 1]"
C19338,KEGG,"{u'e-': 120, u'H': 11, u'C': 17, u'N': 1}",InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H,0,"[11, 12]",[5.42],c1ccc2c(ccc3cc4ccccc4nc23)c1,"[0, 1]"
C19339,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H,0,[14],[],c1ccc2cc3c(ccc4c3ccc3ccccc43)cc2c1,[0]
C19340,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-2-8-16-15(7-1)13-14-21-19-11-4-3-9-17(19)18-10-5-6-12-20(18)22(16)21/h1-14H,0,[14],[],c1ccc2c(ccc3c2c2ccccc2c2ccccc32)c1,[0]
C19341,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H,0,[12],[],c1ccc2c(c1)c1cccc3cc4ccccc4c2c13,[0]
C19342,KEGG,"{u'e-': 118, u'H': 10, u'C': 18}",InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H,0,[10],[],c1cc2ccc3ccc4cccc5c4c3c2c5c1,[0]
C19343,KEGG,"{u'e-': 114, u'H': 12, u'C': 17}","InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2",0,[12],[],C1c2ccccc2c2c1c1ccccc1cc2,[0]
C19344,KEGG,"{u'e-': 114, u'H': 12, u'C': 17}","InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2",0,[12],[],C1c2ccccc2c2c1ccc1ccccc21,[0]
C19345,KEGG,"{u'e-': 72, u'H': 6, u'C': 6, u'O': 2, u'N': 2}","InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H",2,"[4, 5, 6, 7]","[10.66, 8.35, 0.56]",ON=C1C=CC(=NO)C=C1,"[-2, -1, 0, 1]"
C19346,KEGG,"{u'e-': 126, u'H': 10, u'C': 14, u'O': 4}",InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H,0,[10],[],O=C(OOC(=O)c1ccccc1)c1ccccc1,[0]
C19347,KEGG,"{u'e-': 124, u'C': 8, u'H': 16, u'O': 1, u'N': 3, u'P': 1, u'S': 1}","InChI=1S/C8H16N3OPS/c14-13(9-1-2-9,10-3-4-10)11-5-7-12-8-6-11/h1-8H2",0,[16],[],S=P(N1CC1)(N1CC1)N1CCOCC1,[0]
C19348,KEGG,"{u'e-': 82, u'H': 8, u'C': 4, u'O': 2, u'Cl': 2}",InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2,0,[8],[],ClCOCCOCCl,[0]
C19349,KEGG,"{u'e-': 122, u'H': 12, u'C': 10, u'O': 2, u'Cl': 2}","InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2",0,[12],[],ClCOCc1ccc(COCCl)cc1,[0]
C19350,KEGG,"{u'e-': 90, u'H': 12, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3",0,[12],[],CC(CCl)OC(C)CCl,[0]
C19351,KEGG,"{u'e-': 98, u'H': 14, u'C': 10, u'O': 3}","InChI=1S/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2",0,[14],[],C1CC(OC2CCC3OC23)C2OC12,[0]
C19352,KEGG,"{u'e-': 392, u'C': 37, u'H': 34, u'O': 9, u'N': 2, u'S': 3}","InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2",0,"[34, 35]",[3.5],CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-],"[-2, -1]"
C19353,KEGG,"{u'e-': 72, u'C': 2, u'Cl': 1, u'H': 1, u'N': 1, u'Br': 1}",InChI=1S/C2HBrClN/c3-2(4)1-5/h2H,0,[1],[],ClC(Br)C#N,[0]
C19354,KEGG,"{u'e-': 52, u'H': 5, u'C': 2, u'Br': 1}","InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",0,[5],[],CCBr,[0]
C19355,KEGG,"{u'e-': 66, u'H': 14, u'C': 6, u'O': 2}","InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",0,[14],[],CCCCOCCO,[0]
C19356,KEGG,"{u'e-': 74, u'H': 16, u'C': 7, u'O': 2}","InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3",0,[16],[],CC(O)COC(C)(C)C,[0]
C19357,KEGG,"{u'e-': 134, u'H': 10, u'C': 14, u'O': 5}","InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3",0,[10],[],CCOC(=O)c1cc2c(oc1=O)cc1occc1c2,[0]
C19358,KEGG,"{u'e-': 236, u'C': 20, u'H': 12, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;",1,"[11, 12]",[11.12],[O-]S(=O)(=O)c1ccc(NN=C2C=C(c3ccccc3C2=O)S(=O)(=O)[O-])c2ccccc12,"[-3, -2]"
C19359,KEGG,"{u'e-': 26, u'H': 2, u'N': 1, u'Cl': 1}",InChI=1S/ClH2N/c1-2/h2H2,0,"[2, 3]",[1.75],NCl,"[0, 1]"
C19360,KEGG,"{u'e-': 38, u'H': 2, u'C': 2, u'N': 1, u'Cl': 1}",InChI=1S/C2H2ClN/c3-1-2-4/h1H2,0,[2],[],ClCC#N,[0]
C19361,KEGG,"{u'e-': 42, u'H': 1, u'C': 1, u'F': 2, u'Cl': 1}",InChI=1S/CHClF2/c2-1(3)4/h1H,0,[1],[],FC(F)Cl,[0]
C19362,KEGG,"{u'e-': 34, u'H': 2, u'C': 1, u'F': 1, u'Cl': 1}",InChI=1S/CH2ClF/c2-1-3/h1H2,0,[2],[],FCCl,[0]
C19363,KEGG,"{u'e-': 48, u'H': 7, u'C': 4, u'Cl': 1}","InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3",0,[7],[],CC(=C)CCl,[0]
C19364,KEGG,"{u'e-': 80, u'C': 6, u'Cl': 1, u'H': 4, u'O': 2, u'N': 1}",InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,0,[4],[],Clc1cc(ccc1)N(=O)=O,[0]
C19365,KEGG,"{u'e-': 74, u'H': 7, u'C': 6, u'N': 2, u'Cl': 1}","InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2",0,"[7, 8, 9]","[4.11, 1.5]",Nc1cc(N)c(Cl)cc1,"[0, 1, 2]"
C19366,KEGG,"{u'e-': 74, u'H': 8, u'C': 7, u'N': 1, u'Cl': 1}","InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",0,"[8, 9]",[3.35],Cc1c(N)cc(Cl)cc1,"[0, 1]"
C19367,KEGG,"{u'e-': 58, u'H': 2, u'C': 2, u'F': 3, u'Cl': 1}","InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2",0,[2],[],FC(F)(F)CCl,[0]
C19368,KEGG,"{u'e-': 21, u'Cr': 1}",InChI=1S/Cr/q+3,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Cr+3],"[3, 4, 5, 6, 7]"
C19369,KEGG,"{u'e-': 112, u'H': 12, u'C': 12, u'N': 4}","InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15+;",0,"[12, 13, 14]","[3.57, 0.81]",Nc1cc(N)c(cc1)N=Nc1ccccc1,"[0, 1, 2]"
C19370,KEGG,"{u'e-': 222, u'C': 18, u'H': 13, u'O': 7, u'N': 4, u'S': 1}","InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1",0,"[13, 14]",[0.41],[O-]S(=O)(=O)c1c(Nc2ccccc2)ccc(Nc2c(cc(cc2)N(=O)=O)N(=O)=O)c1,"[-1, 0]"
C19371,KEGG,"{u'e-': 170, u'C': 16, u'H': 11, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;",1,"[10, 11, 12]","[8.06, 0.19]",[O-]S(=O)(=O)c1ccc(NN=C2C=CC(=O)c3ccccc23)cc1,"[-2, -1, 0]"
C19372,KEGG,"{u'e-': 210, u'C': 16, u'H': 10, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;",1,"[9, 10]",[11.78],[O-]S(=O)(=O)c1cc(c2c(C=CC(=O)C2=NNc2ccccc2)c1)S(=O)(=O)[O-],"[-3, -2]"
C19373,KEGG,"{u'e-': 160, u'H': 13, u'C': 17, u'O': 3, u'N': 3}","InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3/b19-18+",1,"[12, 13]",[11.08],Cc1cc(c(NN=C2C(=O)C=Cc3ccccc23)cc1)N(=O)=O,"[-1, 0]"
C19374,KEGG,"{u'e-': 134, u'H': 15, u'C': 16, u'O': 2, u'N': 1}","InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+",0,"[15, 16]",[2.15],Nc1ccccc1C(=O)OC/C=C/c1ccccc1,"[0, 1]"
C19375,KEGG,"{u'e-': 156, u'H': 12, u'C': 24}",InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H,0,[12],[],c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,[0]
C19376,KEGG,"{u'e-': 74, u'H': 11, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H3",0,"[11, 12]",[5.0],COc1cc(C)c(N)cc1,"[0, 1]"
C19377,KEGG,"{u'e-': 38, u'H': 6, u'C': 4, u'O': 1}","InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+",0,[6],[],C/C=C/C=O,[0]
C19378,KEGG,"{u'e-': 96, u'C': 6, u'H': 12, u'O': 3, u'N': 1, u'S': 1}","InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1",1,"[11, 12]",[13.06],[O-]S(=O)(=O)NC1CCCCC1,"[-2, -1]"
C19379,KEGG,"{u'e-': 300, u'C': 24, u'Cl': 2, u'H': 31, u'O': 7, u'N': 5}","InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-22(36)16(10-32)27-15(12-6-4-3-5-7-12)8-18(34)28-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)29-14/h3-7,13-17,19-20,27,32-33H,2,8-11H2,1H3,(H,28,34)(H,29,37)(H,30,35,36)/t13?,14-,15+,16-,17-,19?,20-/m0/s1",0,"[31, 32, 33, 34, 35, 36]","[6.31, 5.69, 4.52, 2.56, 1.98]",CC[C@@H]1NC(=O)[C@@H]2C(Cl)C(Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@@H](N[C@@H](CO)C(=O)NC1=O)c1ccccc1,"[0, 1, 2, 3, 4, 5]"
C19380,KEGG,"{u'e-': 126, u'H': 12, u'C': 19}","InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2",0,[12],[],C1c2cc3ccccc3c3c2c2c1cccc2cc3,[0]
C19381,KEGG,"{u'e-': 142, u'H': 16, u'C': 21}","InChI=1S/C21H16/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-2,4,6,8-13H,3,5,7H2",0,[16],[],C1Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1,[0]
C19382,KEGG,"{u'e-': 194, u'C': 17, u'Cl': 1, u'H': 12, u'O': 4, u'N': 2, u'S': 1}","InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;",1,"[11, 12]",[11.83],Cc1cc(N=Nc2c(O)ccc3ccccc23)c(cc1Cl)S(=O)(=O)[O-],"[-2, -1]"
C19383,KEGG,"{u'e-': 430, u'C': 12, u'O': 1, u'Br': 10}",InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,0,[0],[],Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,[0]
C19384,KEGG,"{u'e-': 80, u'H': 7, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",0,"[7, 8]",[1.96],Nc1c(N)cc(cc1)N(=O)=O,"[0, 1]"
C19385,KEGG,"{u'e-': 80, u'H': 7, u'C': 6, u'O': 2, u'N': 3}","InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2",0,"[7, 8]",[3.89],Nc1cc(c(N)cc1)N(=O)=O,"[0, 1]"
C19386,KEGG,"{u'e-': 66, u'H': 10, u'C': 7, u'N': 2}","InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3",0,"[10, 11, 12]","[6.52, 3.14]",Cc1c(N)ccc(N)c1,"[0, 1, 2]"
C19387,KEGG,"{u'e-': 22, u'H': 3, u'C': 1, u'N': 2}",InChI=1S/CH2N2/c1-3-2/h1H2,1,"[2, 3]",[9.57],C[N+]#N,"[0, 1]"
C19388,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H,0,[14],[],c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,[0]
C19389,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H,0,[14],[],c1ccc2c(ccc3cc4c(cc23)c2ccccc2cc4)c1,[0]
C19390,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H,0,[14],[],c1ccc2c(c1)c1cc3ccccc3c3cc4ccccc4c2c13,[0]
C19391,KEGG,"{u'e-': 140, u'H': 14, u'C': 21}","InChI=1S/C21H14/c1-3-7-17-14(5-1)11-12-19-20(17)13-16-10-9-15-6-2-4-8-18(15)21(16)19/h1-12H,13H2",0,[14],[],C1c2c(c3c1c1ccccc1cc3)c1ccccc1cc2,[0]
C19392,KEGG,"{u'e-': 184, u'H': 16, u'C': 28}",InChI=1S/C28H16/c1-3-9-19-17(7-1)15-25-21-11-5-6-12-22(21)26-16-18-8-2-4-10-20(18)24-14-13-23(19)27(25)28(24)26/h1-16H,0,[16],[],c1ccc2c(c1)cc1c3ccccc3c3cc4ccccc4c4ccc2c1c34,[0]
C19393,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H,0,[14],[],c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c34,[0]
C19394,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H,0,[14],[],c1ccc2c(c1)c1cccc3c1c1c(cccc21)c1ccccc31,[0]
C19395,KEGG,"{u'e-': 54, u'H': 1, u'C': 2, u'N': 1, u'Cl': 2}",InChI=1S/C2HCl2N/c3-2(4)1-5/h2H,0,[1],[],ClC(Cl)C#N,[0]
C19396,KEGG,"{u'e-': 90, u'H': 1, u'C': 2, u'Br': 2, u'N': 1}",InChI=1S/C2HBr2N/c3-2(4)1-5/h2H,0,[1],[],BrC(Br)C#N,[0]
C19397,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,0,[4],[],Clc1cc(Cl)ccc1,[0]
C19398,KEGG,"{u'e-': 64, u'H': 6, u'C': 4, u'Cl': 2}","InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+",0,[6],[],ClC/C=C/CCl,[0]
C19399,KEGG,"{u'e-': 90, u'H': 6, u'C': 6, u'N': 2, u'Cl': 2}","InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2",0,"[6, 7, 8]","[4.35, 0.45]",Nc1cc(Cl)c(N)c(Cl)c1,"[0, 1, 2]"
C19400,KEGG,"{u'e-': 72, u'H': 12, u'C': 5, u'S': 1, u'N': 2}","InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)",0,"[12, 13]",[2.01],CCNC(=S)NCC,"[0, 1]"
C19401,KEGG,"{u'e-': 108, u'H': 12, u'C': 16}","InChI=1S/C16H12/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-7,10H,8-9H2",0,[12],[],C1Cc2c3c1cccc3cc1ccccc21,[0]
C19402,KEGG,"{u'e-': 94, u'H': 14, u'C': 8, u'O': 4}","InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3",0,[14],[],CC1CC(OC(=O)C)OC(C)O1,[0]
C19403,KEGG,"{u'e-': 154, u'H': 12, u'C': 16, u'O': 4, u'N': 2}","InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3",0,[12],[],COc1c(ccc(c1)c1cc(OC)c(cc1)N=C=O)N=C=O,[0]
C19404,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c1-7-5-11(14)16-13-9(7)3-4-10-12(13)8(2)6-15-10/h3-6H,1-2H3",0,[10],[],Cc1coc2ccc3c(C)cc(=O)oc3c12,[0]
C19405,KEGG,"{u'e-': 112, u'H': 10, u'C': 13, u'O': 3}","InChI=1S/C13H10O3/c1-7-5-12(14)16-13-9(7)3-4-11-10(13)6-8(2)15-11/h3-6H,1-2H3",0,[10],[],Cc1cc2c3oc(=O)cc(C)c3ccc2o1,[0]
C19406,KEGG,"{u'e-': 58, u'H': 7, u'C': 2, u'O': 3, u'P': 1}","InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3",0,[7],[],COP(=O)OC,[0]
C19407,KEGG,"{u'e-': 110, u'H': 14, u'C': 16}","InChI=1S/C16H14/c1-11-7-8-12(2)16-14(11)10-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3",0,[14],[],Cc1c2ccc3ccccc3c2c(C)cc1,[0]
C19408,KEGG,"{u'e-': 150, u'H': 8, u'C': 16, u'O': 4, u'N': 2}",InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,0,[8],[],O=N(=O)c1cc(c2ccc3cccc4ccc1c2c34)N(=O)=O,[0]
C19409,KEGG,"{u'e-': 98, u'H': 10, u'C': 5, u'O': 2, u'N': 6}",InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2,0,"[10, 11, 12, 13, 14]","[3.81, 2.23, 1.42, 0.49]",O=NN1CN2CN(C1)CN(C2)N=O,"[0, 1, 2, 3, 4]"
C19410,KEGG,"{u'e-': 94, u'H': 6, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3",0,[6],[],Cc1cc(cc(c1)N(=O)=O)N(=O)=O,[0]
C19411,KEGG,"{u'e-': 98, u'H': 12, u'C': 12, u'N': 2}","InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2",0,"[12, 13, 14]","[4.56, 3.3]",Nc1ccc(cc1)c1ccccc1N,"[0, 1, 2]"
C19412,KEGG,"{u'e-': 142, u'H': 15, u'C': 15, u'O': 2, u'N': 3}","InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+",1,"[14, 15, 16, 17]","[12.38, 4.89, 1.05]",CC(=O)Nc1ccc(NN=C2C=C(C)C=CC2=O)cc1,"[-1, 0, 1, 2]"
C19413,KEGG,"{u'e-': 180, u'C': 17, u'F': 1, u'H': 14, u'Cl': 1, u'O': 3, u'N': 2}","InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2",1,"[13, 14]",[10.67],OCCN1c2c(cc(Cl)cc2)C(=NC(O)C1=O)c1ccccc1F,"[-1, 0]"
C19414,KEGG,"{u'e-': 146, u'H': 23, u'C': 17, u'O': 1, u'N': 2}","InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)",1,"[22, 23, 24]","[8.87, 3.23]",C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1,"[0, 1, 2]"
C19415,KEGG,"{u'e-': 96, u'H': 12, u'C': 9, u'O': 2, u'N': 2}","InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)",0,[12],[],CCOc1ccc(NC(=O)N)cc1,[0]
C19416,KEGG,"{u'e-': 308, u'H': 6, u'C': 20, u'O': 5, u'Br': 4}","InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H",0,"[6, 7, 8]","[6.61, 6.0]",[O-]c1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C32OC(=O)c2ccccc32)c1Br,"[-2, -1, 0]"
C19417,KEGG,"{u'e-': 152, u'H': 24, u'C': 16, u'O': 4}","InChI=1S/C16H24O4/c1-8-3-12-14(19-12)5-10(8)7-18-16(17)11-6-15-13(20-15)4-9(11)2/h8-15H,3-7H2,1-2H3",0,[24],[],CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C,[0]
C19418,KEGG,"{u'e-': 166, u'H': 33, u'C': 18, u'O': 3}","InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",0,"[33, 34]",[4.62],CCCCCCCCC1OC1CCCCCCCC(=O)[O-],"[-1, 0]"
C19419,KEGG,"{u'e-': 32, u'H': 4, u'C': 2, u'S': 1}",InChI=1S/C2H4S/c1-2-3-1/h1-2H2,0,[4],[],C1CS1,[0]
C19420,KEGG,"{u'e-': 102, u'H': 20, u'C': 11, u'O': 2}","InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3",0,[20],[],CCCCC(CC)COC(=O)C=C,[0]
C19421,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'S': 2, u'N': 1}","InChI=1S/4C5H11NS2.Se/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4",0,"[10, 11]",[2.0],CCN(CC)C(=S)[S-],"[-1, 0]"
C19422,KEGG,"{u'e-': 450, u'C': 34, u'H': 24, u'O': 14, u'N': 6, u'S': 4}","InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;",2,"[22, 23, 24]","[11.83, 11.23]",Cc1c(NN=C2C=Cc3c(c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)ccc(c1)c1cc(C)c([N-][NH+]=C2C=Cc3c(c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)cc1,"[-6, -5, -4]"
C19423,KEGG,"{u'e-': 400, u'C': 37, u'H': 33, u'O': 10, u'N': 2, u'S': 3}","InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-1",0,"[33, 34, 35]","[3.81, 3.2]",CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)C(=C1C=CC(=O)C=C1S(=O)(=O)[O-])c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-],"[-3, -2, -1]"
C19424,KEGG,{},,0,[0],[],,[0]
C19425,KEGG,"{u'e-': 106, u'H': 10, u'C': 16}",InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,0,[10],[],c1ccc2c(c1)c1cccc3cccc2c13,[0]
C19426,KEGG,"{u'e-': 188, u'H': 38, u'C': 21, u'O': 3}","InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-",0,[38],[],CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1,[0]
C19427,KEGG,"{u'e-': 190, u'H': 40, u'C': 21, u'O': 3}","InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3",0,[40],[],CCCCCCCCCCCCCCCCCC(=O)OCC1CO1,[0]
C19428,KEGG,"{u'e-': 352, u'C': 37, u'H': 35, u'O': 6, u'N': 2, u'S': 2}","InChI=1S/C37H36N2O6S2.2Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);;/q;2*+1/p-1",0,"[35, 36]",[3.52],CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-],"[-1, 0]"
C19429,KEGG,"{u'e-': 152, u'H': 19, u'C': 12, u'O': 5, u'N': 3}","InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2",0,"[19, 20]",[1.04],OCCNc1c(cc(cc1)N(CCO)CCO)N(=O)=O,"[0, 1]"
C19430,KEGG,"{u'e-': 104, u'H': 11, u'C': 8, u'O': 3, u'N': 3}","InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2",0,"[11, 12]",[3.88],Nc1cc(c(NCCO)cc1)N(=O)=O,"[0, 1]"
C19431,KEGG,"{u'e-': 128, u'H': 14, u'C': 10, u'O': 5, u'N': 2}","InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2",0,"[14, 15]",[0.41],OCCNc1c(OCCO)cc(cc1)N(=O)=O,"[0, 1]"
C19432,KEGG,"{u'e-': 190, u'C': 20, u'H': 25, u'O': 2, u'N': 2, u'S': 1}","InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)",1,"[24, 25]",[8.67],CC[NH+](CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,"[0, 1]"
C19433,KEGG,"{u'e-': 104, u'H': 10, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",1,"[9, 10, 11]","[8.41, 0.72]",O=C1C=CC(=NNc2ccccc2)C=C1,"[-1, 0, 1]"
C19434,KEGG,"{u'e-': 76, u'H': 7, u'C': 9, u'O': 1, u'N': 1}","InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",1,"[6, 7, 8]","[9.36, 4.83]",Oc1c2ncccc2ccc1,"[-1, 0, 1]"
C19435,KEGG,"{u'e-': 204, u'H': 28, u'C': 19, u'O': 7, u'N': 1}","InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20?/m1/s1",2,"[26, 27, 28]","[11.49, 10.47]",C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)[C@@]23O,"[-1, 0, 1]"
C19436,KEGG,{},,0,[0],[],,[0]
C19437,KEGG,{},,0,[0],[],,[0]
C19438,KEGG,"{u'e-': 222, u'H': 46, u'C': 24, u'O': 4}","InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3",0,[46],[],CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,[0]
C19439,KEGG,"{u'e-': 392, u'C': 37, u'H': 34, u'O': 9, u'N': 2, u'S': 3}","InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-1",0,"[34, 35]",[3.52],CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)[C+](c1ccc(cc1)N(CC)Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-],"[-2, -1]"
C19440,KEGG,"{u'e-': 38, u'H': 4, u'C': 3, u'O': 2}","InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2",0,"[4, 5]",[6.68],OC=CC=O,"[0, 1]"
C19441,KEGG,"{u'e-': 162, u'C': 10, u'Cl': 2, u'H': 24, u'O': 4, u'N': 2}","InChI=1S/C10H22Cl2N2O4.2ClH/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12;;/h7-10,13-18H,1-6H2;2*1H/t7-,8-,9-,10-;;/m1../s1",4,"[20, 21, 22, 23, 24]","[13.71, 12.72, 8.45, 7.85]",O[C@H](C[NH2+]CCCl)[C@@H](O)[C@H](O)[C@H](O)C[NH2+]CCCl,"[-2, -1, 0, 1, 2]"
C19442,KEGG,"{u'e-': 160, u'C': 13, u'Cl': 2, u'H': 18, u'O': 2, u'N': 2}","InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1",1,"[17, 18, 19, 20]","[9.51, 2.62, 1.29]",[NH3+][C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)[O-],"[-1, 0, 1, 2]"
C19443,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3",0,[6],[],COC(=O)C=C,[0]
C19444,KEGG,"{u'e-': 104, u'H': 8, u'C': 12, u'O': 3}","InChI=1S/C12H8O3/c1-7-6-10-9(4-5-14-10)12-8(7)2-3-11(13)15-12/h2-6H,1H3",0,[8],[],Cc1c2ccc(=O)oc2c2ccoc2c1,[0]
C19445,KEGG,"{u'e-': 40, u'H': 5, u'C': 2, u'O': 2, u'N': 1}","InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)",1,"[4, 5]",[11.97],COC(=O)N,"[-1, 0]"
C19446,KEGG,"{u'e-': 26, u'H': 3, u'C': 1, u'Cl': 1}",InChI=1S/CH3Cl/c1-2/h1H3,0,[3],[],CCl,[0]
C19447,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3",0,[14],[],Cc1c2ccc3c(ccc4ccccc34)c2ccc1,[0]
C19448,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18/h2-12H,1H3",0,[14],[],Cc1ccc2c(ccc3c2ccc2ccccc32)c1,[0]
C19449,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3",0,[14],[],Cc1ccc2ccc3c(ccc4ccccc34)c2c1,[0]
C19450,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3",0,[14],[],Cc1c2c(ccc3c2ccc2ccccc32)ccc1,[0]
C19451,KEGG,"{u'e-': 128, u'H': 14, u'C': 19}","InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3",0,[14],[],Cc1cc2c(ccc3ccccc23)c2ccccc12,[0]
C19452,KEGG,"{u'e-': 86, u'H': 7, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3",0,"[7, 8]",[1.34],CN(N=O)c1ccc(cc1)N=O,"[0, 1]"
C19453,KEGG,"{u'e-': 130, u'H': 10, u'C': 15, u'O': 2, u'N': 2}","InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2",0,[10],[],O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1,[0]
C19454,KEGG,"{u'e-': 114, u'H': 12, u'C': 17}","InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3",0,[12],[],Cc1cc2cccc3c2c(c1)c1ccccc31,[0]
C19455,KEGG,"{u'e-': 114, u'H': 12, u'C': 17}","InChI=1S/C17H12/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16/h2-10H,1H3",0,[12],[],Cc1ccc2c3ccccc3c3c2c1ccc3,[0]
C19456,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)",1,"[6, 7, 8, 9]","[13.94, 6.57, 1.81]",OCNC(=O)C=C,"[-1, 0, 1, 2]"
C19457,KEGG,"{u'e-': 102, u'H': 12, u'C': 15}","InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3",0,[12],[],Cc1c2ccc3ccccc3c2ccc1,[0]
C19458,KEGG,"{u'e-': 130, u'H': 9, u'C': 15, u'O': 3, u'N': 1}","InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3",0,"[9, 10]",[3.14],Cc1c2occc2cc2c1oc(=O)c1c2ccnc1,"[0, 1]"
C19459,KEGG,"{u'e-': 142, u'H': 14, u'C': 15, u'O': 2, u'N': 3}","InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",0,"[14, 15, 16]","[3.79, 3.15]",CN(C)c1ccc(cc1)N=Nc1ccccc1C(=O)[O-],"[-1, 0, 1]"
C19460,KEGG,"{u'e-': 286, u'C': 12, u'H': 24, u'N': 4, u'S': 8, u'Se': 1}","InChI=1S/C12H24N4S8Se/c1-13(2)9(17)21-25(22-10(18)14(3)4,23-11(19)15(5)6)24-12(20)16(7)8/h1-8H3",0,[24],[],CN(C)C(=S)S[Se](#SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,[0]
C19461,KEGG,"{u'e-': 142, u'H': 16, u'C': 12, u'O': 5, u'N': 2}","InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3",0,[16],[],COc1c(c(C)c(cc1C(C)(C)C)N(=O)=O)N(=O)=O,[0]
C19462,KEGG,"{u'e-': 156, u'H': 15, u'C': 12, u'O': 6, u'N': 3}","InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3",0,[15],[],Cc1c(c(c(c(C)c1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O,[0]
C19463,KEGG,"{u'e-': 84, u'H': 10, u'C': 10, u'N': 2}","InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",0,"[10, 11, 12]","[4.41, 3.2]",Nc1cccc2c(N)cccc12,"[0, 1, 2]"
C19464,KEGG,"{u'e-': 108, u'H': 6, u'C': 12, u'O': 2, u'N': 2}",InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H,0,[6],[],O=C=Nc1cccc2c(cccc12)N=C=O,[0]
C19465,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H,0,[14],[],c1ccc2c(c1)c1cc3c(ccc4ccccc34)c3cccc2c13,[0]
C19466,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-8-17-15(6-1)12-13-21-22(17)14-16-7-5-11-19-18-9-3-4-10-20(18)24(21)23(16)19/h1-14H,0,[14],[],c1ccc2c(c1)c1c3c2c2ccc4ccccc4c2cc3ccc1,[0]
C19467,KEGG,"{u'e-': 158, u'H': 14, u'C': 24}",InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H,0,[14],[],c1ccc2cc3c4cccc5ccc6cccc(c3cc2c1)c6c45,[0]
C19468,KEGG,"{u'e-': 112, u'C': 6, u'H': 8, u'O': 3, u'N': 4, u'S': 1}","InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)",0,"[8, 9]",[3.66],CCNC(=O)Nc1ncc(s1)N(=O)=O,"[0, 1]"
C19469,KEGG,"{u'e-': 88, u'H': 8, u'C': 7, u'O': 3, u'N': 2}","InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",0,"[8, 9]",[2.15],COc1c(N)cc(cc1)N(=O)=O,"[0, 1]"
C19470,KEGG,"{u'e-': 116, u'H': 9, u'C': 14, u'O': 2, u'N': 1}",InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,0,[9],[],O=N(=O)c1c2ccccc2cc2ccccc12,[0]
C19471,KEGG,"{u'e-': 142, u'H': 11, u'C': 18, u'O': 2, u'N': 1}",InChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H,0,[11],[],O=N(=O)c1c2ccc3ccccc3c2cc2ccccc12,[0]
C19472,KEGG,"{u'e-': 154, u'H': 11, u'C': 20, u'O': 2, u'N': 1}",InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H,0,[11],[],O=N(=O)c1c2ccc3cccc4ccc(c5ccccc15)c2c34,[0]
C19473,KEGG,"{u'e-': 104, u'H': 9, u'C': 12, u'O': 2, u'N': 1}",InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,0,[9],[],O=N(=O)c1ccc(cc1)c1ccccc1,[0]
C19474,KEGG,"{u'e-': 90, u'H': 7, u'C': 10, u'O': 2, u'N': 1}",InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,0,[7],[],O=N(=O)c1cc2ccccc2cc1,[0]
C19475,KEGG,"{u'e-': 154, u'H': 11, u'C': 20, u'O': 2, u'N': 1}",InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H,0,[11],[],O=N(=O)c1ccc2c3c4c(cccc4c4cccc1c24)ccc3,[0]
C19476,KEGG,"{u'e-': 128, u'H': 9, u'C': 16, u'O': 2, u'N': 1}",InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,0,[9],[],O=N(=O)c1cc2ccc3cccc4ccc(c1)c2c34,[0]
C19477,KEGG,"{u'e-': 102, u'H': 13, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",0,"[13, 14, 15]","[4.79, 2.93]",O=NN1CCCCC1c1cnccc1,"[0, 1, 2]"
C19478,KEGG,"{u'e-': 100, u'H': 11, u'C': 10, u'O': 1, u'N': 3}","InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h2-4,6-8,10H,1,5H2/t10-/m1/s1",0,"[11, 12, 13]","[4.78, 0.35]",O=NN1C=CCC[C@@H]1c1cnccc1,"[0, 1, 2]"
C19479,KEGG,"{u'e-': 104, u'H': 10, u'C': 12, u'O': 1, u'N': 2}","InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",0,"[10, 11]",[2.77],O=Nc1ccc(Nc2ccccc2)cc1,"[0, 1]"
C19480,KEGG,"{u'e-': 244, u'H': 16, u'C': 19, u'O': 7, u'N': 8}","InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1",1,"[15, 16, 17, 18, 19, 20]","[7.43, 3.9, 3.14, 2.27, 1.63]",Nc1nc2ncc(CNc3ccc(cc3)C(=O)N(N=O)[C@@H](CCC(=O)[O-])C(=O)[O-])nc2c(=O)[nH]1,"[-3, -2, -1, 0, 1, 2]"
C19481,KEGG,"{u'e-': 82, u'H': 7, u'C': 6, u'O': 3, u'N': 2}","InChI=1S/C6H8N2O3/c9-6(10)5-2-1-3-8(4-5)7-11/h2H,1,3-4H2,(H,9,10)",0,"[7, 8, 9]","[4.1, 3.09]",[O-]C(=O)C1=CCCN(C1)N=O,"[-1, 0, 1]"
C19482,KEGG,"{u'e-': 90, u'H': 10, u'C': 7, u'O': 3, u'N': 2}","InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3",0,"[10, 11]",[3.13],COC(=O)C1=CCCN(C1)N=O,"[0, 1]"
C19483,KEGG,"{u'e-': 84, u'H': 7, u'C': 5, u'O': 4, u'N': 2}","InChI=1S/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/t3-,4+/m1/s1",0,"[7, 8, 9]","[3.58, 2.67]",O[C@@H]1C[C@H](N(C1)N=O)C(=O)[O-],"[-1, 0, 1]"
C19484,KEGG,"{u'e-': 62, u'H': 8, u'C': 4, u'O': 2, u'N': 2}","InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3",0,"[8, 9]",[3.4],CN(CCC=O)N=O,"[0, 1]"
C19485,KEGG,"{u'e-': 76, u'H': 7, u'C': 5, u'O': 3, u'N': 2}","InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/t4-/m0/s1",0,"[7, 8, 9]","[3.73, 2.78]",[O-]C(=O)[C@@H]1CCCN1N=O,"[-1, 0, 1]"
C19486,KEGG,"{u'e-': 72, u'H': 7, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3",0,[7],[],Cc1cc(ccc1)N(=O)=O,[0]
C19487,KEGG,"{u'e-': 186, u'H': 13, u'C': 14, u'O': 6, u'N': 6}","InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+",0,"[13, 14, 15]","[6.36, 0.38]",NC(=[NH2+])N=NC(=CCc1ccc(o1)N(=O)=O)C=Cc1ccc(o1)N(=O)=O,"[1, 2, 3]"
C19488,KEGG,"{u'e-': 136, u'H': 16, u'C': 20}","InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",0,[16],[],Cc1c2ccc3ccccc3c2c(C)c2ccccc12,[0]
C19489,KEGG,"{u'e-': 144, u'H': 16, u'C': 20, u'O': 1}","InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3",0,[16],[],Cc1c2ccc3c(C=CC4OC34)c2c(C)c2ccccc12,[0]
C19490,KEGG,"{u'e-': 154, u'H': 18, u'C': 20, u'O': 2}","InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1",1,"[17, 18]",[13.17],Cc1c2ccc3c(C=C[C@H](O)[C@H]3O)c2c(C)c2ccccc12,"[-1, 0]"
C19491,KEGG,"{u'e-': 56, u'H': 11, u'C': 5, u'O': 1, u'N': 1}","InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-",1,"[10, 11, 12]","[11.17, 3.45]",CCC(C)/C=N\O,"[-1, 0, 1]"
C19492,KEGG,{},,0,[0],[],,[0]
C19493,KEGG,"{u'e-': 416, u'C': 42, u'Cl': 4, u'H': 50, u'O': 4, u'N': 2}","InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1",0,"[50, 51, 52]","[1.99, 1.39]",C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OC(=O)Cc3ccc(cc3)N(CCCl)CCCl)c4)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl,"[0, 1, 2]"
C19494,KEGG,"{u'e-': 172, u'H': 19, u'C': 19, u'O': 3, u'N': 2}","InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",1,"[18, 19, 20]","[9.29, 4.87]",CCCCc1c([O-])n(n(c1=O)c1ccccc1)c1ccc(O)cc1,"[-2, -1, 0]"
C19495,KEGG,"{u'e-': 90, u'H': 9, u'C': 8, u'O': 4}","InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4+",0,"[9, 10]",[3.6],COC(=CC(=O)[O-])C(=O)C(=C)C,"[-1, 0]"
C19496,KEGG,"{u'e-': 98, u'H': 1, u'C': 2, u'Cl': 5}","InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H",0,[1],[],ClC(Cl)C(Cl)(Cl)Cl,[0]
C19497,KEGG,"{u'e-': 132, u'H': 12, u'C': 20}",InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H,0,[12],[],c1cc2c3c(cccc3c3cccc4cccc2c34)c1,[0]
C19498,KEGG,"{u'e-': 80, u'H': 9, u'C': 7, u'O': 1, u'N': 3}","InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)",0,[9],[],NC(=O)NNc1ccccc1,[0]
C19499,KEGG,"{u'e-': 58, u'H': 8, u'C': 6, u'N': 2}","InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",0,"[8, 9, 10]","[6.46, 3.04]",Nc1ccc(N)cc1,"[0, 1, 2]"
C19500,KEGG,"{u'e-': 146, u'H': 14, u'C': 22}",InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H,0,[14],[],c1ccc2c(ccc3c4ccc5ccccc5c4ccc23)c1,[0]
C19501,KEGG,"{u'e-': 38, u'H': 3, u'C': 3, u'O': 2}","InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",0,"[3, 4]",[4.72],[O-]C(=O)C=C,"[-1, 0]"
C19502,KEGG,"{u'e-': 46, u'H': 5, u'C': 4, u'Cl': 1}","InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",0,[5],[],ClC(=C)C=C,[0]
C19503,KEGG,"{u'e-': 16, u'H': 4, u'C': 2}",InChI=1S/C2H4/c1-2/h1-2H2,0,[4],[],C=C,[0]
C19504,KEGG,"{u'e-': 54, u'H': 8, u'C': 5, u'O': 2}","InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3",0,[8],[],COC(=O)C(=C)C,[0]
C19505,KEGG,{},,0,[0],[],,[0]
C19506,KEGG,"{u'e-': 56, u'H': 8, u'C': 8}","InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",0,[8],[],C=Cc1ccccc1,[0]
C19507,KEGG,{},,0,[0],[],,[0]
C19508,KEGG,"{u'e-': 32, u'H': 3, u'C': 2, u'Cl': 1}","InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",0,[3],[],ClC=C,[0]
C19509,KEGG,{},,0,[0],[],,[0]
C19510,KEGG,"{u'e-': 226, u'C': 18, u'H': 14, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;",1,"[13, 14]",[7.49],Cc1cc(C)c(cc1N=Nc1c(c2ccccc2c(O)c1)S(=O)(=O)[O-])S(=O)(=O)[O-],"[-3, -2]"
C19511,KEGG,"{u'e-': 96, u'C': 5, u'H': 10, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1",0,"[10, 11]",[1.99],OCCN(CCO)C(=S)[S-],"[-1, 0]"
C19512,KEGG,"{u'e-': 344, u'C': 35, u'Cl': 2, u'H': 45, u'O': 6, u'N': 1}","InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1",1,"[44, 45, 46]","[12.61, 1.72]",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,"[-1, 0, 1]"
C19513,KEGG,"{u'e-': 124, u'H': 20, u'C': 15, u'O': 1, u'N': 1}","InChI=1S/C15H19NO.ClH/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11,15-17H,10H2,1-2H3;1H",1,"[19, 20]",[9.57],CC(C)[NH2+]CC(O)c1cc2ccccc2cc1,"[0, 1]"
C19514,KEGG,"{u'e-': 56, u'H': 9, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)",1,"[8, 9]",[12.24],CCCOC(=O)N,"[-1, 0]"
C19515,KEGG,"{u'e-': 214, u'H': 30, u'C': 20, u'O': 8}","InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17?,18+,20-/m1/s1",3,"[27, 28, 29, 30]","[13.92, 13.14, 12.2]",C[C@@H]1C[C@@]2(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C)C3(CC3)[C@@](C)(O)C2C1=O,"[-3, -2, -1, 0]"
C19516,KEGG,"{u'e-': 122, u'H': 7, u'C': 14, u'O': 3, u'N': 1}",InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H,0,"[7, 8]",[3.14],O=c1oc2c(cc3ccoc3c2)c2c1cncc2,"[0, 1]"
C19517,KEGG,"{u'e-': 236, u'H': 30, u'C': 28, u'O': 3, u'N': 2}","InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",0,"[30, 31, 32, 33]","[3.6, 2.04, 1.11]",CCN(CC)c1cc2[o+]c3cc(ccc3c(c3ccccc3C(=O)[O-])c2cc1)N(CC)CC,"[0, 1, 2, 3]"
C19518,KEGG,"{u'e-': 142, u'H': 16, u'C': 15, u'O': 1, u'N': 4}","InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)",0,"[16, 17, 18]","[3.78, 3.25]",CCn1nc(C)c2c1C(=NCC(=O)N2)c1ccccc1,"[0, 1, 2]"
C19519,KEGG,{},,0,[0],[],,[0]
C19520,KEGG,"{u'e-': 200, u'H': 20, u'C': 24, u'O': 1, u'N': 4}","InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+",1,"[19, 20, 21]","[11.34, 0.43]",Cc1ccccc1NN=C1C=CC(=NN=C2C(=O)C=Cc3ccccc23)C(=C1)C,"[-1, 0, 1]"
C19521,KEGG,"{u'e-': 40, u'H': 5, u'C': 1, u'O': 1, u'N': 3}","InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H",0,"[5, 6]",[6.78],NNC(=O)N,"[0, 1]"
C19522,KEGG,{},,0,[0],[],,[0]
C19523,KEGG,"{u'e-': 34, u'O': 2, u'Cl': 1}","InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1",0,[0],[],[O-][Cl]=O,[-1]
C19524,KEGG,"{u'e-': 52, u'H': 4, u'C': 4, u'O': 3}",InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2,0,[4],[],O=C1CCC(=O)O1,[0]
C19525,KEGG,"{u'e-': 130, u'H': 12, u'C': 16, u'O': 1, u'N': 2}","InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+",1,"[11, 12]",[11.84],O=C1C=Cc2ccccc2C1=NNc1ccccc1,"[-1, 0]"
C19526,KEGG,"{u'e-': 146, u'H': 16, u'C': 18, u'O': 1, u'N': 2}","InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+",1,"[15, 16, 17]","[11.84, 0.54]",Cc1cc(C)c(NN=C2C(=O)C=Cc3ccccc23)cc1,"[-1, 0, 1]"
C19527,KEGG,"{u'e-': 184, u'H': 16, u'C': 22, u'O': 1, u'N': 4}","InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+",1,"[15, 16, 17]","[11.34, 0.22]",O=C1C=Cc2ccccc2C1=NN=C1C=CC(=NNc2ccccc2)C=C1,"[-1, 0, 1]"
C19528,KEGG,"{u'e-': 138, u'H': 14, u'C': 16, u'N': 4}","InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+",0,"[14, 15, 16]","[3.61, 0.78]",Nc1cc(N)c(cc1)N=Nc1cccc2ccccc12,"[0, 1, 2]"
C19529,KEGG,"{u'e-': 200, u'H': 21, u'C': 24, u'N': 5}","InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+",0,"[21, 22, 23]","[1.53, 0.17]",CCNc1c(N=Nc2ccc(cc2)N=Nc2ccccc2)c2ccccc2cc1,"[0, 1, 2]"
C19530,KEGG,"{u'e-': 146, u'C': 12, u'H': 13, u'O': 2, u'N': 4, u'S': 1}","InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",0,"[13, 14, 15, 16]","[6.99, 2.04, 0.98]",Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1,"[-1, 0, 1, 2]"
C19531,KEGG,"{u'e-': 210, u'C': 16, u'H': 10, u'O': 7, u'N': 2, u'S': 2}","InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;",1,"[9, 10]",[11.83],[O-]S(=O)(=O)c1ccc(NN=C2C(=O)C=Cc3c2ccc(c3)S(=O)(=O)[O-])cc1,"[-3, -2]"
C19532,KEGG,{},,0,[0],[],,[0]
C19533,KEGG,"{u'e-': 162, u'H': 8, u'C': 12, u'N': 2, u'Cl': 4}","InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2",0,"[8, 9, 10]","[2.11, 1.17]",Nc1c(Cl)cc(c(Cl)c1)c1cc(Cl)c(N)cc1Cl,"[0, 1, 2]"
C19534,KEGG,"{u'e-': 82, u'H': 2, u'C': 2, u'Cl': 4}",InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,0,[2],[],ClC(Cl)C(Cl)Cl,[0]
C19535,KEGG,"{u'e-': 70, u'C': 2, u'N': 1, u'Cl': 3}","InChI=1S/C2Cl3N/c3-2(4,5)1-6",0,[0],[],ClC(Cl)(Cl)C#N,[0]
C19536,KEGG,"{u'e-': 66, u'H': 3, u'C': 2, u'Cl': 3}","InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2",0,[3],[],ClCC(Cl)Cl,[0]
C19537,KEGG,"{u'e-': 142, u'H': 22, u'C': 12, u'O': 6}","InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2",0,[22],[],C(COCCOCC1CO1)OCCOCC1CO1,[0]
C19538,KEGG,"{u'e-': 120, u'H': 12, u'C': 14, u'O': 3}","InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3",0,[12],[],Cc1coc2c(C)cc3c(C)cc(=O)oc3c12,[0]
C19539,KEGG,"{u'e-': 74, u'H': 13, u'C': 9, u'N': 1}","InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3",0,"[13, 14]",[4.97],Cc1cc(C)c(N)cc1C,"[0, 1]"
C19540,KEGG,"{u'e-': 74, u'H': 13, u'C': 9, u'N': 1}","InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",0,"[13, 14]",[4.65],Cc1cc(C)c(N)c(C)c1,"[0, 1]"
C19541,KEGG,"{u'e-': 120, u'H': 12, u'C': 18}",InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H,0,[12],[],c1ccc2c(c1)c1ccccc1c1ccccc21,[0]
C19542,KEGG,"{u'e-': 122, u'H': 13, u'C': 12, u'O': 2, u'N': 3}","InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2",0,[13],[],O=C1C=C(N2CC2)C(=O)C(=C1N1CC1)N1CC1,[0]
C19543,KEGG,"{u'e-': 92, u'C': 6, u'H': 12, u'O': 1, u'N': 3, u'P': 1}","InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",0,"[12, 13]",[0.67],O=P(N1CC1)(N1CC1)N1CC1,"[0, 1]"
C19544,KEGG,"{u'e-': 122, u'H': 11, u'C': 6, u'O': 3, u'Cl': 3}","InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2",0,[11],[],ClCOCC(COCCl)OCCl,[0]
C19545,KEGG,"{u'e-': 172, u'H': 12, u'C': 24, u'O': 2}",InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H,0,[12],[],O=C1c2ccccc2c2c3c1ccc1c4ccccc4C(=O)c(cc2)c31,[0]
C19546,KEGG,"{u'e-': 46, u'H': 6, u'C': 4, u'O': 2}","InChI=1S/C4H6O2.C2H3Cl/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;2H,1H2",0,[6],[],CC(=O)OC=C,[0]
C19547,KEGG,"{u'e-': 32, u'H': 2, u'C': 2, u'F': 2}",InChI=1S/C2H2F2/c1-2(3)4/h1H2,0,[2],[],FC(=C)F,[0]
C19548,KEGG,"{u'e-': 60, u'H': 9, u'C': 6, u'O': 1, u'N': 1}","InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",0,[9],[],C=CN1CCCC1=O,[0]
C19549,KEGG,{},,0,[0],[],,[0]
C19550,KEGG,{},,0,[0],[],,[0]
C19551,KEGG,{},,0,[0],[],,[0]
C19552,KEGG,"{u'e-': 130, u'H': 13, u'C': 16, u'N': 3}","InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+",0,"[13, 14]",[0.86],Nc1c(N=Nc2ccccc2)c2ccccc2cc1,"[0, 1]"
C19553,KEGG,"{u'e-': 138, u'H': 15, u'C': 17, u'N': 3}","InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+",0,"[15, 16]",[0.94],Cc1ccccc1N=Nc1c(N)ccc2ccccc12,"[0, 1]"
C19554,KEGG,{},,0,[0],[],,[0]
C19555,KEGG,{},,0,[0],[],,[0]
C19556,KEGG,"{u'e-': 116, u'C': 9, u'H': 18, u'O': 1, u'N': 3, u'P': 1}","InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3",0,"[18, 19]",[0.87],CC1CN1P(=O)(N1CC1C)N1CC1C,"[0, 1]"
C19557,KEGG,"{u'e-': 146, u'H': 14, u'C': 6, u'S': 2, u'O': 8}","InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1",1,"[13, 14]",[12.99],CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)C,"[-1, 0]"
C19558,KEGG,"{u'e-': 128, u'H': 8, u'C': 11, u'O': 5, u'N': 2}","InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-",1,"[7, 8]",[10.24],NC(=O)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,"[-1, 0]"
C19559,KEGG,"{u'e-': 162, u'H': 18, u'C': 20, u'O': 3}","InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1",1,"[17, 18]",[12.81],Cc1c2ccc3c([C@@H]4O[C@@H]4[C@H](O)[C@H]3O)c2c(C)c2ccccc12,"[-1, 0]"
C19560,KEGG,{},,0,[0],[],,[0]
C19561,KEGG,"{u'e-': 144, u'H': 16, u'C': 20, u'O': 1}","InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3",0,[16],[],Cc1c2c3ccccc3ccc2c(CO)c2ccccc12,[0]
C19562,KEGG,"{u'e-': 184, u'H': 15, u'C': 20, u'S': 1, u'O': 4}","InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)",0,[15],[],Cc1c2c3ccccc3ccc2c(COS(=O)(=O)[O-])c2ccccc12,[-1]
C19563,KEGG,"{u'e-': 118, u'H': 13, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2",1,"[12, 13, 14, 15]","[13.51, 3.83, 2.39]",OCN(CCCC(=O)c1cnccc1)N=O,"[-1, 0, 1, 2]"
C19564,KEGG,"{u'e-': 102, u'H': 11, u'C': 9, u'O': 2, u'N': 3}","InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14)",1,"[10, 11, 12]","[11.92, 3.81]",ON=NCCCC(=O)c1cnccc1,"[-1, 0, 1]"
C19565,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2",0,"[11, 12]",[3.81],OCCCC(=O)c1cnccc1,"[0, 1]"
C19566,KEGG,"{u'e-': 118, u'H': 13, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3",1,"[12, 13, 14, 15]","[12.97, 3.83, 2.4]",CN(N=O)C(O)CCC(=O)c1cnccc1,"[-1, 0, 1, 2]"
C19567,KEGG,"{u'e-': 86, u'H': 9, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2",1,"[8, 9, 10]","[13.65, 3.81]",O=CCCC(=O)c1cnccc1,"[-1, 0, 1]"
C19568,KEGG,"{u'e-': 32, u'H': 4, u'C': 1, u'O': 1, u'N': 2}","InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)",1,"[3, 4]",[12.77],CN=NO,"[-1, 0]"
C19569,KEGG,"{u'e-': 94, u'H': 8, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)",0,"[8, 9, 10]","[4.0, 3.36]",[O-]C(=O)CCC(=O)c1cnccc1,"[-1, 0, 1]"
C19570,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'S': 2, u'N': 1}","InChI=1S/4C5H11NS2.Te/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4",0,"[10, 11]",[2.0],CCN(CC)C(=S)[S-],"[-1, 0]"
C19571,KEGG,{},,0,[0],[],,[0]
C19572,KEGG,{},,0,[0],[],,[0]
C19573,KEGG,"{u'e-': 56, u'H': 8, u'C': 8}","InChI=1S/C8H8.C3H3N/c1-2-8-6-4-3-5-7-8;1-2-3-4/h2-7H,1H2;2H,1H2",0,[8],[],C=Cc1ccccc1,[0]
C19574,KEGG,"{u'e-': 112, u'H': 15, u'C': 10, u'O': 2, u'N': 3}","InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",0,"[15, 16, 17]","[4.73, 3.39]",CN(CCCC(O)c1cnccc1)N=O,"[0, 1, 2]"
C19575,KEGG,"{u'e-': 56, u'H': 8, u'C': 8}","InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2",0,[8],[],C=Cc1ccccc1,[0]
C19576,KEGG,{},,0,[0],[],,[0]
C19577,KEGG,"{u'e-': 120, u'H': 15, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H15N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,9-10,14-15H,4-5H2,1H3",1,"[14, 15, 16, 17]","[13.02, 4.71, 2.41]",CN(N=O)C(O)CCC(O)c1cnccc1,"[-1, 0, 1, 2]"
C19578,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2",1,"[10, 11, 12]","[12.45, 4.7]",OC1CCC(O1)c1cnccc1,"[-1, 0, 1]"
C19579,KEGG,"{u'e-': 96, u'H': 10, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)",0,"[10, 11, 12]","[4.77, 3.84]",OC(CCC(=O)[O-])c1cnccc1,"[-1, 0, 1]"
C19580,KEGG,"{u'e-': 120, u'H': 15, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H15N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,10,14-15H,2,4,6,8H2",1,"[14, 15, 16, 17]","[13.44, 4.71, 2.4]",OCN(CCCC(O)c1cnccc1)N=O,"[-1, 0, 1, 2]"
C19581,KEGG,"{u'e-': 104, u'H': 13, u'C': 9, u'O': 2, u'N': 3}","InChI=1S/C9H13N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7,9,13H,2,4,6H2,(H,11,14)",1,"[12, 13, 14]","[12.18, 4.7]",ON=NCCCC(O)c1cnccc1,"[-1, 0, 1]"
C19582,KEGG,"{u'e-': 90, u'H': 13, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2",0,"[13, 14]",[4.7],OCCCC(O)c1cnccc1,"[0, 1]"
C19583,KEGG,"{u'e-': 188, u'H': 22, u'C': 17, u'O': 8}","InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1",2,"[20, 21, 22]","[13.21, 12.49]",CC1C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@](C)([C@]43CO4)[C@@]2(CO)C(=O)C1=O,"[-2, -1, 0]"
C19584,KEGG,"{u'e-': 164, u'H': 14, u'C': 17, u'O': 6}","InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9?,17+/m0/s1",0,[14],[],COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1c(C(O)CC1)c(=O)o2,[0]
C19585,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1",1,"[11, 12]",[13.97],COc1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1c(C(=O)C[C@@H]1O)c(=O)o2,"[-1, 0]"
C19586,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1",0,[12],[],COc1cc2c([C@@H]3[C@H]4O[C@H]4O[C@@H]3O2)c2c1c1c(C(=O)CC1)c(=O)o2,[0]
C19587,KEGG,"{u'e-': 154, u'H': 9, u'C': 16, u'O': 6}","InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1",0,"[9, 10]",[6.9],[O-]c1cc2c([C@@H]3C=CO[C@@H]3O2)c2c1c1c(C(=O)CC1)c(=O)o2,"[-1, 0]"
C19588,KEGG,"{u'e-': 180, u'H': 14, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1",2,"[12, 13, 14]","[13.7, 11.34]",COc1cc2c([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)c2c1c1c(C(=O)CC1)c(=O)o2,"[-2, -1, 0]"
C19589,KEGG,"{u'e-': 180, u'H': 14, u'C': 17, u'O': 8}","InChI=1S/C17H14O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-6,8,11,21-22H,2-3H2,1H3/t8-,11-/m0/s1",3,"[11, 12, 13, 14]","[12.84, 10.94, 7.03]",COc1c2c3c(C(=O)CC3)c(=O)oc2c([C@@H](C=O)[C@@H](O)C=O)c(O)c1,"[-3, -2, -1, 0]"
C19590,KEGG,"{u'e-': 184, u'H': 18, u'C': 17, u'O': 8}","InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3",2,"[16, 17, 18]","[13.88, 7.6]",COc1c2c3c(C(=O)CC3)c(=O)oc2c(C(CO)C(O)CO)c(O)c1,"[-2, -1, 0]"
C19591,KEGG,"{u'e-': 182, u'H': 16, u'C': 17, u'O': 8}","InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,6,8,11,18,21-22H,2-3,5H2,1H3",2,"[14, 15, 16]","[13.14, 7.12]",COc1c2c3c(C(=O)CC3)c(=O)oc2c(C(CO)C(O)C=O)c(O)c1,"[-2, -1, 0]"
C19592,KEGG,"{u'e-': 182, u'H': 16, u'C': 17, u'O': 8}","InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3",3,"[13, 14, 15, 16]","[13.67, 10.79, 7.08]",COc1c2c3c(C(=O)CC3)c(=O)oc2c(C(C=O)C(O)CO)c(O)c1,"[-3, -2, -1, 0]"
C19594,KEGG,"{u'e-': 178, u'H': 12, u'C': 17, u'O': 8}","InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1",1,"[11, 12]",[10.89],COc1cc2c(c3c1c1c(C(=O)CC1)c(=O)o3)[C@]1(O)[C@H]3O[C@H]3O[C@@H]1O2,"[-1, 0]"
C19595,KEGG,"{u'e-': 170, u'H': 12, u'C': 17, u'O': 7}","InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1",0,[12],[],COc1cc2c([C@@H]3[C@@H]4O[C@@H]4O[C@@H]3O2)c2c1c1c(C(=O)CC1)c(=O)o2,[0]
C19596,KEGG,{},,0,[0],[],,[0]
C19597,KEGG,"{u'e-': 72, u'H': 7, u'C': 7, u'O': 2, u'N': 1}","InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3",0,[7],[],Cc1ccccc1N(=O)=O,[0]
C19598,KEGG,{},,0,[0],[],,[0]
C19599,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'S': 2, u'N': 1}","InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1",0,"[10, 11]",[2.0],CCN(CC)C(=S)[S-],"[-1, 0]"
C19602,KEGG,"{u'e-': 118, u'H': 13, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3",0,"[13, 14]",[3.41],CN(CCCC(=O)c1cn(=O)ccc1)N=O,"[0, 1]"
C19603,KEGG,"{u'e-': 120, u'H': 15, u'C': 10, u'O': 3, u'N': 3}","InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3",0,"[15, 16, 17]","[3.41, 0.73]",CN(CCCC(O)c1cn(=O)ccc1)N=O,"[0, 1, 2]"
C19604,KEGG,"{u'e-': 144, u'H': 16, u'C': 20, u'O': 1}","InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3",0,[16],[],Cc1c2C3OC3c3ccccc3c2c(C)c2ccccc12,[0]
C19605,KEGG,"{u'e-': 204, u'H': 22, u'C': 16, u'O': 8, u'N': 3}","InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10-,11-,12-,13+,14-,16+/m0/s1",2,"[20, 21, 22, 23, 24, 25]","[13.28, 12.23, 4.74, 3.64, 3.05]",CN(CCC[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])c1cnccc1)N=O,"[-3, -2, -1, 0, 1, 2]"
C19606,KEGG,"{u'e-': 204, u'H': 23, u'C': 16, u'O': 8, u'N': 3}","InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/t10?,11-,12-,13+,14-,15+/m0/s1",3,"[20, 21, 22, 23, 24, 25]","[13.76, 13.05, 11.7, 3.51, 2.71]",CN(CCCC(O)c1c[n+](ccc1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])N=O,"[-3, -2, -1, 0, 1, 2]"
C19607,KEGG,"{u'e-': 154, u'H': 18, u'C': 20, u'O': 2}","InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1",1,"[17, 18]",[13.13],Cc1c2[C@H](O)[C@@H](O)c3ccccc3c2c(C)c2ccccc12,"[-1, 0]"
C19608,KEGG,{},,0,[0],[],,[0]
C19609,KEGG,"{u'e-': 26, u'Ni': 1}",InChI=1S/Ni/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Ni+2],"[2, 3, 4, 5, 6]"
C19610,KEGG,"{u'e-': 23, u'Mn': 1}",InChI=1S/Mn/q+2,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Mn+2],"[2, 3, 4, 5, 6]"
C19611,KEGG,"{u'e-': 22, u'Mn': 1}",InChI=1S/Mn/q+3,0,"[0, 1, 2, 3, 4]","[6.05, 4.4, 3.55, 3.09]",[Mn+3],"[3, 4, 5, 6, 7]"
C19612,KEGG,"{u'e-': 112, u'H': 14, u'C': 7, u'O': 7}","InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1",3,"[11, 12, 13, 14]","[13.78, 13.05, 8.38]",OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[C@H](O)CO,"[-3, -2, -1, 0]"
C19613,KEGG,"{u'e-': 162, u'H': 30, u'C': 18, u'O': 3}","InChI=1/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1",0,[30],[],CC/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@H]1O[C@@]1(C)CC,[0]
C19614,KEGG,"{u'e-': 150, u'H': 29, u'C': 16, u'O': 3}","InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)",0,"[29, 30]",[4.95],[O-]C(=O)CCCCCCCCCCCCCCC=O,"[-1, 0]"
C19615,KEGG,"{u'e-': 158, u'H': 28, u'C': 16, u'O': 4}","InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",0,"[28, 29, 30]","[5.25, 4.65]",[O-]C(=O)CCCCCCCCCCCCCCC(=O)[O-],"[-2, -1, 0]"
C19616,KEGG,"{u'e-': 166, u'H': 33, u'C': 18, u'O': 3}","InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-",0,"[33, 34]",[4.99],OCCCCCCCC/C=C\CCCCCCCC(=O)[O-],"[-1, 0]"
C19617,KEGG,"{u'e-': 164, u'H': 31, u'C': 18, u'O': 3}","InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/b2-1-",0,"[31, 32]",[4.99],[O-]C(=O)CCCCCCC/C=C\CCCCCCCC=O,"[-1, 0]"
C19618,KEGG,"{u'e-': 172, u'H': 30, u'C': 18, u'O': 4}","InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/b2-1-",0,"[30, 31, 32]","[5.29, 4.69]",[O-]C(=O)CCCCCCC/C=C\CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C19619,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7-/t15-/m1/s1",0,[24],[],CC(C)[C@H]1CC/C(=C\CCC(=C)/C=C/1)/C,[0]
C19620,KEGG,"{u'e-': 174, u'H': 33, u'C': 18, u'O': 4}","InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)",0,"[33, 34]",[4.62],OCCCCCCCCC1OC1CCCCCCCC(=O)[O-],"[-1, 0]"
C19621,KEGG,"{u'e-': 184, u'H': 35, u'C': 18, u'O': 5}","InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)",1,"[34, 35, 36]","[13.91, 4.62]",OCCCCCCCCC(O)C(O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C19622,KEGG,"{u'e-': 176, u'H': 35, u'C': 18, u'O': 4}","InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)",1,"[34, 35, 36]","[13.91, 4.62]",CCCCCCCCC(O)C(O)CCCCCCCC(=O)[O-],"[-2, -1, 0]"
C19623,KEGG,"{u'e-': 200, u'H': 43, u'C': 22, u'O': 3}","InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)",0,"[43, 44]",[4.95],OCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C19624,KEGG,"{u'e-': 198, u'H': 41, u'C': 22, u'O': 3}","InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)",0,"[41, 42]",[4.95],[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O,"[-1, 0]"
C19625,KEGG,"{u'e-': 206, u'H': 40, u'C': 22, u'O': 4}","InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)",0,"[40, 41, 42]","[5.25, 4.65]",[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-2, -1, 0]"
C19630,KEGG,{},,0,[0],[],,[0]
C19631,KEGG,"{u'e-': 102, u'H': 8, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)",1,"[7, 8, 9, 10]","[9.59, 3.32, 1.04]",[O-]C(=O)CCC(=O)c1c[nH]c(=O)cc1,"[-2, -1, 0, 1]"
C19632,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5?,6-,7-,8-,9-,10+,11-,12+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.69, 13.17, 12.65, 12.07]",OC[C@@H](O)[C@@H](O)[C@H](O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O,"[-4, -3, -2, -1, 0]"
C19633,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9+,10-,11?,12-/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.96, 13.48, 13.02, 12.44, 11.91]",OC[C@@H](O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C(=O)CO,"[-5, -4, -3, -2, -1, 0]"
C19634,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.92, 13.44, 13.0, 12.42, 11.88]",OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H](O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C19635,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1S/C12H22O10/c1-4(15)11(7(17)5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9-,10+,11?,12-/m0/s1",4,"[18, 19, 20, 21, 22]","[13.8, 13.17, 12.53, 11.98]",C[C@H](O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)C=O,"[-4, -3, -2, -1, 0]"
C19636,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11?,12-/m1/s1",4,"[18, 19, 20, 21, 22]","[13.72, 13.22, 12.72, 12.1]",OC[C@@H](O)[C@@H](O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO,"[-4, -3, -2, -1, 0]"
C19637,KEGG,"{u'e-': 146, u'H': 8, u'C': 4, u'S': 4, u'O': 6}","InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)",0,[8],[],[O-]S(=O)(=O)CCSSCCS(=O)(=O)[O-],[-2]
C19638,KEGG,"{u'e-': 130, u'H': 28, u'C': 17}","InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1",0,[28],[],C1C[C@H]2CC[C@H]3[C@@H](CC[C@H]4CCCC[C@H]34)[C@@H]2C1,[0]
C19639,KEGG,"{u'e-': 130, u'H': 28, u'C': 17}","InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1",0,[28],[],C1C[C@H]2CC[C@H]3[C@@H](CCC4CCCC[C@H]34)[C@@H]2C1,[0]
C19640,KEGG,"{u'e-': 130, u'H': 28, u'C': 17}","InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1",0,[28],[],C1C[C@H]2CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@H]34)[C@@H]2C1,[0]
C19641,KEGG,"{u'e-': 138, u'H': 30, u'C': 18}","InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1",0,[30],[],C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2,[0]
C19642,KEGG,"{u'e-': 200, u'H': 39, u'C': 24, u'O': 2}","InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1",0,"[39, 40]",[4.79],C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C19643,KEGG,"{u'e-': 208, u'H': 32, u'C': 24, u'O': 4}","InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19?,20?,22-,23+,24-/m0/s1",0,"[32, 33]",[0.3],C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1coc(=O)cc1,"[0, 1]"
C19644,KEGG,"{u'e-': 234, u'H': 52, u'C': 29, u'O': 1}","InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[52],[],CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C19645,KEGG,{},,0,[0],[],,[0]
C19646,KEGG,{},,0,[0],[],,[0]
C19648,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1",0,[44],[],C[C@@H](CO)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1,[0]
C19649,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20?,21-,22-,24-,25-,26-,27-/m0/s1",0,[44],[],C[C@H](CO)CCC1=C(C)[C@H]2[C@H](C[C@H]3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1,[0]
C19650,KEGG,"{u'e-': 230, u'H': 44, u'C': 27, u'O': 3}","InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1",0,[44],[],C[C@@H](CO)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1,[0]
C19651,KEGG,"{u'e-': 226, u'H': 50, u'C': 28, u'O': 1}","InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1",0,[50],[],CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19652,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1",0,[48],[],CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19653,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26+,27+,28+/m0/s1",0,[44],[],CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C,[0]
C19654,KEGG,"{u'e-': 232, u'H': 50, u'C': 29, u'O': 1}","InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",0,[50],[],CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C19655,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1",0,[50],[],CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19656,KEGG,"{u'e-': 264, u'H': 52, u'C': 30, u'O': 4}","InChI=1S/C30H52O4/c1-16(2)18(4)27(5)14-23(27)17(3)21-8-9-22-20-12-25(33)30(34)13-19(31)10-11-29(30,7)26(20)24(32)15-28(21,22)6/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-/m0/s1",1,"[51, 52]",[13.27],CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,"[-1, 0]"
C19657,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h9,18-22,24-27,31H,8,10-17H2,1-7H3/t19-,20+,21-,22-,24+,25-,26-,27+,28-,29+,30+/m0/s1",0,[50],[],CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19658,KEGG,"{u'e-': 190, u'H': 36, u'C': 23, u'O': 2}","InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1",0,[36],[],C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2[C@@H]1COC(=O)C1,[0]
C19659,KEGG,"{u'e-': 186, u'H': 42, u'C': 24}","InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1",0,[42],[],CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19660,KEGG,"{u'e-': 198, u'H': 38, u'C': 24, u'O': 2}","InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1",0,[38],[],C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2[C@H]1CCC(=O)OC1,[0]
C19661,KEGG,"{u'e-': 210, u'H': 48, u'C': 27}","InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1",0,[48],[],CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19662,KEGG,"{u'e-': 222, u'H': 44, u'C': 27, u'O': 2}","InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",0,[44],[],C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]21CCC(C)CO2,[0]
C19663,KEGG,"{u'e-': 216, u'H': 46, u'C': 27, u'O': 1}","InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1",0,[46],[],CC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C,[0]
C19664,KEGG,"{u'e-': 218, u'H': 50, u'C': 28}","InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1",0,[50],[],CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19665,KEGG,"{u'e-': 218, u'H': 50, u'C': 28}","InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1",0,[50],[],CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19666,KEGG,"{u'e-': 226, u'H': 52, u'C': 29}","InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1",0,[52],[],CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C19667,KEGG,"{u'e-': 226, u'H': 52, u'C': 29}","InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1",0,[52],[],CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,[0]
C19668,KEGG,"{u'e-': 232, u'H': 52, u'C': 30}","InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1",0,[52],[],CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19669,KEGG,"{u'e-': 114, u'H': 30, u'C': 10, u'N': 4}","InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2",4,"[26, 27, 28, 29, 30]","[11.08, 10.3, 9.7, 7.36]",[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+],"[0, 1, 2, 3, 4]"
C19670,KEGG,"{u'e-': 158, u'H': 35, u'C': 18, u'O': 1, u'N': 1}","InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-",1,"[34, 35, 36]","[13.7, 0.31]",CCCCCCCC/C=C\CCCCCCCC(=O)N,"[-1, 0, 1]"
C19671,KEGG,{},,0,[0],[],,[0]
C19672,KEGG,{},,0,[0],[],,[0]
C19673,KEGG,"{u'e-': 452, u'C': 25, u'H': 36, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1",0,"[36, 37, 38, 39, 40, 41, 42, 43]","[6.08, 5.48, 4.87, 3.79, 3.12, 1.89, 0.82]",COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C19674,KEGG,"{u'e-': 122, u'H': 11, u'C': 5, u'O': 8, u'P': 1}","InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1",2,"[9, 10, 11, 12, 13]","[13.78, 12.77, 6.52, 1.49]",OC[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C19675,KEGG,"{u'e-': 82, u'H': 7, u'C': 3, u'S': 1, u'O': 5}","InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1",1,"[6, 7]",[13.77],OC[C@@H](O)CS(=O)(=O)[O-],"[-2, -1]"
C19676,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5-,13-8+/t15-/m1/s1",0,[24],[],C/C/1=C\C[C@@H](CC/C(=C\CC1)/C)C(=C)CO,[0]
C19677,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5-,13-8+/t15-/m1/s1",0,[22],[],C/C/1=C\C[C@@H](CC/C(=C\CC1)/C)C(=C)C=O,[0]
C19678,KEGG,"{u'e-': 128, u'H': 21, u'C': 15, u'O': 2}","InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5-,12-8+/t14-/m1/s1",0,"[21, 22]",[5.15],C/C/1=C\C[C@@H](CC/C(=C\CC1)/C)C(=C)C(=O)[O-],"[-1, 0]"
C19679,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1",2,"[8, 9, 10]","[13.46, 8.62]",OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O,"[-2, -1, 0]"
C19680,KEGG,"{u'e-': 80, u'H': 10, u'C': 8, u'O': 1, u'N': 2}","InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3",0,"[10, 11, 12]","[3.22, 0.65]",CN(C)c1ccc(cc1)N=O,"[0, 1, 2]"
C19681,KEGG,"{u'e-': 82, u'H': 13, u'C': 8, u'O': 1, u'N': 2}","InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3",1,"[12, 13, 14]","[7.01, 3.52]",CN(C)c1ccc([NH2+]O)cc1,"[0, 1, 2]"
C19682,KEGG,"{u'e-': 466, u'C': 27, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22?,26-/m1/s1",0,"[37, 38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.6, 4.95, 4.19, 3.65, 3.07, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\CC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C19683,KEGG,"{u'e-': 458, u'C': 27, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.15, 5.59, 4.9, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C/C=C\CC=O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C19684,KEGG,"{u'e-': 472, u'C': 28, u'H': 38, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22?,26-/m1/s1",0,"[38, 39, 40, 41, 42, 43, 44, 45]","[6.11, 5.53, 4.88, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C19685,KEGG,"{u'e-': 462, u'C': 23, u'H': 33, u'O': 20, u'N': 7, u'P': 3, u'S': 2}","InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18?,22-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40]","[6.06, 5.43, 4.84, 3.79, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CS(=O)(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19686,KEGG,"{u'e-': 116, u'H': 7, u'C': 10, u'O': 5, u'N': 1}","InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)",0,"[7, 8, 9, 10]","[4.86, 2.92, 1.61]",Nc1c(cccc1OC(=C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C19687,KEGG,"{u'e-': 124, u'C': 11, u'Cl': 1, u'H': 11, u'O': 2, u'N': 2}","InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1",1,"[10, 11, 12]","[9.4, 2.15]",[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)[O-],"[-1, 0, 1]"
C19688,KEGG,"{u'e-': 122, u'C': 11, u'Cl': 1, u'H': 9, u'O': 2, u'N': 2}","InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)",0,"[9, 10, 11]","[4.0, 2.86]",[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12,"[0, 1, 2]"
C19689,KEGG,"{u'e-': 162, u'C': 10, u'H': 18, u'O': 5, u'N': 4, u'S': 1}","InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1",3,"[15, 16, 17, 18, 19, 20, 21, 22]","[12.84, 10.2, 9.43, 5.69, 3.88, 1.95, 1.12]",NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4]"
C19690,KEGG,"{u'e-': 322, u'C': 20, u'H': 34, u'O': 10, u'N': 8, u'S': 2}","InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",0,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[5.95, 5.4, 4.73, 4.32, 3.96, 3.62, 3.26, 2.8]",NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)N)NC(=O)CC[C@H]([NH3+])C(=O)[O-],"[0, 1, 2, 3, 4, 5, 6, 7, 8]"
C19691,KEGG,"{u'e-': 178, u'C': 18, u'H': 31, u'O': 2, u'N': 1, u'S': 1}","InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1",1,"[30, 31, 32]","[9.14, 2.56]",CC(=CCC/C(=C/CC/C(=C/CSC[C@H]([NH3+])C(=O)[O-])/C)/C)C,"[-1, 0, 1]"
C19692,KEGG,{},,0,[0],[],,[0]
C19693,KEGG,"{u'e-': 396, u'C': 29, u'Cl': 1, u'H': 17, u'O': 11, u'N': 7, u'S': 3}","InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)",2,"[15, 16, 17, 18]","[9.83, 9.39, 2.43]",Nc1c(cc(Nc2cc(Nc3nc(Cl)nc(Nc4cc(ccc4)S(=O)(=O)[O-])n3)c(cc2)S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-],"[-5, -4, -3, -2]"
C19694,KEGG,"{u'e-': 86, u'H': 11, u'C': 6, u'O': 4, u'N': 1}","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1",1,"[10, 11, 12]","[7.34, 3.49]",C[C@@H]([NH3+])C(=O)O[C@H](C)C(=O)[O-],"[-1, 0, 1]"
C19695,KEGG,"{u'e-': 516, u'H': 65, u'C': 39, u'O': 20, u'N': 8}","InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30?,31-,38?,39?/m1/s1",1,"[64, 65, 66, 67, 68, 69, 70, 71, 72]","[10.21, 5.85, 4.77, 4.28, 3.87, 3.52, 3.16, 2.7]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)C(O)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C19696,KEGG,"{u'e-': 576, u'H': 69, u'C': 43, u'O': 23, u'N': 9}","InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33?,34-,42?,43?/m1/s1",0,"[69, 70, 71, 72, 73, 74, 75, 76, 77]","[5.53, 4.84, 4.46, 4.15, 3.86, 3.57, 3.23, 2.79]",C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)C)C(O)O[C@H](CO)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3, 4, 5, 6]"
C19697,KEGG,"{u'e-': 26, u'H': 1, u'O': 1, u'Cl': 1}",InChI=1S/ClHO/c1-2/h2H,1,"[0, 1]",[10.13],OCl,"[-1, 0]"
C19698,KEGG,"{u'e-': 232, u'C': 22, u'Cl': 2, u'H': 11, u'O': 4, u'N': 3}","InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)",0,"[11, 12, 13]","[3.9, 3.21]",[O-]C(=O)c1c(c2c[nH]c3c(Cl)cccc23)c(c([nH]1)C(=O)[O-])c1c[nH]c2c(Cl)cccc12,"[-2, -1, 0]"
C19699,KEGG,"{u'e-': 200, u'C': 20, u'Cl': 2, u'H': 8, u'O': 2, u'N': 3}","InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)",2,"[6, 7, 8, 9]","[13.95, 12.61, 6.21]",[O-]C1=NC(=O)c2c1c1c([nH]c3c1cccc3Cl)c1c2c2cccc(Cl)c2[nH]1,"[-3, -2, -1, 0]"
C19700,KEGG,"{u'e-': 286, u'C': 26, u'Cl': 2, u'H': 18, u'O': 7, u'N': 3}","InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1",3,"[15, 16, 17, 18, 19]","[13.41, 12.85, 12.25, 6.15]",OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(c3cccc(Cl)c13)c1c(C(=NC1=O)[O-])c1c2[nH]c2c1cccc2Cl,"[-4, -3, -2, -1, 0]"
C19701,KEGG,"{u'e-': 294, u'C': 27, u'Cl': 2, u'H': 20, u'O': 7, u'N': 3}","InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1",3,"[17, 18, 19, 20, 21]","[13.92, 12.98, 12.32, 6.15]",CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)n1c2c(c3cccc(Cl)c13)c1c(C(=NC1=O)[O-])c1c2[nH]c2c1cccc2Cl,"[-4, -3, -2, -1, 0]"
C19702,KEGG,"{u'e-': 182, u'H': 24, u'C': 12, u'O': 10, u'N': 1}","InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11?,12?/m1/s1",5,"[19, 20, 21, 22, 23, 24]","[13.7, 13.18, 12.76, 12.25, 8.13]",[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C19703,KEGG,"{u'e-': 236, u'C': 15, u'H': 29, u'O': 11, u'N': 2, u'S': 1}","InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13?,15?/m0/s1",5,"[24, 25, 26, 27, 28, 29, 30]","[13.71, 13.0, 12.36, 10.19, 9.1, 3.04]",[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2]"
C19704,KEGG,"{u'e-': 314, u'H': 39, u'C': 33, u'O': 6, u'N': 4}","InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1",2,"[37, 38, 39, 40, 41, 42, 43]","[13.34, 7.32, 6.18, 4.11, 3.57, 2.9]",CCc1c(Cc2c(C)c3c([nH]2)C(=C2[NH2+][C@@H]([C@@H](C)[C@@H]2CCC(=O)[O-])C(=O)[O-])CC3=O)[nH]c(CC2NC(=O)C(=C2C=C)C)c1C,"[-3, -2, -1, 0, 1, 2, 3]"
C19705,KEGG,"{u'e-': 320, u'H': 36, u'C': 33, u'O': 7, u'N': 4}","InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1",1,"[35, 36, 37, 38, 39, 40]","[12.52, 6.87, 4.29, 3.81, 3.28]",CCc1c(Cc2c(C)c3c([nH]2)c(=C2N[C@@H]([C@@H](C)[C@@H]2CCC(=O)[O-])C(=O)[O-])c(=O)c3=O)[nH]c(CC2NC(=O)C(=C2C=C)C)c1C,"[-3, -2, -1, 0, 1, 2]"
C19706,KEGG,"{u'e-': 70, u'H': 9, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",1,"[8, 9, 10]","[10.62, 1.61]",O[C@@H]1CC[NH2+][C@@H]1C(=O)[O-],"[-1, 0, 1]"
C19707,KEGG,"{u'e-': 130, u'H': 14, u'C': 14, u'O': 4}","InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1",0,[14],[],CC(C)(O)[C@@H]1Cc2c(O1)ccc1c2oc(=O)cc1,[0]
C19708,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1",0,[24],[],C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C,[0]
C19709,KEGG,"{u'e-': 153, u'H': 17, u'C': 10, u'O': 5, u'N': 5}","InChI=1S/C10H18N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6,11H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5?,6-/m0/s1",1,"[16, 17, 18, 19, 20, 21]","[12.11, 5.37, 3.74, 3.06, 1.09]",[NH]C(CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2, 3]"
C19710,KEGG,"{u'e-': 213, u'H': 21, u'C': 14, u'O': 8, u'N': 6}","InChI=1S/C14H23N6O8/c15-6(11(24)20-8(13(27)28)5-10(22)23)4-9(21)19-7(12(25)26)2-1-3-18-14(16)17/h6-8,15H,1-5H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)(H,27,28)(H4,16,17,18)/t6?,7-,8?/m0/s1",1,"[20, 21, 22, 23, 24, 25, 26]","[12.11, 5.46, 4.78, 3.93, 3.38, 2.8]",[NH]C(CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C19711,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1",0,[24],[],C[C@@H]1C[C@H](O)C=C(C)[C@@]21CC[C@H](C2)C(=C)C,[0]
C19712,KEGG,"{u'e-': 96, u'H': 10, u'C': 9, u'O': 3, u'N': 1}","InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1",0,"[10, 11, 12]","[4.4, 2.59]",ON[C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C19713,KEGG,"{u'e-': 297, u'H': 34, u'C': 20, u'O': 9, u'N': 10}","InChI=1S/C20H35N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12,21H,1-8H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)/t9?,10-,11-,12?/m0/s1",2,"[32, 33, 34, 35, 36, 37, 38, 39, 40]","[12.41, 11.8, 5.7, 5.06, 4.06, 3.55, 3.14, 2.66]",[NH]C(CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])C(=O)NC(CC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3, 4, 5]"
C19714,KEGG,"{u'e-': 72, u'H': 9, u'C': 8, u'O': 1, u'N': 1}","InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+",1,"[8, 9, 10]","[10.42, 2.97]",O/N=C/Cc1ccccc1,"[-1, 0, 1]"
C19715,KEGG,"{u'e-': 104, u'H': 10, u'C': 9, u'O': 4, u'N': 1}","InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1",0,"[10, 11]",[3.96],ON(O)[C@@H](Cc1ccccc1)C(=O)[O-],"[-1, 0]"
C19716,KEGG,"{u'e-': 116, u'H': 11, u'C': 11, u'O': 3, u'N': 2}","InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1",0,"[11, 12, 13]","[4.49, 2.76]",ON[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0, 1]"
C19717,KEGG,"{u'e-': 124, u'H': 11, u'C': 11, u'O': 4, u'N': 2}","InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1",0,"[11, 12]",[4.09],ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],"[-1, 0]"
C19718,KEGG,"{u'e-': 92, u'H': 10, u'C': 10, u'O': 1, u'N': 2}","InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+",1,"[9, 10, 11]","[10.43, 3.04]",O/N=C/Cc1c[nH]c2ccccc12,"[-1, 0, 1]"
C19719,KEGG,"{u'e-': 94, u'H': 12, u'C': 6, u'O': 4, u'N': 2}","InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1",1,"[11, 12, 13, 14]","[9.57, 4.12, 3.25]",C[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-],"[-1, 0, 1, 2]"
C19720,KEGG,"{u'e-': 530, u'C': 34, u'H': 52, u'O': 24, u'N': 7, u'P': 2}","InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1",1,"[51, 52, 53, 54, 55, 56, 57, 58, 59]","[10.21, 5.82, 4.38, 3.87, 3.49, 3.12, 2.69, 1.7]",C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C19721,KEGG,"{u'e-': 66, u'H': 4, u'C': 5, u'O': 3, u'N': 1}","InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)",1,"[3, 4, 5]","[9.28, 3.65]",Oc1ccc([nH]1)C(=O)[O-],"[-2, -1, 0]"
C19722,KEGG,{},,0,[0],[],,[0]
C19723,KEGG,{},,0,[0],[],,[0]
C19724,KEGG,"{u'e-': 470, u'H': 57, u'C': 45, u'O': 13, u'N': 5}","InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1",2,"[55, 56, 57, 58, 59, 60, 61, 62, 63]","[8.92, 7.85, 5.02, 4.63, 4.35, 4.1, 3.81, 3.42]",CC1=C2NC(=CC3=[NH+]C(=C(C)C4=[NH+][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C19725,KEGG,"{u'e-': 344, u'C': 19, u'H': 25, u'O': 18, u'N': 4, u'P': 2}","InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1",2,"[23, 24, 25, 26, 27, 28, 29, 30]","[12.74, 7.6, 6.0, 5.35, 3.62, 2.97, 1.72]",CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19726,KEGG,"{u'e-': 180, u'H': 30, u'C': 21, u'O': 3}","InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1",0,[30],[],CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C19727,KEGG,"{u'e-': 154, u'H': 10, u'C': 16, u'O': 6}","InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2",1,"[9, 10, 11]","[8.15, 6.55]",Oc1cc(=O)c2c(O)c(coc2c1)c1cc2c(OCO2)cc1,"[-1, 0, 1]"
C19728,KEGG,"{u'e-': 228, u'H': 40, u'C': 30, u'O': 1}","InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+",0,[40],[],CC(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)C=O,[0]
C19729,KEGG,"{u'e-': 88, u'H': 12, u'C': 10, u'O': 2}","InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+",0,[12],[],CC(=C/C=C/C(=CC=O)C)C=O,[0]
C19730,KEGG,"{u'e-': 160, u'H': 24, u'C': 20, u'O': 2}","InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+",0,[24],[],CC(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(C)C=O)/C)C=O,[0]
C19731,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1",0,[16],[],CC1=C(C=O)C(C)(C)C[C@H](O)C1,[0]
C19732,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C19733,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1",0,[50],[],CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C19734,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1",0,[24],[],C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C,[0]
C19735,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1",0,[24],[],CC(=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=CC2)C)C,[0]
C19736,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13?,14+,15?/m0/s1",0,[24],[],CC(=CCC[C@]1(C)[C@@H]2CC3[C@@H](C2)C13C)C,[0]
C19737,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1",0,[24],[],CC(=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=C)CC2)C,[0]
C19738,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1",0,[24],[],CC(C)[C@H]1CCC(=C)[C@H]2CCC(=C[C@H]12)C,[0]
C19739,KEGG,"{u'e-': 164, u'H': 11, u'C': 16, u'O': 7}","InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3",3,"[8, 9, 10, 11, 12]","[12.44, 9.11, 8.13, 6.58]",COc1cc(cc(O)c1O)c1cc(O)c2c([O-])cc(=O)cc2o1,"[-4, -3, -2, -1, 0]"
C19740,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12?,13-,14+,15-/m1/s1",0,[24],[],CC1=CC[C@]2(C)CC1[C@]1(C)CCC[C@]21C,[0]
C19741,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1",0,[24],[],CC(C)[C@H]1CC[C@H](C)C2=CCC(=C[C@H]12)C,[0]
C19742,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1",0,[24],[],CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1,[0]
C19743,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1",0,[26],[],CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO,[0]
C19744,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1",0,[26],[],CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(=C[C@H]12)C,[0]
C19745,KEGG,"{u'e-': 344, u'C': 19, u'H': 25, u'O': 18, u'N': 4, u'P': 2}","InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1",2,"[23, 24, 25, 26, 27, 28, 29, 30]","[12.74, 7.6, 6.0, 5.35, 3.62, 2.97, 1.72]",CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19746,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1",0,[26],[],CC(=CCC/C(=C/CC[C@@](C)(O)C=C)/C)C,[0]
C19747,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6-,14-9+,15-11+",0,[24],[],CC(C)/C/1=C/C=C(\C)/CC/C=C(/C)\CC1,[0]
C19748,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-",0,[24],[],CC(=CCC/C(=C/1\CCC(=CC1)C)/C)C,[0]
C19749,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+",0,[24],[],CC(=CC/C=C(\C)/C1CCC(=CC1)C)C,[0]
C19750,KEGG,"{u'e-': 98, u'H': 10, u'C': 12, u'O': 2}","InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H",2,"[8, 9, 10]","[10.54, 9.09]",Oc1cc(cc(O)c1)c1ccccc1,"[-2, -1, 0]"
C19751,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1",0,[24],[],CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C,[0]
C19752,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1",0,[24],[],CC1=CC[C@H](CC1)C1=CCCC(C)(C)C1,[0]
C19753,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m0/s1",0,[24],[],CC(C)[C@@H]1CC[C@H](C)[C@H]2CC=C(C)C=C12,[0]
C19754,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m0/s1",0,[24],[],CC(C)[C@@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12,[0]
C19755,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14?,15+/m0/s1",0,"[26, 27]",[0.29],C[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CCC2(C)[C@H]1C3,"[0, 1]"
C19756,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1",0,"[26, 27]",[0.38],C[C@@H]1CC[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O,"[0, 1]"
C19757,KEGG,"{u'e-': 78, u'H': 14, u'C': 8, u'O': 2}","InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-",0,[14],[],CC/C=C\CCOC(=O)C,[0]
C19758,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1",4,"[18, 19, 20, 21, 22]","[13.33, 12.81, 12.18, 11.26]",C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C19759,KEGG,"{u'e-': 298, u'H': 58, u'C': 40}","InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-",0,[58],[],CC(=CCC/C(=C/CC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)\CCC=C(C)C)\C)/C)/C)C,[0]
C19760,KEGG,"{u'e-': 204, u'H': 26, u'C': 15, u'O': 7, u'P': 2}","InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-",1,"[25, 26, 27, 28]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,"[-3, -2, -1, 0]"
C19761,KEGG,"{u'e-': 244, u'C': 14, u'H': 24, u'O': 14, u'N': 1, u'P': 1}","InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12?,13-,14?/m1/s1",4,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.83, 13.32, 12.89, 12.37, 6.31, 5.55, 1.16]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C19762,KEGG,"{u'e-': 326, u'H': 27, u'C': 27, u'O': 17}","InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24?,26?,27-/m1/s1",5,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.32, 12.38, 11.54, 8.14, 7.46, 6.39, 3.0]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C19763,KEGG,"{u'e-': 346, u'H': 57, u'C': 36, u'O': 9}","InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1",2,"[55, 56, 57, 58]","[13.27, 12.23, 3.52]",CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1,"[-3, -2, -1, 0]"
C19764,KEGG,"{u'e-': 300, u'H': 60, u'C': 40}","InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-",0,[60],[],CC(=CCC/C(=C/CC/C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)\C)/C)/C)C,[0]
C19765,KEGG,"{u'e-': 302, u'H': 62, u'C': 40}","InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-",0,[62],[],CC(=CCC/C(=C/CC/C(=C\CC/C(=C/C=C\C=C(/C)\C=C\C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,[0]
C19766,KEGG,"{u'e-': 140, u'C': 10, u'F': 1, u'H': 12, u'O': 3, u'N': 5}","InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1",2,"[10, 11, 12, 13]","[13.97, 12.45, 4.99]",Nc1c2ncn([C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C19767,KEGG,"{u'e-': 146, u'H': 20, u'C': 16, u'O': 2, u'N': 2}","InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1",1,"[19, 20, 21]","[9.4, 2.48]",CC(=CCc1c2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2ccc1)C,"[-1, 0, 1]"
C19768,KEGG,"{u'e-': 148, u'C': 10, u'Cl': 1, u'H': 12, u'O': 3, u'N': 5}","InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1",1,"[11, 12, 13]","[12.47, 4.99]",Nc1c2ncn([C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c2ncn1,"[-1, 0, 1]"
C19769,KEGG,"{u'e-': 146, u'H': 16, u'C': 11, u'O': 7, u'N': 1}","InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4?,6-,7-,8-,9-,11-/m1/s1",1,"[15, 16, 17, 18, 19]","[13.08, 5.73, 3.53, 1.36]",CC(O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(=O)C)C(=O)[O-],"[-2, -1, 0, 1, 2]"
C19770,KEGG,"{u'e-': 196, u'C': 11, u'H': 17, u'O': 11, u'N': 1, u'P': 1}","InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4?,6-,7-,8-,9-,11-/m1/s1",2,"[15, 16, 17, 18, 19, 20, 21, 22]","[13.14, 11.72, 6.54, 5.61, 3.52, 1.58, 0.97]",CC(O[C@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H](O)[C@@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19771,KEGG,"{u'e-': 550, u'C': 26, u'H': 41, u'O': 26, u'N': 7, u'P': 5, u'S': 1}","InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20?,24-,25?/m1/s1",1,"[40, 41, 42, 43, 44, 45, 46, 47, 48]","[7.43, 5.94, 3.99, 3.44, 3.01, 2.51, 1.82, 0.85]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](OC2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCS,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C19772,KEGG,"{u'e-': 594, u'H': 100, u'C': 61, u'O': 12, u'P': 2}","InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1",2,"[98, 99, 100, 101, 102]","[13.2, 12.21, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-4, -3, -2, -1, 0]"
C19773,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10?,11+,12?/m1/s1",5,"[17, 18, 19, 20, 21, 22]","[13.65, 13.2, 12.77, 12.17, 11.25]",OC[C@H]1OC(OC2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C19774,KEGG,"{u'e-': 292, u'H': 30, u'C': 17, u'O': 18, u'P': 1}","InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14?,15+,16-,17?/m1/s1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.82, 13.39, 12.94, 12.45, 11.99, 11.22, 1.59]",OC[C@H]1O[C@H](O)[C@@H](O)C(OC2O[C@H](COP(=O)([O-])O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19775,KEGG,"{u'e-': 430, u'C': 23, u'F': 1, u'H': 33, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18?,22-/m1/s1",0,"[33, 34, 35, 36, 37, 38, 39, 40]","[6.1, 5.51, 4.87, 3.79, 3.12, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CF,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C19776,KEGG,{},,0,[0],[],,[0]
C19777,KEGG,"{u'e-': 54, u'H': 8, u'C': 4, u'O': 2, u'N': 1}","InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",1,"[7, 8]",[7.33],[NH3+][C@H]1CCOC1=O,"[0, 1]"
C19778,KEGG,"{u'e-': 70, u'H': 12, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1",2,"[10, 11, 12, 13]","[13.28, 9.07, 2.9]",NC(=O)[C@H]1C[NH2+]CCN1,"[-1, 0, 1, 2]"
C19779,KEGG,"{u'e-': 48, u'H': 9, u'C': 3, u'O': 1, u'N': 2}","InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)",2,"[7, 8, 9]","[13.77, 10.19]",NC(=O)CC[NH3+],"[-1, 0, 1]"
C19780,KEGG,"{u'e-': 70, u'H': 10, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1",1,"[9, 10, 11, 12]","[9.48, 5.2, 1.31]",[O-]C(=O)[C@H]1CNCC[NH2+]1,"[-1, 0, 1, 2]"
C19781,KEGG,"{u'e-': 62, u'H': 11, u'C': 5, u'O': 1, u'N': 2}","InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",2,"[9, 10, 11]","[13.35, 8.54]",NC(=O)[C@@H]1CCC[NH2+]1,"[-1, 0, 1]"
C19782,KEGG,"{u'e-': 70, u'H': 12, u'C': 5, u'O': 1, u'N': 3}","InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1",2,"[10, 11, 12, 13]","[13.28, 9.07, 2.9]",NC(=O)[C@@H]1C[NH2+]CCN1,"[-1, 0, 1, 2]"
C19783,KEGG,"{u'e-': 70, u'H': 10, u'C': 5, u'O': 2, u'N': 2}","InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1",1,"[9, 10, 11, 12]","[9.48, 5.2, 1.31]",[O-]C(=O)[C@@H]1CNCC[NH2+]1,"[-1, 0, 1, 2]"
C19784,KEGG,"{u'e-': 204, u'H': 25, u'C': 14, u'O': 11, u'N': 1}","InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13?,14?/m1/s1",4,"[21, 22, 23, 24, 25, 26]","[13.7, 13.18, 12.76, 12.25, 5.59]",CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C19785,KEGG,"{u'e-': 268, u'H': 37, u'C': 19, u'O': 8, u'N': 8}","InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1",4,"[33, 34, 35, 36, 37, 38, 39, 40]","[11.29, 10.7, 10.25, 9.77, 5.02, 3.85, 1.61]",NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@@H](O[C@@H]1CO)[NH+]=C1N[C@H]2[C@H](N1)C(=O)NC[C@H]2O,"[-1, 0, 1, 2, 3, 4, 5, 6]"
C19786,KEGG,"{u'e-': 278, u'H': 39, u'C': 19, u'O': 9, u'N': 8}","InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1",5,"[34, 35, 36, 37, 38, 39, 40, 41]","[11.3, 10.71, 10.28, 9.82, 8.75, 4.98, 2.72]",NC(=O)O[C@@H]1[C@@H](O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=[NH+][C@@H]([C@H](N2)[C@H](O)C[NH3+])C(=O)[O-])O[C@@H]1CO,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C19787,KEGG,"{u'e-': 156, u'C': 11, u'H': 14, u'O': 4, u'N': 4, u'S': 1}","InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1",2,"[12, 13, 14]","[12.53, 11.61]",CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-2, -1, 0]"
C19788,KEGG,"{u'e-': 94, u'H': 5, u'C': 7, u'O': 4, u'N': 2}","InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)",0,"[5, 6]",[4.28],Nc1c(cc(cc1)N(=O)=O)C(=O)[O-],"[-1, 0]"
C19789,KEGG,"{u'e-': 94, u'H': 4, u'C': 7, u'O': 5, u'N': 1}","InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",1,"[3, 4, 5]","[9.68, 2.37]",Oc1c(cc(cc1)N(=O)=O)C(=O)[O-],"[-2, -1, 0]"
C19790,KEGG,{},,0,[0],[],,[0]
C19791,KEGG,"{u'e-': 182, u'H': 14, u'C': 9, u'O': 12, u'P': 1}","InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7-,9?/m1/s1",2,"[12, 13, 14, 15, 16, 17]","[13.2, 12.21, 6.13, 3.4, 1.04]",OC[C@H]1OC(OC(COP(=O)([O-])[O-])C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C19792,KEGG,"{u'e-': 142, u'H': 15, u'C': 9, u'O': 9}","InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7-,9?/m1/s1",2,"[13, 14, 15, 16]","[13.19, 12.21, 3.35]",OCC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C19793,KEGG,"{u'e-': 268, u'H': 24, u'C': 15, u'O': 17, u'P': 1}","InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6?,7-,8-,9+,10+,11+,12?,14?,15?/m1/s1",3,"[21, 22, 23, 24, 25, 26, 27]","[13.74, 12.82, 12.14, 6.11, 3.26, 1.03]",OC[C@H]1OC(OC2[C@@H](O)[C@H](O)[C@@H](CO)OC2OC(COP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C19794,KEGG,"{u'e-': 294, u'C': 15, u'H': 23, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1",3,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.43, 12.9, 12.35, 5.92, 3.33, 2.53, 1.76]",Nc1nc(=O)n(cc1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1, 2]"
C19795,KEGG,"{u'e-': 306, u'H': 58, u'C': 40, u'O': 1}","InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+",0,[58],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C,[0]
C19796,KEGG,{},"InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1",7,"[-7, -6, -5, -4, -3, -2, -1, 0]","[13.93, 13.21, 12.6, 12.17, 11.7, 8.57, 7.08]",,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19797,KEGG,"{u'e-': 220, u'H': 40, u'C': 30}","InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+",0,[40],[],CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C)C,[0]
C19798,KEGG,"{u'e-': 232, u'H': 36, u'C': 30, u'O': 2}","InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+",0,[36],[],CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C=O)/C)/C)C=O,[0]
C19799,KEGG,"{u'e-': 262, u'H': 21, u'C': 12, u'O': 17, u'P': 2}","InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1",5,"[16, 17, 18, 19, 20, 21, 22, 23, 24]","[13.92, 13.48, 13.14, 12.8, 12.36, 6.19, 1.87, 1.07]",O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]2O)[C@@H](O)[C@@H]1O,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C19800,KEGG,"{u'e-': 106, u'H': 12, u'C': 13, u'O': 2}","InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2",0,[12],[],OCc1cc(Oc2ccccc2)ccc1,[0]
C19801,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24-,27+,28+,29+,30-/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)C2C1)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC4,[0]
C19802,KEGG,{},,0,[0],[],,[0]
C19803,KEGG,{},,0,[0],[],,[0]
C19804,KEGG,{},,0,[0],[],,[0]
C19805,KEGG,"{u'e-': 226, u'H': 48, u'C': 22, u'O': 5, u'N': 1}","InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1",2,"[46, 47, 48]","[13.69, 9.53]",CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+],"[-1, 0, 1]"
C19806,KEGG,"{u'e-': 92, u'H': 5, u'C': 6, u'O': 6}","InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",0,"[5, 6, 7, 8]","[5.58, 4.86, 3.59]",[O-]C(=O)CC(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C19807,KEGG,"{u'e-': 180, u'H': 15, u'C': 18, u'O': 7}","InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3",1,"[14, 15, 16]","[8.18, 6.58]",COc1cc(cc(OC)c1OC)c1cc(O)c2c([O-])cc(=O)cc2o1,"[-2, -1, 0]"
C19808,KEGG,"{u'e-': 166, u'H': 18, u'C': 14, u'O': 8}","InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",2,"[16, 17, 18]","[13.2, 12.2]",COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C=O)c1,"[-2, -1, 0]"
C19809,KEGG,"{u'e-': 70, u'H': 13, u'C': 6, u'O': 1, u'N': 2}","InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1",2,"[11, 12, 13]","[13.41, 7.59]",NC(=O)[C@@H]1CCCC[NH2+]1,"[-1, 0, 1]"
C19810,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1",0,[32],[],CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C,[0]
C19813,KEGG,"{u'e-': 78, u'H': 6, u'C': 4, u'O': 5, u'N': 1}","InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1",2,"[4, 5, 6, 7, 8]","[13.72, 9.08, 3.36, 2.57]",[NH3+][C@H]([C@@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C19814,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1",0,[32],[],C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C,[0]
C19815,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C,"[-3, -2, -1, 0]"
C19816,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1",0,[32],[],C[C@@H](CCC=C(C)C)[C@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12,[0]
C19817,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1",0,[34],[],C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3,[0]
C19818,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3",0,[16],[],CC(C)C1CCC(=C)C=C1,[0]
C19819,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22?,24?,25?,26+,28+,29-,30+/m1/s1",0,[50],[],C[C@H](CCC=C(C)C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C,[0]
C19820,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23?,24?,25?,26-,28-,29-,30-/m0/s1",0,[50],[],CC(=CCC/C(=C\1/CC[C@@]2(C)C1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]21C)/C)C,[0]
C19821,KEGG,"{u'e-': 76, u'H': 8, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2",1,"[7, 8]",[9.58],OCC1(O)OCC=CC1=O,"[-1, 0]"
C19822,KEGG,"{u'e-': 76, u'H': 8, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1",1,"[7, 8]",[8.27],OC[C@@H]1CC(=O)C(=O)CO1,"[-1, 0]"
C19823,KEGG,"{u'e-': 306, u'C': 17, u'H': 23, u'O': 16, u'N': 3, u'P': 2}","InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1",4,"[19, 20, 21, 22, 23, 24, 25, 26]","[13.99, 12.83, 12.25, 7.59, 5.65, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)C1=O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C19824,KEGG,{},,0,[0],[],,[0]
C19825,KEGG,{},,0,[0],[],,[0]
C19826,KEGG,"{u'e-': 76, u'H': 8, u'C': 6, u'O': 4}","InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1",1,"[7, 8]",[8.1],OC[C@@H]1CC(=O)C(=O)CO1,"[-1, 0]"
C19827,KEGG,"{u'e-': 162, u'H': 29, u'C': 18, u'O': 3}","InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+",0,"[29, 30]",[4.77],CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)[O-],"[-1, 0]"
C19828,KEGG,"{u'e-': 248, u'H': 52, u'C': 30, u'O': 2}","InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1",0,[52],[],CC(=CCC/C(=C/CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)/C)C,[0]
C19829,KEGG,"{u'e-': 248, u'H': 52, u'C': 30, u'O': 2}","InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1",0,[52],[],CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C)C,[0]
C19830,KEGG,"{u'e-': 82, u'H': 9, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1",1,"[8, 9, 10]","[9.38, 3.77]",[NH3+][C@@H]1[C@@H](O)C=CC=C1C(=O)[O-],"[-1, 0, 1]"
C19831,KEGG,"{u'e-': 82, u'H': 9, u'C': 7, u'O': 3, u'N': 1}","InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1",1,"[8, 9, 10]","[8.22, 3.55]",[NH3+][C@H]1[C@@H](C=CCC1=O)C(=O)[O-],"[-1, 0, 1]"
C19832,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26-,27-,29+,30+/m0/s1",0,[50],[],C[C@@H](CC/C=C(\C)/CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C,[0]
C19833,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1,[0]
C19834,KEGG,"{u'e-': 230, u'H': 50, u'C': 30}","InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1",0,[50],[],CC(=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C,[0]
C19835,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1",0,[50],[],CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC[C@@H]1C(=CC[C@H](O)C1(C)C)C)/C)/C)C,[0]
C19836,KEGG,"{u'e-': 242, u'H': 34, u'C': 20, u'O': 7, u'P': 2}","InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1",1,"[33, 34, 35, 36]","[7.42, 3.2, 1.77]",C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)(O)[O-])/C,"[-3, -2, -1, 0]"
C19837,KEGG,"{u'e-': 84, u'H': 6, u'C': 9, u'O': 2, u'N': 1}","InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",0,"[6, 7]",[3.52],[O-]C(=O)c1c[nH]c2ccccc12,"[-1, 0]"
C19838,KEGG,"{u'e-': 78, u'H': 6, u'C': 4, u'O': 5, u'N': 1}","InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1",2,"[4, 5, 6, 7, 8]","[13.72, 9.08, 3.36, 2.57]",[NH3+][C@H]([C@H](O)C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C19840,KEGG,"{u'e-': 226, u'H': 46, u'C': 30}","InChI=1/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+",0,[46],[],CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C19841,KEGG,"{u'e-': 224, u'H': 44, u'C': 30}","InChI=1/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+",0,[44],[],CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C,[0]
C19844,KEGG,"{u'e-': 108, u'H': 9, u'C': 8, u'O': 2, u'Cl': 2}","InChI=1/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m0/s1/f/h11H",0,"[9, 10]",[3.89],CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)[O-],"[-1, 0]"
C19848,KEGG,"{u'e-': 374, u'C': 20, u'H': 24, u'O': 12, u'N': 10, u'P': 2, u'S': 2}","InChI=1/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1/f/h27-28,34,36H,21-22H2",1,"[23, 24, 25, 26, 27, 28, 29]","[9.63, 6.11, 4.01, 3.19, 1.97, 1.24]",Nc1nc(=O)c2c(N[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)C(S)C(=S)[C@@H]3N2)[nH]1,"[-3, -2, -1, 0, 1, 2, 3]"
C19850,KEGG,"{u'e-': 322, u'C': 20, u'H': 39, u'O': 16, u'N': 3, u'P': 1}","InChI=1/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1/f/h31-32H",6,"[33, 34, 35, 36, 37, 38, 39, 40, 41]","[13.81, 12.97, 11.43, 9.88, 8.54, 7.65, 6.01, 0.98]",C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C19852,KEGG,"{u'e-': 508, u'H': 90, u'C': 55, u'O': 7, u'P': 2}","InChI=1/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-/f/h56-57,59H",1,"[89, 90, 91, 92]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C19854,KEGG,"{u'e-': 858, u'H': 127, u'C': 79, u'O': 28, u'P': 2}","InChI=1/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1/f/h92,94,96H",4,"[123, 124, 125, 126, 127, 128, 129, 130]","[13.4, 12.75, 12.33, 11.87, 3.45, 2.87, 1.71]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19855,KEGG,"{u'e-': 766, u'H': 120, u'C': 73, u'O': 22, u'P': 2}","InChI=1/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1/f/h84,86H",5,"[115, 116, 117, 118, 119, 120, 121, 122]","[13.72, 13.18, 12.66, 12.25, 11.8, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19856,KEGG,"{u'e-': 680, u'H': 110, u'C': 67, u'O': 17, u'P': 2}","InChI=1/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1/f/h75,77H",4,"[106, 107, 108, 109, 110, 111, 112]","[13.85, 13.17, 12.49, 11.94, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C19857,KEGG,"{u'e-': 944, u'H': 137, u'C': 85, u'O': 33, u'P': 2}","InChI=1/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1/f/h101,103,105H",4,"[133, 134, 135, 136, 137, 138, 139, 140]","[12.97, 12.55, 12.19, 11.77, 3.48, 2.89, 1.71]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19863,KEGG,"{u'e-': 248, u'H': 52, u'C': 30, u'O': 2}","InChI=1/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1",0,[52],[],CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12,[0]
C19864,KEGG,"{u'e-': 204, u'H': 20, u'C': 21, u'O': 3, u'Cl': 2}","InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1",0,[20],[],CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,[0]
C19865,KEGG,"{u'e-': 432, u'H': 67, u'C': 42, u'O': 14}","InChI=1/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1/f/h51H",3,"[64, 65, 66, 67, 68]","[13.29, 12.73, 12.1, 3.36]",CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1,"[-4, -3, -2, -1, 0]"
C19867,KEGG,"{u'e-': 262, u'H': 33, u'C': 26, u'O': 9}","InChI=1/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1/f/h31H",2,"[31, 32, 33, 34]","[13.19, 12.2, 4.95]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(C)C(=O)[O-],"[-3, -2, -1, 0]"
C19868,KEGG,"{u'e-': 348, u'H': 44, u'C': 32, u'O': 14}","InChI=1/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1",4,"[40, 41, 42, 43, 44]","[13.45, 12.97, 12.42, 11.89]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C19869,KEGG,"{u'e-': 348, u'H': 43, u'C': 32, u'O': 14}","InChI=1/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1/f/h40H",4,"[39, 40, 41, 42, 43, 44]","[13.47, 12.98, 12.43, 11.9, 4.95]",C/C(=C\C=C\C=C(/C)\C=C\C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)/C=C/C=C(C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C19870,KEGG,"{u'e-': 980, u'H': 138, u'C': 88, u'O': 35, u'P': 2}","InChI=1/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1/f/h102,104,106,108H",3,"[135, 136, 137, 138, 139, 140, 141, 142]","[12.84, 12.37, 11.89, 3.53, 3.04, 2.55, 1.68]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C(=O)[O-])[C@H](O)[C@H]3O)C(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19875,KEGG,"{u'e-': 1114, u'C': 92, u'H': 159, u'O': 44, u'N': 2, u'P': 2}","InChI=1/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1/f/h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
C19876,KEGG,"{u'e-': 1230, u'C': 100, u'H': 170, u'O': 51, u'N': 2, u'P': 2}","InChI=1/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1/f/h101-102,125,127,129,131,133-134,136-137H",0,"[170, 171, 172, 173, 174, 175, 176, 177, 178]","[6.37, 5.67, 3.37, 2.93, 2.56, 2.13, 1.26, 0.59]",CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(=O)[O-])[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)[O-])C(=O)[O-])[C@@H](O)[C@H](O2)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C19877,KEGG,"{u'e-': 922, u'C': 76, u'H': 136, u'O': 33, u'N': 2, u'P': 3}","InChI=1/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1/f/h77-78,91,93-94,96-97,99-100H",1,"[135, 136, 137, 138, 139, 140, 141, 142, 143]","[12.19, 6.66, 6.14, 5.59, 2.9, 1.58, 1.07, 0.52]",CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O2)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,"[-8, -7, -6, -5, -4, -3, -2, -1, 0]"
C19878,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1/f/h13-14H",4,"[9, 10, 11, 12, 13, 14, 15]","[13.85, 13.27, 12.61, 11.29, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C19879,KEGG,"{u'e-': 192, u'H': 12, u'C': 7, u'O': 13, u'P': 2}","InChI=1/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7-/m1/s1/f/h12-13,15-16H",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[13.64, 13.01, 12.19, 6.69, 6.04, 1.66, 0.99]",O[C@H](COP(=O)([O-])[O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19880,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1/f/h13-14H",3,"[10, 11, 12, 13, 14, 15]","[13.62, 13.0, 12.19, 6.22, 1.16]",OC[C@@H](O)[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C19881,KEGG,"{u'e-': 330, u'C': 17, u'H': 25, u'O': 17, u'N': 5, u'P': 2}","InChI=1/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1/f/h21,31,33H,18H2",5,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.98, 13.21, 12.58, 12.02, 10.15, 3.18, 1.73]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19882,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1/f/h13-14H",4,"[9, 10, 11, 12, 13, 14, 15]","[13.85, 13.27, 12.61, 11.29, 6.52, 1.49]",O[C@H](COP(=O)([O-])[O-])[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C19883,KEGG,"{u'e-': 1068, u'C': 89, u'H': 159, u'O': 40, u'N': 3, u'P': 2}","InChI=1/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1/f/h91-92,111,113,115-116,118H",3,"[156, 157, 158, 159, 160, 161, 162, 163, 164]","[12.49, 11.91, 8.79, 6.23, 2.83, 2.25, 1.59, 0.98]",CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(=O)[O-])[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)[O-])[C@@H](OP(=O)([O-])O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C19884,KEGG,"{u'e-': 836, u'C': 73, u'H': 137, u'O': 26, u'N': 3, u'P': 2}","InChI=1/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1/f/h75-76,89-90,92H",5,"[132, 133, 134, 135, 136, 137, 138, 139, 140]","[13.25, 12.65, 12.24, 11.79, 8.79, 5.78, 1.41, 0.64]",CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC,"[-7, -6, -5, -4, -3, -2, -1, 0, 1]"
C19890,KEGG,"{u'e-': 1288, u'C': 115, u'H': 207, u'O': 42, u'N': 3, u'P': 2}","InChI=1/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1/f/h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
C19891,KEGG,"{u'e-': 96, u'H': 12, u'C': 6, u'O': 6}","InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1",3,"[9, 10, 11, 12]","[13.6, 12.91, 12.29]",O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C19892,KEGG,"{u'e-': 264, u'H': 46, u'C': 35, u'O': 1}","InChI=1/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+",0,[46],[],CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)C=O,[0]
C19893,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1",0,[26],[],CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O,[0]
C19894,KEGG,"{u'e-': 316, u'H': 60, u'C': 40, u'O': 2}","InChI=1/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+",0,[60],[],C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)O)\C)\C)/CCCC(C)(C)O,[0]
C19895,KEGG,"{u'e-': 134, u'H': 14, u'C': 16, u'O': 3}","InChI=1/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3",0,[14],[],COc1ccc(cc1)C1CC(=O)c2ccccc2O1,[0]
C19896,KEGG,"{u'e-': 126, u'H': 12, u'C': 15, u'O': 3}","InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2",1,"[11, 12]",[9.47],Oc1ccc(cc1)C1CC(=O)c2ccccc2O1,"[-1, 0]"
C19907,KEGG,"{u'e-': 36, u'H': 5, u'C': 4, u'N': 1}",InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H,0,[5],[],[nH]1cccc1,[0]
C19908,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1",0,[24],[],CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C,[0]
C19909,KEGG,"{u'e-': 164, u'H': 18, u'C': 11, u'O': 9, u'N': 1}","InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,18H",3,"[15, 16, 17, 18, 19]","[13.22, 12.65, 11.11, 3.0]",CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C19910,KEGG,"{u'e-': 164, u'H': 18, u'C': 11, u'O': 9, u'N': 1}","InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H",3,"[15, 16, 17, 18, 19]","[13.22, 12.65, 11.11, 3.0]",CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C19911,KEGG,"{u'e-': 70, u'H': 6, u'C': 4, u'O': 4, u'N': 1}","InChI=1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H",1,"[5, 6, 7, 8]","[8.8, 2.9, 2.12]",[O-]C(=O)C[NH2+]CC(=O)[O-],"[-2, -1, 0, 1]"
C19918,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1",0,[50],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C,[0]
C19929,KEGG,"{u'e-': 86, u'H': 12, u'C': 6, u'O': 3, u'N': 2}","InChI=1/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1/f/h8,10H",1,"[11, 12, 13]","[9.77, 3.7]",CC(=O)N[C@@H](CC[NH3+])C(=O)[O-],"[-1, 0, 1]"
C19931,KEGG,"{u'e-': 188, u'H': 24, u'C': 21, u'O': 3, u'N': 2}","InChI=1/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1",0,"[24, 25, 26]","[6.53, 3.55]",C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(=O)C)C21)C3=Nc1ccccc41,"[0, 1, 2]"
C19932,KEGG,"{u'e-': 186, u'H': 22, u'C': 21, u'O': 3, u'N': 2}","InChI=1/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1",0,"[22, 23, 24]","[5.91, 3.5]",C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(=O)C)C21)C3=Nc1ccccc41,"[0, 1, 2]"
C19933,KEGG,"{u'e-': 164, u'H': 24, u'C': 18, u'O': 4}","InChI=1/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+",0,[24],[],COc1c(CO)c(=O)oc(/C=C/CCCC/C=C/C=C/C)c1,[0]
C19934,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+",0,[22],[],COc1c(C=O)c(=O)oc(/C=C/CCCC/C=C/C=C/C)c1,[0]
C19935,KEGG,"{u'e-': 22, u'H': 1, u'N': 3}",InChI=1/N3/c1-3-2/q-1,0,[1],[],[NH]N=[N],[0]
C19936,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m0/s1/f/h19H",1,"[28, 29, 30]","[11.71, 4.68]",CC/C=C\C/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])OO,"[-2, -1, 0]"
C19937,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m1/s1/f/h19H",1,"[30, 31, 32]","[11.71, 4.89]",CCCCC/C=C\C[C@@H](OO)/C=C/CCCCCCC(=O)[O-],"[-2, -1, 0]"
C19938,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15?/m1/s1",0,[24],[],C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)CO,[0]
C19939,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15?/m1/s1",0,[22],[],C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C=O,[0]
C19942,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C19943,KEGG,"{u'e-': 244, u'H': 48, u'C': 30, u'O': 2}","InChI=1/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1",0,[48],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C19944,KEGG,"{u'e-': 162, u'H': 24, u'C': 19, u'O': 3}","InChI=1/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1",1,"[23, 24]",[9.82],Cc1c(CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O)cc(O)cc1,"[-1, 0]"
C19945,KEGG,"{u'e-': 488, u'C': 29, u'H': 39, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/b4-3-/t17-,22-,23-,24+,28-/m1/s1/f/h31-32,39,45-46,48,50H,30H2",0,"[39, 40, 41, 42, 43, 44, 45]","[5.9, 4.22, 3.7, 3.11, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=CCCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C19946,KEGG,"{u'e-': 480, u'C': 29, u'H': 40, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b4-3-/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,44-45,47,49H,30H2",1,"[39, 40, 41, 42, 43, 44, 45]","[10.97, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=CCCC=O,"[-5, -4, -3, -2, -1, 0, 1]"
C19947,KEGG,"{u'e-': 286, u'C': 16, u'H': 26, u'O': 14, u'N': 3, u'P': 2}","InChI=1/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1/f/h18,25,27H",4,"[22, 23, 24, 25, 26, 27, 28]","[13.55, 12.67, 10.02, 9.06, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C19948,KEGG,"{u'e-': 302, u'C': 18, u'H': 30, u'O': 14, u'N': 3, u'P': 2}","InChI=1/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1/f/h19,27,29H",4,"[26, 27, 28, 29, 30, 31, 32]","[13.54, 12.66, 9.98, 8.62, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C,"[-5, -4, -3, -2, -1, 0, 1]"
C19960,KEGG,"{u'e-': 284, u'C': 16, u'H': 22, u'O': 15, u'N': 2, u'P': 2}","InChI=1/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,13-,15-/m1/s1/f/h17,25,27H",3,"[19, 20, 21, 22, 23, 24]","[12.53, 11.47, 9.95, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C19961,KEGG,"{u'e-': 308, u'C': 17, u'H': 27, u'O': 15, u'N': 4, u'P': 2}","InChI=1/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1/f/h19-20,28,30H",5,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.63, 12.79, 12.19, 9.75, 8.74, 3.18, 1.74]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)[C@H]1[NH3+],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C19963,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1",0,[34],[],C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC/C(=C/CO)/C,[0]
C19964,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1",0,[34],[],C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC[C@](C)(O)C=C,[0]
C19965,KEGG,"{u'e-': 342, u'H': 37, u'C': 24, u'O': 20}","InChI=1/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1/f/h35H",6,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.74, 13.23, 12.7, 12.3, 11.89, 11.2, 3.2]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(=O)[O-])[C@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19966,KEGG,"{u'e-': 260, u'H': 32, u'C': 18, u'O': 15}","InChI=1/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.59, 13.2, 12.83, 12.4, 11.96, 11.21]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C19967,KEGG,"{u'e-': 268, u'C': 10, u'H': 12, u'O': 14, u'N': 5, u'P': 3}","InChI=1/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1/f/h12-13,19-20,22,24H,11H2",2,"[10, 11, 12, 13, 14, 15]","[7.79, 7.18, 3.3, 2.53, 0.93]",Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1,"[-6, -5, -4, -3, -2, -1]"
C19968,KEGG,"{u'e-': 188, u'C': 10, u'H': 12, u'O': 8, u'N': 5, u'P': 1}","InChI=1/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1/f/h12-13,19-20H,11H2",1,"[11, 12, 13, 14]","[7.57, 6.24, 1.25]",Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,"[-3, -2, -1, 0]"
C19969,KEGG,"{u'e-': 260, u'C': 10, u'H': 12, u'O': 13, u'N': 5, u'P': 3}","InChI=1/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h17-19,21,23H,11H2",2,"[10, 11, 12, 13, 14, 15, 16]","[13.41, 7.42, 3.31, 2.57, 1.59, 0.82]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O3)c2nc(=O)[nH]1,"[-6, -5, -4, -3, -2, -1, 0]"
C19970,KEGG,"{u'e-': 180, u'C': 10, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h17-19H,11H2",1,"[11, 12, 13, 14, 15]","[13.31, 6.26, 1.72, 1.07]",Nc1c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2nc(=O)[nH]1,"[-3, -2, -1, 0, 1]"
C19971,KEGG,"{u'e-': 330, u'C': 19, u'H': 28, u'O': 16, u'N': 4, u'P': 2}","InChI=1/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1/f/h20-22,31,33H",5,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.68, 13.12, 12.64, 12.12, 9.7, 3.18, 1.74]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)[C@H]1NC(=O)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C19972,KEGG,"{u'e-': 132, u'H': 18, u'C': 10, u'O': 5, u'N': 2}","InChI=1/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1/f/h11-12H",3,"[15, 16, 17, 18]","[13.52, 13.05, 11.66]",C[C@@H]1O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]1NC(=O)C,"[-3, -2, -1, 0]"
C19973,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1",0,[24],[],C/C/1=C\CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1,[0]
C19974,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15?/m0/s1",0,[26],[],CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCCC2(O)C1,[0]
C19975,KEGG,"{u'e-': 470, u'C': 29, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2",1,"[37, 38, 39, 40, 41, 42, 43]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C\1/CC=CC=CO1,"[-5, -4, -3, -2, -1, 0, 1]"
C20045,KEGG,"{u'e-': 272, u'H': 33, u'C': 27, u'O': 7, u'N': 3}","InChI=1/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1",2,"[31, 32, 33]","[13.53, 10.13]",COc1ccc2c(c1)n1[C@H](OOC(C)(C)C[C@@H]3N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)c2c13)C=C(C)C,"[-2, -1, 0]"
C20062,KEGG,"{u'e-': 470, u'C': 29, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1/f/h31-32,42-43,45,47H,30H2",1,"[37, 38, 39, 40, 41, 42, 43]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2,"[-5, -4, -3, -2, -1, 0, 1]"
C20082,KEGG,"{u'e-': 178, u'H': 21, u'C': 13, u'O': 8, u'N': 2}","InChI=1/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1/f/h14-15,20H",3,"[18, 19, 20, 21, 22]","[13.38, 12.88, 11.11, 3.16]",C[C@H](O)[C@H](NC(=O)C)[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1NC(=O)C)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C20083,KEGG,"{u'e-': 336, u'C': 22, u'H': 32, u'O': 15, u'N': 5, u'P': 1}","InChI=1/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1/f/h24-25,34,37H,23H2",4,"[28, 29, 30, 31, 32, 33, 34]","[13.94, 13.28, 12.85, 12.33, 3.06, 1.49]",C[C@H](O)[C@H](NC(=O)C)[C@@H]1O[C@](C[C@H](O)[C@@H]1NC(=O)C)(OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C20121,KEGG,"{u'e-': 164, u'H': 25, u'C': 15, u'O': 4, u'P': 1}","InChI=1/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11+/f/h16-17H",0,"[25, 26, 27]","[6.81, 1.79]",CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)C,"[-2, -1, 0]"
C20134,KEGG,"{u'e-': 254, u'C': 25, u'Cl': 1, u'H': 32, u'O': 6, u'N': 1}","InChI=1/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1/f/h27H",2,"[30, 31, 32]","[12.7, 7.68]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@H](O)/C(=C/[C@H](C)[C@@H](O)CC1=O)/C)c(Cl)c(O)c2,"[-2, -1, 0]"
C20135,KEGG,"{u'e-': 262, u'C': 26, u'Cl': 1, u'H': 34, u'O': 6, u'N': 1}","InChI=1/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1/f/h28H",1,"[33, 34]",[12.39],CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@H](O)/C(=C/[C@H](C)[C@@H](O)CC1=O)/C)c(Cl)c(OC)c2,"[-1, 0]"
C20136,KEGG,"{u'e-': 284, u'C': 27, u'Cl': 1, u'H': 35, u'O': 7, u'N': 2}","InChI=1/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1/f/h29-30H",3,"[32, 33, 34, 35]","[12.49, 11.73, 11.52]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@H](O)/C(=C/[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)/C)c(Cl)c(OC)c2,"[-3, -2, -1, 0]"
C20137,KEGG,"{u'e-': 322, u'C': 31, u'Cl': 1, u'H': 41, u'O': 8, u'N': 2}","InChI=1/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1/f/h33-34H",3,"[38, 39, 40, 41]","[12.49, 11.7, 11.42]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@H](OC(=O)C(C)C)/C(=C/[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)/C)c(Cl)c(OC)c2,"[-3, -2, -1, 0]"
C20138,KEGG,"{u'e-': 330, u'C': 31, u'Cl': 1, u'H': 41, u'O': 9, u'N': 2}","InChI=1/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1/f/h33-34H",3,"[38, 39, 40, 41]","[12.49, 11.68, 11.35]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(NC(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2,"[-3, -2, -1, 0]"
C20139,KEGG,"{u'e-': 416, u'C': 37, u'Cl': 1, u'H': 51, u'O': 14, u'N': 2}","InChI=1/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1/f/h39H",4,"[47, 48, 49, 50, 51]","[13.34, 12.5, 11.68, 11.35]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(N([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2,"[-4, -3, -2, -1, 0]"
C20140,KEGG,"{u'e-': 438, u'C': 38, u'Cl': 1, u'H': 52, u'O': 15, u'N': 3}","InChI=1/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1/f/h41H,40H2",4,"[48, 49, 50, 51, 52]","[13.81, 12.59, 11.68, 11.36]",CO[C@@H]1/C=C/C=C(\C)/Cc2cc(N([C@@H]3O[C@H](CO)[C@@H](OC(=O)N)[C@H](O)[C@H]3O)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2,"[-4, -3, -2, -1, 0]"
C20143,KEGG,"{u'e-': 222, u'H': 44, u'C': 27, u'O': 2}","InChI=1/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1",0,[44],[],CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C20144,KEGG,"{u'e-': 154, u'H': 24, u'C': 19, u'O': 2}","InChI=1/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",0,[24],[],C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,[0]
C20145,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1",0,[32],[],CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3,[0]
C20146,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1",0,[32],[],CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC3,[0]
C20147,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1",0,[32],[],C[C@]1(CC[C@@H]2C(=CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1)C=C,[0]
C20148,KEGG,"{u'e-': 158, u'H': 30, u'C': 20, u'O': 1}","InChI=1/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1",0,[30],[],C[C@]1(CC[C@@H]2C(=CC[C@H]3[C@](C)(CCC[C@]23C)C=O)C1)C=C,[0]
C20149,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20+/m1/s1/f/h21H",0,"[29, 30]",[4.8],C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)[O-])C1)C=C,"[-1, 0]"
C20150,KEGG,"{u'e-': 160, u'H': 32, u'C': 20, u'O': 1}","InChI=1/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1",0,[32],[],C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C,[0]
C20151,KEGG,"{u'e-': 198, u'H': 34, u'C': 22, u'O': 4}","InChI=1/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1",0,[34],[],CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C,[0]
C20152,KEGG,"{u'e-': 272, u'H': 40, u'C': 28, u'O': 8}","InChI=1/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1",0,[40],[],CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(=O)C)C(=C([C@@H](OC(=O)C)[C@@H]2OC(=O)C)C3(C)C)C)C1=C,[0]
C20153,KEGG,"{u'e-': 280, u'H': 40, u'C': 28, u'O': 9}","InChI=1/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1",0,[40],[],CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(=O)C)C(=C([C@@H](OC(=O)C)[C@@H]2OC(=O)C)C3(C)C)C)C1=C,[0]
C20154,KEGG,"{u'e-': 128, u'H': 14, u'C': 15, u'O': 3}","InChI=1/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+",2,"[12, 13, 14]","[9.25, 8.64]",COc1cc(C=Cc2ccc(O)cc2)cc(O)c1,"[-2, -1, 0]"
C20155,KEGG,"{u'e-': 86, u'H': 5, u'C': 5, u'O': 2, u'N': 5}","InChI=1/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/f/h7,9-10H,6H2",3,"[2, 3, 4, 5, 6]","[12.66, 8.81, 7.21, 0.89]",Nc1nc2c([nH]c(=O)[nH]2)c(=O)[nH]1,"[-3, -2, -1, 0, 1]"
C20156,KEGG,"{u'e-': 308, u'C': 18, u'H': 27, u'O': 15, u'N': 3, u'P': 2}","InChI=1/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1/f/h19-20,28,30H",3,"[24, 25, 26, 27, 28, 29]","[13.47, 12.46, 9.96, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20158,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1",0,[34],[],C/C(=C\CO)/CC[C@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)C,[0]
C20159,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1",0,[24],[],CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1,[0]
C20161,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1",0,[24],[],C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(=C)C,[0]
C20162,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1",0,[24],[],C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C,[0]
C20163,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1",0,[24],[],CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1,[0]
C20172,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13?,14+,15-/m1/s1",0,[26],[],CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)C2[C@@H]13,[0]
C20173,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(=C[C@@H]12)C,[0]
C20174,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1",0,[24],[],C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(=C)C,[0]
C20175,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1",0,[24],[],C/C/1=C\CC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C,[0]
C20176,KEGG,"{u'e-': 228, u'C': 10, u'H': 12, u'O': 11, u'N': 5, u'P': 2}","InChI=1/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1/f/h12-13,19-20,22H,11H2",2,"[10, 11, 12, 13, 14]","[7.79, 7.18, 3.21, 1.78]",Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1,"[-5, -4, -3, -2, -1]"
C20177,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1",0,[24],[],C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(=CC2)C,[0]
C20178,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1",0,[24],[],C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(=CC2)C,[0]
C20179,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1",0,[24],[],C[C@H](CCC=C(C)C)C1=CC=C(C)CC1,[0]
C20180,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m0/s1",0,[24],[],CC1=CC=C(CC1)[C@]1(C)CCCC1(C)C,[0]
C20181,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1",0,[26],[],C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C,[0]
C20182,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1",0,[24],[],CC(C)[C@H]1CCC(=C2CCC(=C[C@H]12)C)C,[0]
C20183,KEGG,"{u'e-': 236, u'C': 11, u'H': 16, u'O': 11, u'N': 5, u'P': 2}","InChI=1/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1/fC11H18N5O11P2/h14,20-21,23H,12H2/q+1",4,"[12, 13, 14, 15, 16, 17, 18]","[13.98, 12.45, 8.78, 7.4, 3.21, 1.77]",Cn1c[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2,"[-5, -4, -3, -2, -1, 0, 1]"
C20184,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1",0,[26],[],CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(=C[C@H]12)C,[0]
C20185,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1",0,[32],[],C/C(=C\C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)/C=C,[0]
C20186,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/b7-6-,11-9-/t16-,17-/m0/s1/f/h21H",0,"[31, 32]",[4.53],CCCCC/C=C\C/C=C\[C@H](O)CC[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C20187,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1",0,[50],[],C/C(=C\CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)/CC[C@@H]1C(=C)CC[C@H](O)C1(C)C,[0]
C20188,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,[0]
C20189,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1",0,[50],[],CC(=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1)C,[0]
C20190,KEGG,"{u'e-': 510, u'C': 20, u'H': 24, u'O': 25, u'N': 10, u'P': 6}","InChI=1/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39,41,43,45H,21-22H2",0,"[24, 25, 26, 27, 28, 29, 30, 31, 32]","[4.29, 3.79, 3.31, 2.89, 2.39, 1.69, 0.94, 0.28]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C20191,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1",0,[50],[],C[C@@H]1CC[C@]2(C)CCC(=C(CC[C@H]3C(=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C)[C@@H]2[C@H]1C)C,[0]
C20192,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1",0,[50],[],C[C@@H]1CCC(=C(C)C)[C@@H](CCC=O)[C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,[0]
C20193,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1",0,[50],[],CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12,[0]
C20194,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]31C,[0]
C20195,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1",0,[50],[],C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,[0]
C20198,KEGG,"{u'e-': 340, u'C': 10, u'H': 13, u'O': 19, u'N': 5, u'P': 5}","InChI=1/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23,25,27H,11H2",1,"[12, 13, 14, 15, 16, 17, 18, 19]","[7.42, 4.03, 3.3, 2.8, 2.14, 1.2, 0.41]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20199,KEGG,"{u'e-': 128, u'H': 17, u'C': 13, u'O': 4}","InChI=1/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1/f/h16H",0,"[17, 18]",[4.39],C[C@]12CCC(=O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O,"[-1, 0]"
C20200,KEGG,"{u'e-': 238, u'H': 50, u'C': 30, u'O': 1}","InChI=1/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1",0,[50],[],CC(=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1)C,[0]
C20201,KEGG,"{u'e-': 162, u'H': 22, u'C': 18, u'O': 4}","InChI=1/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1",0,[22],[],COc1c(C=O)c(=O)oc(c1)[C@@H]1[C@@H](C)C=C[C@H]2CCCC[C@@H]12,[0]
C20208,KEGG,"{u'e-': 166, u'H': 29, u'C': 20, u'O': 2}","InChI=1/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18-,19-,20+/m0/s1/f/h21H",0,"[29, 30]",[4.84],C[C@@]1(CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C)C(=O)[O-],"[-1, 0]"
C20221,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+",0,[16],[],C/C(=C\CCC(C)(O)C=C)/C=O,[0]
C20222,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+",0,[16],[],C/C(=C\CC/C(=C/C=O)/C)/CO,[0]
C20223,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+",0,[16],[],C/C(=C\CO)/CC/C=C(\C)/C=O,[0]
C20225,KEGG,"{u'e-': 118, u'H': 14, u'C': 12, u'O': 4}","InChI=1/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+",1,"[13, 14]",[9.98],COc1c(O)ccc(/C=C/COC(=O)C)c1,"[-1, 0]"
C20226,KEGG,"{u'e-': 110, u'H': 10, u'C': 14, u'O': 2}",InChI=1/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,0,[10],[],O=C(C(=O)c1ccccc1)c1ccccc1,[0]
C20227,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1",1,"[11, 12]",[12.62],O[C@H](C(=O)c1ccccc1)c1ccccc1,"[-1, 0]"
C20228,KEGG,"{u'e-': 112, u'H': 12, u'C': 14, u'O': 2}","InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1",1,"[11, 12]",[12.62],O[C@@H](C(=O)c1ccccc1)c1ccccc1,"[-1, 0]"
C20229,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+",0,[24],[],C/C/1=C\CC(C)(C)/C=C/C(O)/C(=C/CC1)/C,[0]
C20230,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1",0,[16],[],CC(C)[C@@]12C[C@@H]1C(=C)CC2,[0]
C20231,KEGG,"{u'e-': 76, u'H': 6, u'C': 4, u'O': 4, u'N': 2}","InChI=1/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-/f/h6H,5H2",1,"[5, 6]",[7.39],NC(=O)NC=CC(=O)OO,"[-1, 0]"
C20232,KEGG,"{u'e-': 84, u'H': 8, u'C': 5, u'O': 4, u'N': 2}","InChI=1/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-/f/h7H,6H2",1,"[7, 8]",[7.36],CC(=CNC(=O)N)C(=O)OO,"[-1, 0]"
C20234,KEGG,"{u'e-': 100, u'H': 13, u'C': 7, u'O': 3, u'N': 3}","InChI=1/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)/f/h8,10,12H,9H2",1,"[12, 13, 14]","[12.4, 3.01]",CC(CCNC(=[NH2+])N)C(=O)C(=O)[O-],"[-1, 0, 1]"
C20235,KEGG,"{u'e-': 174, u'H': 20, u'C': 11, u'O': 7, u'P': 2}","InChI=1/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10+/f/h12-13,15H",1,"[19, 20, 21, 22]","[7.42, 3.2, 1.77]",CC(=CCC/C(=C(\C)/COP(=O)([O-])OP(=O)(O)[O-])/C)C,"[-3, -2, -1, 0]"
C20236,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C20237,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'O': 14, u'P': 1}","InChI=1/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1/f/h20-21H",4,"[17, 18, 19, 20, 21, 22, 23]","[13.85, 13.18, 12.49, 11.95, 6.22, 1.16]",OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C20238,KEGG,"{u'e-': 460, u'C': 26, u'H': 37, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14-,17-,18-,19+,23-/m1/s1/f/h28-29,38,41-42,44,46H,27H2",0,"[37, 38, 39, 40, 41, 42, 43]","[5.9, 4.26, 3.73, 3.12, 1.9, 0.82]",CC[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C20239,KEGG,"{u'e-': 110, u'H': 8, u'C': 7, u'O': 3, u'N': 5}","InChI=1/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/f/h9,12,14H,8H2",1,"[7, 8, 9, 10]","[7.82, 3.76, 1.93]",Nc1nc(=O)c2c(NCC(N2)C(=O)[O-])[nH]1,"[-2, -1, 0, 1]"
C20240,KEGG,"{u'e-': 68, u'H': 7, u'C': 6, u'O': 3}","InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-/f/h8H",1,"[6, 7, 8]","[12.23, 4.01]",CCC=CC(=O)C(=O)[O-],"[-2, -1, 0]"
C20241,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3",0,[16],[],CC12C3CC(CC13)C2(C)C,[0]
C20242,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1",0,[16],[],CC(C)[C@]12C[C@H]1C(=C)CC2,[0]
C20243,KEGG,"{u'e-': 94, u'H': 20, u'C': 11, u'O': 1}","InChI=1/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8?,10?,11-/m1/s1",0,[20],[],CC1(C)C2CCC1(C)[C@](C)(O)C2,[0]
C20244,KEGG,"{u'e-': 76, u'H': 16, u'C': 10}","InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1",0,[16],[],CC1(C)[C@H]2C[C@@H]1C(=C)CC2,[0]
C20245,KEGG,"{u'e-': 356, u'C': 17, u'H': 24, u'O': 20, u'N': 3, u'P': 3}","InChI=1/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,28-29,31,33H",3,"[21, 22, 23, 24, 25, 26, 27, 28]","[12.79, 12.14, 9.7, 6.14, 3.18, 1.83, 1.02]",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP(=O)([O-])[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20246,KEGG,"{u'e-': 138, u'C': 7, u'H': 7, u'O': 6, u'N': 1, u'P': 1, u'S': 1}","InChI=1/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/b5-2-/t6-/m1/s1/f/h9,11-12H",0,"[7, 8, 9, 10, 11]","[6.78, 3.55, 1.67, 0.31]",CC1=N[C@H](SC1=CCOP(=O)([O-])[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C20247,KEGG,"{u'e-': 138, u'C': 7, u'H': 7, u'O': 6, u'N': 1, u'P': 1, u'S': 1}","InChI=1/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/f/h9,11-12H",0,"[7, 8, 9, 10]","[6.69, 2.51, 1.6]",Cc1c(CCOP(=O)([O-])[O-])sc(n1)C(=O)[O-],"[-3, -2, -1, 0]"
C20248,KEGG,"{u'e-': 100, u'H': 5, u'C': 7, u'O': 3, u'N': 4}","InChI=1/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/f/h9,11,13H,8H2",1,"[4, 5, 6, 7]","[11.03, 4.14, 1.66]",Nc1nc2c(c(c[nH]2)C(=O)[O-])c(=O)[nH]1,"[-2, -1, 0, 1]"
C20249,KEGG,"{u'e-': 54, u'H': 5, u'C': 3, u'O': 3, u'N': 1}","InChI=1/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-",1,"[4, 5]",[7.39],NC=CC(=O)OO,"[-1, 0]"
C20250,KEGG,"{u'e-': 62, u'H': 7, u'C': 4, u'O': 3, u'N': 1}","InChI=1/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-",1,"[6, 7]",[7.36],CC(=CN)C(=O)OO,"[-1, 0]"
C20251,KEGG,"{u'e-': 94, u'H': 10, u'C': 6, u'O': 6}","InChI=1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1",3,"[7, 8, 9, 10]","[13.68, 12.77, 8.78]",O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C20252,KEGG,"{u'e-': 156, u'H': 26, u'C': 19, u'O': 2}","InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",0,[26],[],C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,[0]
C20253,KEGG,"{u'e-': 46, u'H': 4, u'C': 3, u'O': 2, u'N': 1}","InChI=1/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-/f/h5H",0,"[4, 5, 6]","[6.65, 2.67]",NC=CC(=O)[O-],"[-1, 0, 1]"
C20254,KEGG,"{u'e-': 68, u'H': 5, u'C': 4, u'O': 3, u'N': 2}","InChI=1/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-/f/h6-7H,5H2",0,"[5, 6]",[3.39],NC(=O)NC=CC(=O)[O-],"[-1, 0]"
C20258,KEGG,"{u'e-': 98, u'H': 7, u'C': 7, u'O': 5, u'N': 1}","InChI=1/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1/f/h10,12H",0,"[7, 8, 9]","[3.87, 3.13]",O[C@H]1C[C@H](N=C(C1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C20260,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1",0,[16],[],CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2,[0]
C20261,KEGG,"{u'e-': 86, u'H': 18, u'C': 10, u'O': 1}","InChI=1/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1",0,[18],[],CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2,[0]
C20262,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+",0,[22],[],C/C/1=C\CC(C)(C)C=CC(=O)C(=CCC1)C,[0]
C20263,KEGG,"{u'e-': 126, u'H': 13, u'C': 9, u'O': 3, u'N': 5}","InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1/f/h11,14H,10H2",3,"[10, 11, 12, 13, 14]","[13.67, 12.13, 7.62, 0.59]",C[C@H](O)[C@@H](O)C1=Nc2c(NC1)nc(N)[nH]c2=O,"[-3, -2, -1, 0, 1]"
C20264,KEGG,"{u'e-': 128, u'H': 15, u'C': 9, u'O': 3, u'N': 5}","InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6+/m0/s1/f/h11,14H,10H2",2,"[13, 14, 15, 16]","[13.53, 7.82, 1.81]",C[C@H](O)[C@@H](O)C1CNc2c(N1)c(=O)nc(N)[nH]2,"[-2, -1, 0, 1]"
C20267,KEGG,"{u'e-': 74, u'H': 11, u'C': 6, u'N': 4}","InChI=1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2",1,"[10, 11, 12]","[8.29, 4.66]",Cc1ncc(C[NH3+])c(N)n1,"[0, 1, 2]"
C20270,KEGG,"{u'e-': 252, u'H': 36, u'C': 20, u'O': 8, u'P': 2}","InChI=1/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19-,20+/m0/s1/f/h22-23,25H",1,"[35, 36, 37, 38]","[7.42, 3.2, 1.77]",C/C(=C\COP(=O)([O-])OP(=O)(O)[O-])/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C,"[-3, -2, -1, 0]"
C20271,KEGG,"{u'e-': 98, u'H': 13, u'C': 10, u'O': 3}","InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1/f/h12H",0,"[13, 14]",[4.57],CC1=CC(=O)[C@H](CC(=O)[O-])C1(C)C,"[-1, 0]"
C20272,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CC=C(C)[C@H]2CCC(=C[C@@H]12)C,[0]
C20273,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CCC(=C)[C@H]2CCC(=C[C@@H]12)C,[0]
C20274,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1",0,[24],[],CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CCC(=C)C2[C@@H]13,[0]
C20275,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15+/m0/s1",0,[24],[],CC(C)[C@@H]1CC[C@@]2(C)C3CCC(C13)C2=C,[0]
C20276,KEGG,"{u'e-': 266, u'H': 56, u'C': 35}","InChI=1/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1",0,[56],[],C[C@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C1=CCC(=CC1)C,[0]
C20277,KEGG,"{u'e-': 80, u'H': 15, u'C': 6, u'O': 2, u'N': 2}","InChI=1/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1/f/h9H",2,"[13, 14, 15, 16]","[10.29, 9.49, 2.74]",C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C20278,KEGG,"{u'e-': 150, u'H': 28, u'C': 12, u'O': 3, u'N': 4}","InChI=1/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/t8-,9+,10-/m1/s1/f/h16,18H",3,"[25, 26, 27, 28, 29]","[10.06, 9.41, 8.44, 2.09]",C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2, 3]"
C20279,KEGG,"{u'e-': 148, u'H': 24, u'C': 12, u'O': 4, u'N': 3}","InChI=1/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1/f/h15,18H",2,"[22, 23, 24, 25]","[9.54, 8.08, 2.09]",C[C@H](CC=O)[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1, 2]"
C20307,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1",0,[24],[],C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)CO,[0]
C20308,KEGG,"{u'e-': 120, u'H': 22, u'C': 15, u'O': 1}","InChI=1/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1",0,[22],[],C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O,[0]
C20309,KEGG,"{u'e-': 128, u'H': 21, u'C': 15, u'O': 2}","InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1/f/h16H",0,"[21, 22]",[5.05],C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C(=O)[O-],"[-1, 0]"
C20310,KEGG,"{u'e-': 80, u'H': 12, u'C': 6, u'O': 3, u'N': 1}","InChI=1/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H",0,"[12, 13, 14]","[4.67, 2.76]",CC[C@H](C)[C@H](NO)C(=O)[O-],"[-1, 0, 1]"
C20311,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 4, u'N': 1}","InChI=1/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H",0,"[12, 13]",[4.1],CC[C@H](C)[C@H](N(O)O)C(=O)[O-],"[-1, 0]"
C20312,KEGG,"{u'e-': 56, u'H': 11, u'C': 5, u'O': 1, u'N': 1}","InChI=1/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1",1,"[10, 11, 12]","[11.17, 3.45]",CC[C@H](C)/C=N\O,"[-1, 0, 1]"
C20313,KEGG,"{u'e-': 72, u'H': 10, u'C': 5, u'O': 3, u'N': 1}","InChI=1/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H",0,"[10, 11, 12]","[4.64, 2.66]",CC(C)[C@H](NO)C(=O)[O-],"[-1, 0, 1]"
C20314,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 4, u'N': 1}","InChI=1/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H",0,"[10, 11]",[3.98],CC(C)[C@H](N(O)O)C(=O)[O-],"[-1, 0]"
C20315,KEGG,"{u'e-': 48, u'H': 9, u'C': 4, u'O': 1, u'N': 1}","InChI=1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3-",1,"[8, 9, 10]","[11.19, 3.4]",CC(C)/C=N\O,"[-1, 0, 1]"
C20320,KEGG,"{u'e-': 90, u'H': 14, u'C': 10, u'O': 2}","InChI=1/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3/t6?,10-",0,[14],[],CC1(C)C2CC(=O)[C@]1(C)C(=O)C2,[0]
C20321,KEGG,"{u'e-': 496, u'C': 31, u'H': 44, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1/f/h33-34,45-46,48,50H,32H2",1,"[43, 44, 45, 46, 47, 48, 49]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(=O)([O-])[O-])n2cnc3c(N)ncnc23)C1(C)C,"[-5, -4, -3, -2, -1, 0, 1]"
C20322,KEGG,"{u'e-': 92, u'H': 16, u'C': 10, u'O': 2}","InChI=1/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6?,7?,10-/m0/s1",0,[16],[],CC1(C)C2CC(O)[C@@]1(C)C(=O)C2,[0]
C20324,KEGG,"{u'e-': 100, u'H': 15, u'C': 10, u'O': 3}","InChI=1/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6?,7-/m0/s1/f/h12H",0,"[15, 16]",[4.64],CC1C(=O)C[C@@H](CC(=O)[O-])C1(C)C,"[-1, 0]"
C20325,KEGG,"{u'e-': 122, u'H': 24, u'C': 15, u'O': 1}","InChI=1/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1",0,[24],[],C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=C[C@H]12)C,[0]
C20326,KEGG,"{u'e-': 94, u'H': 18, u'C': 10, u'O': 2}","InChI=1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3",1,"[17, 18]",[13.99],CC1(C)OC2(C)CCC1CC2O,"[-1, 0]"
C20327,KEGG,"{u'e-': 94, u'H': 9, u'C': 10, u'O': 3}","InChI=1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/f/h12H",0,"[9, 10]",[3.47],[O-]C(=O)C(=O)CCc1ccccc1,"[-1, 0]"
C20328,KEGG,"{u'e-': 118, u'H': 15, u'C': 8, u'O': 6, u'N': 1}","InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1/f/h9H",3,"[12, 13, 14, 15]","[13.45, 12.81, 11.6]",CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C20329,KEGG,"{u'e-': 168, u'H': 32, u'C': 20, u'O': 2}","InChI=1/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1",2,"[30, 31, 32]","[13.86, 11.92]",CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C(O)O,"[-2, -1, 0]"
C20330,KEGG,"{u'e-': 102, u'H': 15, u'C': 6, u'O': 3, u'N': 4}","InChI=1/C6H14N4O3/c7-3(5(12)13)1-2-4(11)10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4?/m0/s1/f/h8,10,12H,9H2",3,"[12, 13, 14, 15, 16]","[13.83, 10.67, 8.82, 2.2]",NC(=[NH2+])NC(O)CC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C20331,KEGG,"{u'e-': 304, u'H': 56, u'C': 40, u'O': 1}","InChI=1/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+",0,[56],[],C/C(=C\C=C\C(=C\C1OC1/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C)/C=C/C1=C(C)CCCC1(C)C,[0]
C20332,KEGG,"{u'e-': 314, u'H': 58, u'C': 40, u'O': 2}","InChI=1/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+",1,"[57, 58]",[13.46],C/C(=C\C=C\C(=C\C(O)C(O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C)/C=C/C1=C(C)CCCC1(C)C,"[-1, 0]"
C20333,KEGG,"{u'e-': 200, u'H': 19, u'C': 14, u'O': 10, u'N': 2}","InChI=1/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/t9-,14?/m0/s1/f/h15,19,21,23H",2,"[17, 18, 19, 20, 21, 22]","[13.47, 8.41, 5.23, 3.77, 3.1]",CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C20345,KEGG,"{u'e-': 88, u'H': 9, u'C': 5, u'O': 4, u'P': 1}","InChI=1/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/f/h6-7H",0,"[9, 10, 11]","[6.74, 1.72]",CC(=C)CCOP(=O)([O-])[O-],"[-2, -1, 0]"
C20350,KEGG,"{u'e-': 174, u'H': 28, u'C': 12, u'O': 7, u'N': 3}","InChI=1/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1",6,"[22, 23, 24, 25, 26, 27, 28]","[13.4, 12.86, 12.15, 9.41, 8.7, 7.43]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3]"
C20351,KEGG,"{u'e-': 172, u'H': 24, u'C': 12, u'O': 8, u'N': 2}","InChI=1/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1",5,"[19, 20, 21, 22, 23, 24]","[13.35, 12.82, 12.13, 9.09, 7.25]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C20352,KEGG,"{u'e-': 540, u'H': 89, u'C': 55, u'O': 11, u'P': 2}","InChI=1/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1/f/h58-59,61H",2,"[87, 88, 89, 90, 91, 92]","[13.91, 12.28, 6.25, 1.74, 1.06]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-5, -4, -3, -2, -1, 0]"
C20353,KEGG,"{u'e-': 174, u'H': 26, u'C': 12, u'O': 8, u'N': 2}","InChI=1/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1",5,"[21, 22, 23, 24, 25, 26]","[13.37, 12.84, 12.14, 9.29, 7.45]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1, 2]"
C20354,KEGG,"{u'e-': 174, u'H': 22, u'C': 12, u'O': 10}","InChI=1/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1",5,"[17, 18, 19, 20, 21, 22]","[13.7, 13.24, 12.8, 12.18, 11.26]",C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20357,KEGG,"{u'e-': 330, u'C': 19, u'H': 28, u'O': 16, u'N': 4, u'P': 2}","InChI=1/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1/f/h20-22,31,33H",5,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.68, 13.12, 12.64, 12.12, 9.7, 3.18, 1.74]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1NC(=O)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20359,KEGG,"{u'e-': 322, u'C': 17, u'H': 24, u'O': 17, u'N': 4, u'P': 2}","InChI=1/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1/f/h19-20,27,30,32H",4,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.0, 12.33, 9.74, 8.65, 3.49, 2.85, 1.71]",CC(=O)N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20361,KEGG,"{u'e-': 96, u'H': 15, u'C': 10, u'O': 1, u'N': 2}","InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3",1,"[14, 15, 16]","[10.28, 3.81]",C[NH2+]CCCC(=O)c1cnccc1,"[0, 1, 2]"
C20366,KEGG,"{u'e-': 86, u'H': 3, u'C': 7, u'O': 5}","InChI=1/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/b4-3-/f/h10H",0,"[3, 4]",[2.63],[O-]C(=O)C(=O)C=C1OC(=O)C=C1,"[-1, 0]"
C20367,KEGG,"{u'e-': 110, u'H': 3, u'C': 7, u'O': 7, u'N': 1}","InChI=1/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1+,4-3+/f/h10,12H",0,"[3, 4, 5]","[3.58, 2.28]",[O-]C(=O)C=CC(=CC(=O)C(=O)[O-])N(=O)=O,"[-2, -1, 0]"
C20368,KEGG,"{u'e-': 500, u'H': 90, u'C': 55, u'O': 8, u'P': 1}","InChI=1/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1/f/h59H",2,"[88, 89, 90, 91]","[13.83, 12.28, 1.58]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C20369,KEGG,"{u'e-': 498, u'H': 88, u'C': 55, u'O': 8, u'P': 1}","InChI=1/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1/f/h59H",1,"[87, 88, 89]","[11.19, 1.53]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)C1=O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C20370,KEGG,"{u'e-': 500, u'H': 90, u'C': 55, u'O': 8, u'P': 1}","InChI=1/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1/f/h59H",2,"[88, 89, 90, 91]","[13.83, 12.28, 1.58]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-3, -2, -1, 0]"
C20371,KEGG,"{u'e-': 106, u'H': 16, u'C': 10, u'O': 3, u'N': 1}","InChI=1/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6?,7?,9-/m1/s1",2,"[14, 15, 16]","[11.02, 7.98]",COC(=O)[C@@H]1C2CCC(CC1=O)[NH+]2C,"[-1, 0, 1]"
C20379,KEGG,"{u'e-': 136, u'H': 19, u'C': 16, u'O': 1, u'N': 2}","InChI=1/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1",1,"[18, 19]",[10.24],C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1C=C(C)C=O)c23,"[0, 1]"
C20380,KEGG,"{u'e-': 170, u'H': 19, u'C': 17, u'O': 6}","InChI=1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/f/h18H",1,"[18, 19, 20]","[9.76, 3.57]",COc1c(C/C=C(\C)/CCC(=O)[O-])c(O)c2C(=O)OCc2c1C,"[-2, -1, 0]"
C20381,KEGG,"{u'e-': 130, u'H': 8, u'C': 10, u'O': 6, u'N': 2}","InChI=1/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18)/f/h15-18H",4,"[4, 5, 6, 7, 8]","[13.24, 12.41, 9.54, 8.93]",OC1C=C(C(=O)NC1=O)C1=CC(O)C(=O)NC1=O,"[-4, -3, -2, -1, 0]"
C20382,KEGG,"{u'e-': 44, u'H': 4, u'C': 3, u'O': 1, u'N': 2}","InChI=1/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)/f/h4-5H",1,"[3, 4]",[10.67],O=c1[nH]cc[nH]1,"[-1, 0]"
C20383,KEGG,"{u'e-': 262, u'H': 27, u'C': 23, u'O': 12}","InChI=1/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1/f/h29H",3,"[24, 25, 26, 27, 28]","[13.24, 12.21, 9.76, 3.26]",COc1c(C/C=C(\C)/CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])c(O)c2C(=O)OCc2c1C,"[-4, -3, -2, -1, 0]"
C20386,KEGG,"{u'e-': 138, u'C': 10, u'H': 15, u'O': 4, u'N': 2, u'S': 1}","InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1/f/h11-13H",1,"[14, 15, 16]","[13.14, 3.98]",[O-]C(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1=O,"[-2, -1, 0]"
C20390,KEGG,"{u'e-': 578, u'C': 58, u'H': 95, u'O': 12, u'N': 1, u'P': 2}","InChI=1/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1/f/h59,64,66H",2,"[93, 94, 95, 96, 97]","[13.0, 12.24, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-4, -3, -2, -1, 0]"
C20394,KEGG,"{u'e-': 462, u'C': 28, u'H': 36, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2",1,"[35, 36, 37, 38, 39, 40, 41]","[10.0, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20395,KEGG,"{u'e-': 320, u'C': 17, u'H': 20, u'O': 18, u'N': 3, u'P': 2}","InChI=1/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1/f/h18-19,27,30,32H",4,"[16, 17, 18, 19, 20, 21, 22, 23]","[12.99, 12.33, 11.5, 9.69, 3.57, 2.92, 1.72]",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@@H]([C@@H](O)C1=O)C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20396,KEGG,"{u'e-': 50, u'H': 4, u'C': 1, u'O': 3, u'P': 1}","InChI=1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H",1,"[3, 4, 5]","[8.34, 1.87]",CP(=O)(O)[O-],"[-2, -1, 0]"
C20397,KEGG,"{u'e-': 148, u'H': 17, u'C': 15, u'O': 5}","InChI=1/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1/f/h16H",0,"[17, 18]",[4.27],CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(=O)[O-],"[-1, 0]"
C20398,KEGG,"{u'e-': 140, u'H': 17, u'C': 15, u'O': 4}","InChI=1/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/t9-,11+,15-/m1/s1/f/h16H",0,"[17, 18]",[4.47],CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C(=O)[O-],"[-1, 0]"
C20399,KEGG,"{u'e-': 142, u'H': 19, u'C': 15, u'O': 4}","InChI=1/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8-,9-,11+,15-/m1/s1/f/h16H",0,"[19, 20]",[4.51],C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C(=O)[O-],"[-1, 0]"
C20400,KEGG,"{u'e-': 134, u'H': 19, u'C': 15, u'O': 3}","InChI=1/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15?/m1/s1/f/h17H",0,"[19, 20]",[4.66],C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C(=O)[O-],"[-1, 0]"
C20402,KEGG,"{u'e-': 142, u'H': 19, u'C': 15, u'O': 4}","InChI=1/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1/f/h17H",0,"[19, 20]",[4.52],C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C(=O)[O-],"[-1, 0]"
C20403,KEGG,"{u'e-': 136, u'H': 21, u'C': 15, u'O': 3}","InChI=1/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15?/m1/s1/f/h17H",0,"[21, 22]",[4.77],C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C(=O)[O-],"[-1, 0]"
C20404,KEGG,"{u'e-': 128, u'H': 21, u'C': 15, u'O': 2}","InChI=1/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15?/m1/s1/f/h16H",0,"[21, 22]",[4.94],C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C(=O)[O-],"[-1, 0]"
C20406,KEGG,"{u'e-': 196, u'H': 31, u'C': 22, u'O': 4}","InChI=1/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+/f/h25H",2,"[29, 30, 31, 32]","[13.07, 9.7, 2.92]",CCCCCc1cc(O)c(C/C=C(\C)/CCC=C(C)C)c(O)c1C(=O)[O-],"[-3, -2, -1, 0]"
C20408,KEGG,"{u'e-': 130, u'H': 21, u'C': 16, u'N': 2}","InChI=1/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1",1,"[20, 21]",[9.01],C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1,"[0, 1]"
C20409,KEGG,"{u'e-': 128, u'H': 19, u'C': 16, u'N': 2}","InChI=1/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1",0,[19],[],CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](=C1)C,[1]
C20410,KEGG,"{u'e-': 154, u'H': 22, u'C': 17, u'O': 2, u'N': 2}","InChI=1/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1/f/h20H",1,"[21, 22, 23]","[10.64, 1.94]",C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)[O-],"[-1, 0, 1]"
C20411,KEGG,"{u'e-': 238, u'H': 52, u'C': 31}","InChI=1/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+",0,[52],[],CC(CC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C(=C)C,[0]
C20412,KEGG,"{u'e-': 246, u'H': 54, u'C': 32}","InChI=1/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+",0,[54],[],CC(CC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC(C)C(=C)C)/C)/C)C(=C)C,[0]
C20413,KEGG,{},"InChI=1/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,49-50,52,54H,34H2",2,"[-2, -1, 0, 1, 2, 3, 4, 5]","[11.76, 8.24, 5.9, 4.0, 3.19, 1.9, 0.82]",,"[-2, -1, 0, 1, 2, 3, 4, 5]"
C20414,KEGG,"{u'e-': 84, u'H': 5, u'C': 9, u'O': 3}","InChI=1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H",0,"[5, 6]",[5.3],[O-]c1cc(=O)oc2ccccc12,"[-1, 0]"
C20415,KEGG,"{u'e-': 308, u'C': 18, u'H': 27, u'O': 15, u'N': 3, u'P': 2}","InChI=1/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1/f/h19-20,28,30H",4,"[23, 24, 25, 26, 27, 28, 29]","[13.89, 13.16, 12.26, 9.96, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20416,KEGG,"{u'e-': 656, u'C': 64, u'H': 105, u'O': 16, u'N': 1, u'P': 2}","InChI=1/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1/f/h65,72,74H",4,"[101, 102, 103, 104, 105, 106, 107]","[13.49, 12.99, 12.45, 11.93, 3.17, 1.73]",C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)[C@@H]2NC(=O)C)[C@H](O)[C@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C20417,KEGG,"{u'e-': 120, u'H': 15, u'C': 12, u'O': 4}","InChI=1/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/f/h15H",2,"[13, 14, 15, 16]","[13.49, 9.89, 2.95]",CCCCCc1cc(O)cc(O)c1C(=O)[O-],"[-3, -2, -1, 0]"
C20418,KEGG,"{u'e-': 178, u'H': 21, u'C': 13, u'O': 8, u'N': 2}","InChI=1/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8+,9-,10-,11+,13+/m1/s1/f/h14-15,20H",3,"[18, 19, 20, 21, 22]","[13.38, 12.88, 11.11, 3.16]",C[C@@H](O)[C@@H](NC(=O)C)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)C)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C20419,KEGG,"{u'e-': 336, u'C': 22, u'H': 32, u'O': 15, u'N': 5, u'P': 1}","InChI=1/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1/f/h24-25,34,37H,23H2",4,"[28, 29, 30, 31, 32, 33, 34]","[13.94, 13.28, 12.85, 12.33, 3.06, 1.49]",C[C@@H](O)[C@@H](NC(=O)C)[C@@H]1O[C@](C[C@H](O)[C@H]1NC(=O)C)(OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C20420,KEGG,"{u'e-': 468, u'H': 89, u'C': 55, u'O': 4, u'P': 1}","InChI=1/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-/f/h56-57H",0,"[89, 90, 91]","[6.81, 1.79]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-2, -1, 0]"
C20421,KEGG,"{u'e-': 630, u'C': 65, u'H': 106, u'O': 11, u'N': 2, u'P': 2}","InChI=1/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1/f/h66-67,71,73H",3,"[103, 104, 105, 106, 107, 108]","[13.81, 13.05, 12.38, 3.17, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O)[C@@H]1NC(=O)C,"[-5, -4, -3, -2, -1, 0]"
C20422,KEGG,"{u'e-': 240, u'H': 12, u'C': 6, u'O': 16, u'P': 4}","InChI=1/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1/f/h9,11-12,14,16H",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[13.91, 12.28, 7.42, 3.3, 2.55, 1.43, 0.75]",CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])[C@@H](O)[C@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20423,KEGG,"{u'e-': 160, u'H': 11, u'C': 6, u'O': 10, u'P': 2}","InChI=1/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1/f/h9,11-12H",2,"[9, 10, 11, 12, 13, 14]","[13.91, 12.28, 6.25, 1.57, 0.96]",CP(=O)([O-])O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20424,KEGG,"{u'e-': 132, u'H': 18, u'C': 10, u'O': 5, u'N': 2}","InChI=1/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1/f/h11-12H",3,"[15, 16, 17, 18]","[13.52, 13.05, 11.66]",C[C@H]1O[C@H](O)[C@@H](NC(=O)C)[C@@H](O)[C@@H]1NC(=O)C,"[-3, -2, -1, 0]"
C20427,KEGG,"{u'e-': 738, u'C': 73, u'H': 119, u'O': 16, u'N': 3, u'P': 2}","InChI=1/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1/f/h74-76,83,85H",4,"[115, 116, 117, 118, 119, 120, 121]","[13.29, 12.85, 12.44, 12.0, 3.17, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@H](NC(=O)C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)C)[C@@H]1NC(=O)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20432,KEGG,"{u'e-': 230, u'H': 50, u'C': 30}","InChI=1/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30?/m1/s1",0,[50],[],C[C@H](CC/C=C(\C)/CCC=C(C)C)/C=C/C(C)(CC/C=C(\C)/CCC=C(C)C)C=C,[0]
C20433,KEGG,"{u'e-': 238, u'H': 52, u'C': 31}","InChI=1/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31?/m1/s1",0,[52],[],C[C@H](CC/C=C(\C)/CCC(C)C(=C)C)/C=C/C(C)(CC/C=C(\C)/CCC=C(C)C)C=C,[0]
C20434,KEGG,"{u'e-': 238, u'H': 52, u'C': 31}","InChI=1/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31?/m1/s1",0,[52],[],C[C@H](CC/C=C(\C)/CCC=C(C)C)/C=C/C(C)(CC/C=C(\C)/CCC(C)C(=C)C)C=C,[0]
C20435,KEGG,"{u'e-': 246, u'H': 54, u'C': 32}","InChI=1/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32?/m1/s1",0,[54],[],C[C@H](CC/C=C(\C)/CCC(C)C(=C)C)/C=C/C(C)(CC/C=C(\C)/CCC(C)C(=C)C)C=C,[0]
C20436,KEGG,"{u'e-': 160, u'H': 23, u'C': 18, u'O': 2, u'N': 2}","InChI=1/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15-,17-,18+/m1/s1",1,"[22, 23]",[8.5],C[C@@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc([C@H]2[C@H]1OC(=O)C)c34,"[0, 1]"
C20437,KEGG,"{u'e-': 138, u'H': 21, u'C': 16, u'O': 1, u'N': 2}","InChI=1/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13-,15-,16+/m1/s1",1,"[20, 21]",[8.46],C[C@@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc([C@H]2[C@H]1O)c34,"[0, 1]"
C20438,KEGG,"{u'e-': 198, u'H': 31, u'C': 23, u'O': 2, u'N': 2}","InChI=1/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18-,20-,21+/m1/s1",1,"[30, 31]",[8.39],C[C@@H]1C[NH+](C)[C@@H]2Cc3c([nH]c4cccc([C@H]2[C@H]1OC(=O)C)c34)C(C)(C)C=C,"[0, 1]"
C20440,KEGG,"{u'e-': 150, u'H': 7, u'C': 5, u'O': 10, u'P': 2}","InChI=1/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1/f/h7-8,10H",1,"[6, 7, 8, 9, 10]","[12.98, 6.25, 1.69, 1.04]",O[C@@H]1[C@@H](COP(=O)([O-])[O-])O[C@@H]2OP(=O)([O-])O[C@H]12,"[-4, -3, -2, -1, 0]"
C20441,KEGG,"{u'e-': 52, u'H': 6, u'C': 5, u'O': 2}","InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",1,"[5, 6]",[13.75],OCc1ccco1,"[-1, 0]"
C20443,KEGG,"{u'e-': 68, u'H': 8, u'C': 6, u'O': 3}","InChI=1/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2",1,"[7, 8]",[13.42],OCc1ccc(CO)o1,"[-1, 0]"
C20444,KEGG,{},"InChI=1/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2/t7-,17+/m0/s1",2,"[-2, -1, 0]","[8.76, 8.11]",,"[-2, -1, 0]"
C20445,KEGG,{},"InChI=1/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1",1,"[-1, 0]",[8.38],,"[-1, 0]"
C20447,KEGG,"{u'e-': 466, u'C': 26, u'H': 35, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20+,24-/m1/s1/f/h28-29,36,42-43,45,47H,27H2",0,"[35, 36, 37, 38, 39, 40, 41]","[5.9, 4.26, 3.73, 3.12, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20448,KEGG,"{u'e-': 74, u'H': 5, u'C': 6, u'O': 4}","InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/f/h8H",1,"[4, 5, 6]","[13.82, 6.42]",OCc1ccc(o1)C(=O)[O-],"[-2, -1, 0]"
C20449,KEGG,"{u'e-': 72, u'H': 3, u'C': 6, u'O': 4}","InChI=1/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/f/h8H",0,"[3, 4]",[4.57],[O-]C(=O)c1ccc(o1)C=O,"[-1, 0]"
C20450,KEGG,"{u'e-': 80, u'H': 2, u'C': 6, u'O': 5}","InChI=1/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/f/h7,9H",1,"[1, 2]",[11.11],[O-]C(=O)c1ccc(o1)C(=O)[O-],"[-3, -2]"
C20452,KEGG,{},"InChI=1/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3",3,"[-3, -2, -1, 0, 1]","[8.95, 8.33, 7.33, 6.72]",,"[-3, -2, -1, 0, 1]"
C20453,KEGG,{},"InChI=1/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3",4,"[-4, -3, -2, -1, 0]","[9.5, 8.88, 7.87, 7.27]",,"[-4, -3, -2, -1, 0]"
C20454,KEGG,"{u'e-': 192, u'H': 24, u'C': 20, u'O': 6}","InChI=1/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1",2,"[22, 23, 24]","[10.42, 9.75]",COc1c(O)ccc(C[C@@H]2CO[C@H]([C@@H]2CO)c2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C20455,KEGG,"{u'e-': 190, u'H': 22, u'C': 20, u'O': 6}","InChI=1/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1",2,"[20, 21, 22]","[10.21, 9.61]",COc1c(O)ccc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O)cc1,"[-2, -1, 0]"
C20456,KEGG,"{u'e-': 194, u'H': 26, u'C': 20, u'O': 6}","InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1",2,"[24, 25, 26]","[10.57, 9.96]",COc1c(O)ccc(C[C@H](CO)[C@@H](CO)Cc2cc(OC)c(O)cc2)c1,"[-2, -1, 0]"
C20457,KEGG,"{u'e-': 126, u'H': 17, u'C': 16, u'N': 2}","InChI=1/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1",0,[17],[],CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](=C1)C,[1]
C20462,KEGG,"{u'e-': 100, u'H': 8, u'C': 10, u'O': 4}","InChI=1/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3",1,"[7, 8, 9]","[8.2, 6.59]",Cc1cc(O)c2c(=O)cc(O)cc2o1,"[-1, 0, 1]"
C20463,KEGG,"{u'e-': 124, u'H': 12, u'C': 10, u'O': 3, u'N': 4}","InChI=1/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1",1,"[11, 12, 13]","[13.89, 2.07]",OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12,"[-1, 0, 1]"
C20464,KEGG,"{u'e-': 72, u'H': 10, u'C': 9, u'O': 1}","InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+",1,"[9, 10]",[9.54],C/C=C/c1ccc(O)cc1,"[-1, 0]"
C20465,KEGG,"{u'e-': 102, u'H': 12, u'C': 11, u'O': 3}","InChI=1/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+",1,"[11, 12]",[9.51],CC(=O)OC/C=C/c1ccc(O)cc1,"[-1, 0]"
C20466,KEGG,"{u'e-': 440, u'C': 46, u'H': 77, u'O': 8, u'N': 1, u'P': 1}","InChI=1/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1/f/h48,50H",1,"[76, 77, 78, 79]","[9.38, 2.16, 1.44]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C,"[-2, -1, 0, 1]"
C20468,KEGG,"{u'e-': 304, u'H': 28, u'C': 26, u'O': 15}","InChI=1/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1/fC26H29O15/h28-31H/q+1",6,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.75, 12.84, 12.23, 11.51, 8.14, 7.46, 6.39]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20469,KEGG,"{u'e-': 320, u'H': 30, u'C': 27, u'O': 16}","InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1",6,"[24, 25, 26, 27, 28, 29, 30, 31]","[13.94, 13.25, 12.67, 12.25, 11.79, 8.83, 3.01]",OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20470,KEGG,"{u'e-': 174, u'H': 18, u'C': 14, u'O': 9}","InChI=1/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1",3,"[15, 16, 17, 18]","[13.19, 12.2, 8.96]",COc1c(O)ccc(c1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C20475,KEGG,"{u'e-': 276, u'H': 58, u'C': 35, u'O': 1}","InChI=1/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1",0,[58],[],C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(=CC1)C,[0]
C20476,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1",0,[24],[],CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1,[0]
C20477,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1",0,[24],[],C[C@@H]1CC[C@@]2(C)C(=C[C@]3(C)CCC[C@]123)C,[0]
C20478,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1",0,[24],[],C/C/1=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1,[0]
C20479,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1",0,[26],[],CC(=CCC[C@](C)(O)[C@@H]1CCC(=CC1)C)C,[0]
C20480,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1",0,[24],[],C[C@@H]1CC[C@@H](C=C(C)C)C2=C(C)CC[C@H]12,[0]
C20481,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1",0,[34],[],C/C(=C/C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)/C=C,[0]
C20482,KEGG,"{u'e-': 356, u'C': 21, u'H': 29, u'O': 15, u'N': 7, u'P': 2}","InChI=1/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h35,37H,22-23H2",2,"[27, 28, 29, 30, 31, 32]","[12.91, 12.28, 4.01, 3.19, 1.85]",NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@H](O)CC1,"[-4, -3, -2, -1, 0, 1]"
C20483,KEGG,"{u'e-': 396, u'C': 21, u'H': 28, u'O': 18, u'N': 7, u'P': 3}","InChI=1/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34-35,37,39H,22-23H2",1,"[27, 28, 29, 30, 31, 32, 33]","[12.75, 5.73, 4.0, 3.19, 1.88, 0.66]",NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)[C@H](O)CC1,"[-5, -4, -3, -2, -1, 0, 1]"
C20484,KEGG,"{u'e-': 296, u'H': 56, u'C': 40}","InChI=1/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",0,[56],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C,[0]
C20485,KEGG,"{u'e-': 84, u'H': 4, u'C': 5, u'O': 6}","InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m0/s1/f/h8,10H",0,"[4, 5, 6]","[3.33, 2.45]",O[C@@H](CC(=O)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C20486,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1",0,[24],[],C[C@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1,[0]
C20487,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1/f/h11H",1,"[10, 11, 12]","[9.65, 4.03]",[NH3+][C@H](CC(=O)[O-])c1ccccc1,"[-1, 0, 1]"
C20488,KEGG,"{u'e-': 88, u'H': 11, u'C': 9, u'O': 2, u'N': 1}","InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H",1,"[10, 11, 12]","[9.65, 4.03]",[NH3+][C@@H](CC(=O)[O-])c1ccccc1,"[-1, 0, 1]"
C20489,KEGG,"{u'e-': 296, u'H': 28, u'C': 26, u'O': 14}","InChI=1/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1/fC26H29O14/h28-30H/q+1",5,"[23, 24, 25, 26, 27, 28, 29]","[13.41, 12.75, 12.12, 8.45, 7.54, 6.4]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20490,KEGG,"{u'e-': 304, u'H': 28, u'C': 26, u'O': 15}","InChI=1/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1/fC26H29O15/h28-31H/q+1",6,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.75, 12.84, 12.23, 11.51, 8.14, 7.46, 6.39]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20491,KEGG,"{u'e-': 312, u'H': 28, u'C': 26, u'O': 16}","InChI=1/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1/fC26H29O16/h28-31,33H/q+1",6,"[22, 23, 24, 25, 26, 27, 28, 29]","[13.35, 12.84, 12.17, 10.76, 7.88, 7.29, 6.37]",OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20492,KEGG,"{u'e-': 382, u'H': 38, u'C': 32, u'O': 19}","InChI=1/C32H38O19/c33-8-19-22(39)24(41)27(44)31(49-19)47-17-6-13(36)5-16-14(17)7-18(28(46-16)11-1-3-12(35)4-2-11)48-32-29(25(42)23(40)20(9-34)50-32)51-30-26(43)21(38)15(37)10-45-30/h1-7,15,19-27,29-34,37-44H,8-10H2,(H-,35,36)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1/fC32H39O19/h35-36H/q+1",5,"[33, 34, 35, 36, 37, 38, 39]","[13.56, 12.88, 12.4, 11.9, 8.37, 6.66]",OC[C@H]1O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20493,KEGG,"{u'e-': 390, u'H': 38, u'C': 32, u'O': 20}","InChI=1/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1/fC32H39O20/h35-37H/q+1",6,"[32, 33, 34, 35, 36, 37, 38, 39]","[13.69, 13.04, 12.5, 12.04, 11.45, 7.99, 6.65]",OC[C@H]1O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20494,KEGG,"{u'e-': 398, u'H': 38, u'C': 32, u'O': 21}","InChI=1/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1/t14-,18-,19-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/m1/s1/fC32H39O21/h35-37,39H/q+1",6,"[32, 33, 34, 35, 36, 37, 38, 39]","[13.37, 12.92, 12.45, 11.97, 10.76, 7.58, 6.61]",OC[C@H]1O[C@@H](Oc2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3cc([O-])c2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20495,KEGG,"{u'e-': 312, u'H': 30, u'C': 27, u'O': 15}","InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1",5,"[25, 26, 27, 28, 29, 30, 31]","[13.51, 13.01, 12.47, 11.94, 8.98, 3.08]",OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20496,KEGG,"{u'e-': 328, u'H': 30, u'C': 27, u'O': 17}","InChI=1/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O17/h30-33H/q+1",5,"[25, 26, 27, 28, 29, 30, 31]","[13.54, 12.6, 12.03, 10.77, 8.45, 2.94]",OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20497,KEGG,"{u'e-': 730, u'C': 71, u'H': 113, u'O': 18, u'N': 2, u'P': 2}","InChI=1/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1/f/h72-73,80,82,84H",3,"[110, 111, 112, 113, 114, 115, 116]","[13.08, 12.39, 11.87, 3.58, 2.96, 1.72]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2NC(=O)C)C(=O)[O-])[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20498,KEGG,"{u'e-': 830, u'C': 79, u'H': 126, u'O': 22, u'N': 3, u'P': 2}","InChI=1/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1/f/h80-82,91,93,95H",4,"[122, 123, 124, 125, 126, 127, 128, 129]","[13.21, 12.61, 12.2, 11.76, 3.62, 2.99, 1.72]",C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@@H]3CO)O[C@@H]2C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1NC(=O)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20499,KEGG,"{u'e-': 196, u'H': 19, u'C': 20, u'O': 7}","InChI=1/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1",4,"[15, 16, 17, 18, 19]","[9.57, 8.86, 7.85, 7.18]",CCCCC[C@H](O)c1c(O)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-5, -4, -3, -2, -1]"
C20500,KEGG,"{u'e-': 204, u'H': 19, u'C': 20, u'O': 8}","InChI=1/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1",4,"[15, 16, 17, 18, 19]","[9.57, 8.86, 7.85, 7.18]",C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-5, -4, -3, -2, -1]"
C20501,KEGG,"{u'e-': 204, u'H': 19, u'C': 20, u'O': 8}","InChI=1/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1",4,"[15, 16, 17, 18, 19]","[9.57, 8.86, 7.85, 7.18]",C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-5, -4, -3, -2, -1]"
C20502,KEGG,"{u'e-': 202, u'H': 17, u'C': 20, u'O': 8}","InChI=1/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1",4,"[13, 14, 15, 16, 17]","[9.57, 8.86, 7.85, 7.18]",CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-5, -4, -3, -2, -1]"
C20503,KEGG,"{u'e-': 200, u'H': 16, u'C': 20, u'O': 8}","InChI=1/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1",4,"[12, 13, 14, 15, 16]","[11.82, 9.02, 7.97, 7.21]",CC(=O)CC[C@@H]1[C@@H](O)Oc2c1c(O)c1C(=O)c3c(cc(O)cc3O)C(=O)c1c2,"[-4, -3, -2, -1, 0]"
C20504,KEGG,"{u'e-': 202, u'H': 17, u'C': 20, u'O': 8}","InChI=1/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1",3,"[14, 15, 16, 17, 18]","[9.24, 8.59, 7.54, 6.92]",CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3c(c(O)cc(O)c3)C(=O)c2c1O,"[-4, -3, -2, -1, 0]"
C20505,KEGG,"{u'e-': 208, u'H': 16, u'C': 20, u'O': 9}","InChI=1/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1",4,"[12, 13, 14, 15, 16]","[11.81, 9.02, 7.97, 7.21]",CC(=O)OCC[C@@H]1[C@@H](O)Oc2c1c(O)c1C(=O)c3c(cc(O)cc3O)C(=O)c1c2,"[-4, -3, -2, -1, 0]"
C20506,KEGG,"{u'e-': 210, u'H': 17, u'C': 20, u'O': 9}","InChI=1/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1",3,"[14, 15, 16, 17, 18]","[9.24, 8.59, 7.54, 6.92]",CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3c(c(O)cc(O)c3)C(=O)c2c1O,"[-4, -3, -2, -1, 0]"
C20507,KEGG,"{u'e-': 186, u'H': 14, u'C': 18, u'O': 8}","InChI=1/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1",4,"[10, 11, 12, 13, 14]","[11.8, 9.1, 8.34, 7.29]",OCC[C@@H]1[C@@H](O)Oc2c1c(O)c1C(=O)c3c(cc(O)cc3O)C(=O)c1c2,"[-4, -3, -2, -1, 0]"
C20508,KEGG,"{u'e-': 188, u'H': 15, u'C': 18, u'O': 8}","InChI=1/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1",4,"[11, 12, 13, 14, 15]","[9.52, 8.85, 7.88, 7.19]",OCC[C@H](CO)c1c(O)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-5, -4, -3, -2, -1]"
C20509,KEGG,"{u'e-': 258, u'H': 38, u'C': 18, u'O': 11, u'N': 4}","InChI=1/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1",8,"[30, 31, 32, 33, 34, 35, 36, 37, 38]","[13.98, 13.23, 12.68, 12.01, 9.38, 8.85, 8.35, 7.35]",[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C20510,KEGG,"{u'e-': 252, u'H': 48, u'C': 30, u'O': 3}","InChI=1/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1",0,[48],[],CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C,[0]
C20511,KEGG,"{u'e-': 250, u'H': 46, u'C': 30, u'O': 3}","InChI=1/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1",0,[46],[],C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O,[0]
C20512,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 2, u'N': 3}","InChI=1/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1/f/h23H",1,"[24, 25]",[11.51],CC(=CCc1c(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc2[nH]1)C,"[-1, 0]"
C20513,KEGG,"{u'e-': 196, u'H': 25, u'C': 21, u'O': 3, u'N': 3}","InChI=1/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/t18-,19-/m0/s1/f/h23H",2,"[23, 24, 25]","[11.51, 9.51]",CC(=CCc1c(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(O)cc2[nH]1)C,"[-2, -1, 0]"
C20516,KEGG,"{u'e-': 172, u'H': 18, u'C': 18, u'O': 4, u'N': 2}","InChI=1/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1/f/h19-20H",4,"[14, 15, 16, 17, 18]","[12.24, 11.19, 9.79, 9.19]",Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1,"[-4, -3, -2, -1, 0]"
C20517,KEGG,"{u'e-': 170, u'H': 16, u'C': 18, u'O': 4, u'N': 2}","InChI=1/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/t13-,14-/m0/s1/f/h19-20H",4,"[12, 13, 14, 15, 16]","[12.2, 11.15, 9.54, 8.69]",Oc1c2cc(C[C@@H]3NC(=O)[C@H](Cc4cc2c(O)cc4)NC3=O)cc1,"[-4, -3, -2, -1, 0]"
C20518,KEGG,"{u'e-': 410, u'H': 87, u'C': 43, u'O': 6, u'P': 1}","InChI=1/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1/f/h44-45H",0,"[87, 88, 89]","[6.27, 1.25]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,"[-2, -1, 0]"
C20519,KEGG,"{u'e-': 140, u'H': 20, u'C': 15, u'O': 2, u'N': 2}","InChI=1/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1/f/h16-17H",2,"[18, 19, 20]","[12.29, 11.2]",CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O,"[-2, -1, 0]"
C20520,KEGG,"{u'e-': 136, u'H': 16, u'C': 15, u'O': 2, u'N': 2}","InChI=1/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-/f/h16-17H",2,"[14, 15, 16]","[9.95, 7.02]",CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,"[-2, -1, 0]"
C20521,KEGG,"{u'e-': 138, u'H': 18, u'C': 15, u'O': 2, u'N': 2}","InChI=1/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1/f/h16-17H",1,"[17, 18]",[11.51],CC(C)C[C@@H]1NC(=O)/C(=C/c2ccccc2)/NC1=O,"[-1, 0]"
C20525,KEGG,"{u'e-': 214, u'H': 39, u'C': 28, u'N': 1}","InChI=1/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+",0,[39],[],CC(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1c[nH]c2ccccc12)/C)/C)/C)C,[0]
C20526,KEGG,"{u'e-': 222, u'H': 39, u'C': 28, u'O': 1, u'N': 1}","InChI=1/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1",0,[39],[],CC(=CCC[C@]1(C)O[C@H]1CC/C(=C/CC/C(=C/Cc1c[nH]c2ccccc12)/C)/C)C,[0]
C20527,KEGG,"{u'e-': 222, u'H': 39, u'C': 28, u'O': 1, u'N': 1}","InChI=1/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1",0,[39],[],CC(=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C)C,[0]
C20529,KEGG,"{u'e-': 230, u'H': 39, u'C': 28, u'O': 2, u'N': 1}","InChI=1/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1",0,[39],[],CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C,[0]
C20530,KEGG,"{u'e-': 230, u'H': 39, u'C': 28, u'O': 2, u'N': 1}","InChI=1/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1",0,[39],[],CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1,[0]
C20531,KEGG,"{u'e-': 226, u'H': 33, u'C': 27, u'O': 3, u'N': 1}","InChI=1/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1",0,[33],[],CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O,[0]
C20532,KEGG,"{u'e-': 320, u'H': 51, u'C': 37, u'O': 5, u'N': 1}","InChI=1/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1",2,"[49, 50, 51]","[13.37, 12.77]",CC(=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C)C,"[-2, -1, 0]"
C20534,KEGG,"{u'e-': 220, u'H': 35, u'C': 27, u'O': 2, u'N': 1}","InChI=1/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1",0,[35],[],CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1,[0]
C20535,KEGG,"{u'e-': 228, u'H': 35, u'C': 27, u'O': 3, u'N': 1}","InChI=1/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1",1,"[34, 35]",[13.6],CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@H]1O,"[-1, 0]"
C20536,KEGG,"{u'e-': 238, u'H': 39, u'C': 28, u'O': 3, u'N': 1}","InChI=1/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1",0,[39],[],CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1,[0]
C20542,KEGG,"{u'e-': 236, u'H': 35, u'C': 27, u'O': 4, u'N': 1}","InChI=1/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1",1,"[34, 35]",[13.0],CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)[C@@]32O[C@@H]3[C@@H]1O,"[-1, 0]"
C20543,KEGG,"{u'e-': 244, u'H': 35, u'C': 27, u'O': 5, u'N': 1}","InChI=1/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1",2,"[33, 34, 35]","[13.37, 12.77]",CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@@]32O[C@@H]3[C@@H]1O,"[-2, -1, 0]"
C20545,KEGG,"{u'e-': 282, u'H': 43, u'C': 32, u'O': 5, u'N': 1}","InChI=1/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1",2,"[41, 42, 43]","[13.41, 12.79]",CC(=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@@]32O[C@@H]3[C@@H]1O)C,"[-2, -1, 0]"
C20546,KEGG,"{u'e-': 280, u'H': 41, u'C': 32, u'O': 5, u'N': 1}","InChI=1/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1",1,"[40, 41]",[13.17],CC(=C[C@H]1O[C@H]2[C@H]3O[C@]43[C@H](CC[C@]3(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]43O)O[C@@H]2C(C)(C)O1)C,"[-1, 0]"
C20548,KEGG,"{u'e-': 334, u'H': 49, u'C': 37, u'O': 7, u'N': 1}","InChI=1/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1",2,"[47, 48, 49]","[13.35, 12.76]",CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@@]32O[C@@H]3[C@@H]1O,"[-2, -1, 0]"
C20550,KEGG,"{u'e-': 372, u'H': 57, u'C': 42, u'O': 7, u'N': 1}","InChI=1/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1",2,"[55, 56, 57]","[13.38, 12.78]",CC(=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@@]32O[C@@H]3[C@@H]1O)C,"[-2, -1, 0]"
C20551,KEGG,"{u'e-': 370, u'H': 55, u'C': 42, u'O': 7, u'N': 1}","InChI=1/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1",1,"[54, 55]",[13.15],CC(=C[C@H]1O[C@H]2[C@H]3O[C@]43[C@H](CC[C@]3(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)[C@@H]8[C@@H](Cc7c65)C(C)(C)OC8(C)C)CC[C@@]43O)O[C@@H]2C(C)(C)O1)C,"[-1, 0]"
C20552,KEGG,"{u'e-': 278, u'H': 39, u'C': 32, u'O': 5, u'N': 1}","InChI=1/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1",1,"[38, 39]",[13.08],CC(=C[C@H]1O[C@H]2[C@H]3O[C@]43C(=CC[C@]3(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]43O)O[C@@H]2C(C)(C)O1)C,"[-1, 0]"
C20553,KEGG,"{u'e-': 224, u'H': 31, u'C': 27, u'O': 3, u'N': 1}","InChI=1/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1",0,[31],[],CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3,[0]
C20554,KEGG,"{u'e-': 232, u'H': 31, u'C': 27, u'O': 4, u'N': 1}","InChI=1/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1",1,"[30, 31]",[13.62],CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3,"[-1, 0]"
C20555,KEGG,"{u'e-': 270, u'H': 39, u'C': 32, u'O': 4, u'N': 1}","InChI=1/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1",1,"[38, 39]",[13.62],CC(C)(C=C)c1c2c3c([nH]c2ccc1)[C@@]1(C)[C@H](C3)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]12C)OC4(C)C,"[-1, 0]"
C20559,KEGG,"{u'e-': 160, u'C': 11, u'H': 14, u'O': 7, u'N': 1, u'P': 1}","InChI=1/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/t8-,9-,10-,11+/m1/s1/f/h15-16H",1,"[13, 14, 15, 16, 17]","[12.77, 6.26, 4.2, 1.23]",Nc1ccc(cc1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C20560,KEGG,"{u'e-': 104, u'H': 24, u'C': 8, u'N': 5}","InChI=1/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/f/h10,13H,11H2",3,"[21, 22, 23, 24]","[12.25, 10.22, 8.01]",NC(=[NH2+])NCCCC[NH2+]CCC[NH3+],"[0, 1, 2, 3]"
C20561,KEGG,"{u'e-': 310, u'H': 49, u'C': 37, u'O': 4, u'N': 1}","InChI=1/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1",1,"[48, 49]",[13.56],CC(=CCc1c(CC=C(C)C)cc2c([nH]c3c2C[C@@H]2CC[C@@]4(O)C5=CC(=O)[C@H](O[C@H]5CC[C@]4(C)[C@@]32C)C(C)(C)O)c1)C,"[-1, 0]"
C20562,KEGG,"{u'e-': 252, u'C': 18, u'H': 21, u'O': 8, u'N': 6, u'P': 1}","InChI=1/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/t11-,13-,14-,15+/m1/s1/f/h21,24,28-29H,19H2",2,"[19, 20, 21, 22, 23, 24, 25]","[12.77, 7.64, 6.24, 3.16, 1.27, 0.23]",Nc1nc2c(N=C(CNc3ccc(cc3)[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)CN2)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2]"
C20563,KEGG,"{u'e-': 150, u'H': 17, u'C': 16, u'O': 2, u'N': 3}","InChI=1/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1/f/h18H",1,"[16, 17]",[11.36],O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12,"[-1, 0]"
C20564,KEGG,"{u'e-': 310, u'H': 41, u'C': 32, u'O': 7, u'N': 3}","InChI=1/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1",1,"[40, 41]",[10.13],COc1ccc2c(c1)n1[C@H](OOC(C)(C)C[C@@H]3N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](OCC=C(C)C)c2c13)C=C(C)C,"[-1, 0]"
C20565,KEGG,"{u'e-': 340, u'C': 20, u'H': 22, u'O': 12, u'N': 10, u'P': 2}","InChI=1/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h33,35H,21-22H2",0,"[22, 23, 24, 25, 26]","[4.23, 3.63, 2.12, 1.53]",Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)([O-])O[C@@H]5[C@@H](COP(=O)([O-])O[C@H]4[C@H]3O)O[C@H]([C@@H]5O)n3cnc4c(N)ncnc34)c2ncn1,"[-2, -1, 0, 1, 2]"
C20566,KEGG,"{u'e-': 174, u'C': 9, u'H': 12, u'O': 7, u'N': 5, u'P': 1}","InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1/f/h11,14,18-19H,10H2",2,"[10, 11, 12, 13, 14, 15]","[12.96, 7.64, 6.12, 1.18, 0.27]",Nc1nc2c(N=C(CN2)[C@H](O)[C@@H](CO)OP(=O)([O-])[O-])c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1]"
C20567,KEGG,"{u'e-': 164, u'C': 9, u'H': 11, u'O': 6, u'N': 5, u'P': 1}","InChI=1/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1/f/h11,14,17H,10H2",3,"[8, 9, 10, 11, 12, 13]","[13.84, 12.64, 7.62, 1.85, 0.33]",Nc1nc2c(N=C(CN2)[C@H](O)[C@H]2COP(=O)([O-])O2)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1]"
C20568,KEGG,"{u'e-': 150, u'H': 18, u'C': 10, u'O': 9}","InChI=1/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1",4,"[14, 15, 16, 17, 18]","[13.84, 13.07, 12.26, 11.28]",OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1, 0]"
C20569,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1",2,"[8, 9, 10]","[12.9, 11.31]",OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C20574,KEGG,"{u'e-': 192, u'H': 15, u'C': 20, u'O': 7}","InChI=1/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12?,20-/m0/s1",3,"[12, 13, 14, 15]","[9.0, 7.84, 7.16]",C[C@]12CCCC(O1)c1c(O2)cc2C(=O)c3c(c(O)cc([O-])c3)C(=O)c2c1O,"[-4, -3, -2, -1]"
C20575,KEGG,"{u'e-': 176, u'H': 12, u'C': 18, u'O': 7}","InChI=1/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/t7-,18+/m0/s1",3,"[9, 10, 11, 12]","[9.1, 8.34, 7.29]",Oc1cc2c(c(O)c1)C(=O)c1c(O)c3c(O[C@H]4OCC[C@@H]34)cc1C2=O,"[-3, -2, -1, 0]"
C20576,KEGG,"{u'e-': 124, u'H': 26, u'C': 15, u'O': 1}","InChI=1/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1",0,[26],[],CC(C)[C@H]1CC/C(=C/CC/C(=C/[C@@H]1O)/C)/C,[0]
C20577,KEGG,"{u'e-': 148, u'H': 18, u'C': 11, u'O': 8}","InChI=1/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1",3,"[15, 16, 17, 18]","[13.61, 12.69, 11.3]",OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C20578,KEGG,"{u'e-': 52, u'H': 6, u'C': 5, u'O': 2}",InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2,0,[6],[],C=C1CCOC1=O,[0]
C20579,KEGG,"{u'e-': 148, u'H': 16, u'C': 17, u'O': 2, u'N': 2}","InChI=1/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1/f/h18H",1,"[15, 16]",[12.01],CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O,"[-1, 0]"
C20581,KEGG,"{u'e-': 106, u'H': 7, u'C': 8, u'O': 6}","InChI=1/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/b5-4-/f/h9,11,13H",0,"[7, 8, 9, 10]","[5.78, 4.03, 2.41]",[O-]C(=O)CCC/C(=C/C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C20582,KEGG,"{u'e-': 114, u'H': 9, u'C': 9, u'O': 6}","InChI=1/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/b6-5-/f/h10,12,14H",0,"[9, 10, 11, 12]","[5.88, 4.13, 2.52]",[O-]C(=O)CCCC/C(=C/C(=O)[O-])/C(=O)[O-],"[-3, -2, -1, 0]"
C20583,KEGG,"{u'e-': 174, u'H': 9, u'C': 18, u'O': 7}","InChI=1/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/t7-,18+/m0/s1",3,"[6, 7, 8, 9]","[9.01, 7.94, 7.2]",Oc1cc([O-])cc2c1C(=O)c1c(O)c3c(O[C@H]4OC=C[C@@H]34)cc1C2=O,"[-4, -3, -2, -1]"
C20587,KEGG,"{u'e-': 236, u'H': 37, u'C': 28, u'O': 3, u'N': 1}","InChI=1/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1",0,[37],[],CC(C)(O)[C@@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1,[0]
C20589,KEGG,"{u'e-': 144, u'C': 6, u'H': 12, u'O': 9, u'N': 1, u'P': 1}","InChI=1/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/t2-,3-,4-,5-/m1/s1/f/h11,13-14H",3,"[9, 10, 11, 12, 13, 14, 15]","[13.93, 12.84, 8.32, 6.6, 2.01, 1.29]",[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20593,KEGG,"{u'e-': 236, u'H': 35, u'C': 27, u'O': 4, u'N': 1}","InChI=1/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3/t15-,20+,21-,23-,25+,26+,27+/m0/s1",2,"[33, 34, 35]","[13.9, 13.35]",CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=C[C@H]1O,"[-2, -1, 0]"
C20594,KEGG,"{u'e-': 358, u'H': 59, u'C': 42, u'O': 5, u'N': 1}","InChI=1/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1",2,"[57, 58, 59]","[13.41, 12.79]",CC(=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc(CC=C(C)C)c(CC=C(C)C)c54)CC[C@@]3(O)[C@@]32O[C@@H]3[C@@H]1O)C,"[-2, -1, 0]"
C20595,KEGG,"{u'e-': 356, u'H': 57, u'C': 42, u'O': 5, u'N': 1}","InChI=1/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1",1,"[56, 57]",[13.17],CC(=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@@H]6O[C@@H](OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C)C,"[-1, 0]"
C20602,KEGG,"{u'e-': 92, u'H': 13, u'C': 6, u'O': 2, u'N': 4}","InChI=1/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1/f/h8-11H",2,"[11, 12, 13, 14]","[11.98, 8.38, 2.19]",NC1=[NH+]C[C@@H](C[C@H]([NH3+])C(=O)[O-])N1,"[-1, 0, 1, 2]"
C20603,KEGG,"{u'e-': 100, u'H': 13, u'C': 6, u'O': 3, u'N': 4}","InChI=1/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/t2-,3-,4-/m0/s1/f/h8-10,12H",3,"[10, 11, 12, 13, 14]","[13.97, 11.34, 7.85, 1.98]",NC1=[NH+]C[C@H](N1)[C@H](O)[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C20604,KEGG,"{u'e-': 202, u'H': 25, u'C': 22, u'O': 3, u'N': 3}","InChI=1/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1",0,[25],[],COc1ccc2c([nH]c3c2C[C@@H]2N([C@H]3C=C(C)C)C(=O)[C@@H]3CCCN3C2=O)c1,[0]
C20605,KEGG,"{u'e-': 218, u'H': 25, u'C': 22, u'O': 5, u'N': 3}","InChI=1/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1",2,"[23, 24, 25]","[13.52, 10.13]",COc1ccc2c([nH]c3c2[C@H](O)[C@]2(O)N([C@H]3C=C(C)C)C(=O)[C@@H]3CCCN3C2=O)c1,"[-2, -1, 0]"
C20607,KEGG,"{u'e-': 204, u'H': 27, u'C': 22, u'O': 3, u'N': 3}","InChI=1/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1/f/h24H",1,"[26, 27]",[11.32],COc1ccc2c([nH]c(CC=C(C)C)c2C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c1,"[-1, 0]"
C20608,KEGG,"{u'e-': 56, u'H': 4, u'C': 3, u'O': 2, u'Cl': 1}","InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1/f/h5H",0,"[4, 5]",[3.42],C[C@H](Cl)C(=O)[O-],"[-1, 0]"
C20609,KEGG,"{u'e-': 54, u'H': 2, u'C': 3, u'O': 2, u'Cl': 1}","InChI=1/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/f/h5H",0,"[2, 3]",[3.03],[O-]C(=O)C(=C)Cl,"[-1, 0]"
C20612,KEGG,"{u'e-': 296, u'C': 16, u'H': 21, u'O': 14, u'N': 5, u'P': 2}","InChI=1/C16H23N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,7+,8-,10-,11-,14-,15-/m1/s1/f/h20,27,29H,17H2",4,"[17, 18, 19, 20, 21, 22, 23]","[13.83, 12.77, 12.19, 10.15, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O,"[-6, -5, -4, -3, -2, -1, 0]"
C20613,KEGG,"{u'e-': 298, u'C': 16, u'H': 23, u'O': 14, u'N': 5, u'P': 2}","InChI=1/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1/f/h20,27,29H,17H2",4,"[19, 20, 21, 22, 23, 24, 25]","[13.88, 13.24, 12.4, 10.16, 3.18, 1.73]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O,"[-6, -5, -4, -3, -2, -1, 0]"
C20614,KEGG,"{u'e-': 260, u'H': 38, u'C': 18, u'O': 12, u'N': 3}","InChI=1/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1",7,"[31, 32, 33, 34, 35, 36, 37, 38]","[13.53, 13.06, 12.63, 12.06, 9.45, 8.72, 7.57]",[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C20617,KEGG,"{u'e-': 702, u'C': 69, u'H': 113, u'O': 17, u'N': 1, u'P': 2}","InChI=1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1/f/h70,78,80H",4,"[109, 110, 111, 112, 113, 114, 115]","[13.46, 12.96, 12.42, 11.9, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20618,KEGG,"{u'e-': 702, u'C': 69, u'H': 113, u'O': 17, u'N': 1, u'P': 2}","InChI=1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1/f/h70,78,80H",4,"[109, 110, 111, 112, 113, 114, 115]","[13.55, 13.04, 12.45, 11.92, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20619,KEGG,"{u'e-': 702, u'C': 69, u'H': 113, u'O': 17, u'N': 1, u'P': 2}","InChI=1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1/f/h70,78,80H",4,"[109, 110, 111, 112, 113, 114, 115]","[13.46, 12.96, 12.42, 11.9, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20620,KEGG,"{u'e-': 616, u'C': 63, u'H': 103, u'O': 12, u'N': 1, u'P': 2}","InChI=1/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1/f/h64,69,71H",2,"[101, 102, 103, 104, 105]","[13.0, 12.24, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-4, -3, -2, -1, 0]"
C20621,KEGG,"{u'e-': 724, u'C': 71, u'H': 116, u'O': 17, u'N': 2, u'P': 2}","InChI=1/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1/f/h72-73,81,83H",4,"[112, 113, 114, 115, 116, 117, 118]","[13.34, 12.86, 12.39, 11.93, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)C)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20622,KEGG,"{u'e-': 810, u'C': 77, u'H': 126, u'O': 22, u'N': 2, u'P': 2}","InChI=1/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1/f/h78-79,90,92H",5,"[121, 122, 123, 124, 125, 126, 127, 128]","[13.49, 13.0, 12.54, 12.16, 11.72, 3.17, 1.73]",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(=O)C)[C@H]1NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20625,KEGG,"{u'e-': 888, u'C': 83, u'H': 136, u'O': 26, u'N': 2, u'P': 2}","InChI=1/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1/f/h84-85,98,100H",5,"[131, 132, 133, 134, 135, 136, 137, 138]","[13.76, 12.95, 12.49, 12.12, 11.69, 3.17, 1.73]",C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]3NC(=O)C)[C@@H]2NC(=O)C)[C@@H](O)[C@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20626,KEGG,"{u'e-': 974, u'C': 89, u'H': 146, u'O': 31, u'N': 2, u'P': 2}","InChI=1/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88?,89-/m0/s1/f/h90-91,107,109H",5,"[141, 142, 143, 144, 145, 146, 147, 148]","[13.65, 12.76, 12.36, 12.02, 11.6, 3.17, 1.73]",C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]4NC(=O)C)[C@@H]3NC(=O)C)O[C@H](CO)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20627,KEGG,"{u'e-': 568, u'C': 52, u'H': 99, u'O': 13, u'N': 3, u'P': 2}","InChI=1/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/t40?,41?,42?,43?,44?,45?,46-,47+,49+,50+,51+/m0/s1/f/h59,61H,53H2",1,"[98, 99, 100, 101]","[12.56, 3.27, 1.86]",CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C,"[-3, -2, -1, 0]"
C20628,KEGG,"{u'e-': 456, u'C': 46, u'H': 93, u'O': 8, u'N': 1, u'P': 1}","InChI=1/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/t38?,39?,40?,41?,42?,43?,44-,45-/m0/s1/f/h48,50H",1,"[92, 93, 94, 95]","[9.38, 2.16, 1.44]",CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C,"[-2, -1, 0, 1]"
C20629,KEGG,"{u'e-': 200, u'H': 18, u'C': 21, u'O': 6, u'N': 1}","InChI=1/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/f/h22H",2,"[16, 17, 18, 19]","[8.42, 7.77, 5.49]",CC(=CCc1c(O)ccc(c1)C(=O)Nc1c([O-])c2c(oc1=O)cc(O)cc2)C,"[-3, -2, -1, 0]"
C20630,KEGG,"{u'e-': 256, u'H': 33, u'C': 27, u'O': 5, u'N': 3}","InChI=1/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1",2,"[31, 32, 33]","[13.54, 10.13]",COc1ccc2c(c1)n(CC=C(C)C)c1c2[C@H](O)[C@]2(O)N([C@H]1C=C(C)C)C(=O)[C@@H]1CCCN1C2=O,"[-2, -1, 0]"
C20631,KEGG,"{u'e-': 78, u'H': 8, u'C': 4, u'O': 4, u'N': 2}","InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1/f/h9H,6H2",2,"[6, 7, 8, 9]","[12.63, 7.89, 1.76]",NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C20632,KEGG,"{u'e-': 178, u'H': 26, u'C': 20, u'O': 4}","InChI=1/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1",0,[26],[],COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C,[0]
C20633,KEGG,"{u'e-': 186, u'H': 26, u'C': 20, u'O': 5}","InChI=1/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18-,19+,20-/m1/s1",0,[26],[],COC(=O)[C@H]1[C@@H]2[C@@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C,[0]
C20634,KEGG,"{u'e-': 80, u'H': 9, u'C': 8, u'O': 2, u'N': 1}","InChI=1/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",0,"[9, 10]",[2.12],COC(=O)c1ccccc1N,"[0, 1]"
C20635,KEGG,"{u'e-': 100, u'H': 11, u'C': 11, u'O': 2, u'N': 1}","InChI=1/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3",0,[11],[],COC(=O)Cc1c[nH]c2ccccc12,[0]
C20636,KEGG,"{u'e-': 188, u'H': 25, u'C': 21, u'O': 2, u'N': 3}","InChI=1/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1/f/h23H",1,"[24, 25]",[11.51],CC(C)(C=C)c1c(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc2[nH]1,"[-1, 0]"
C20637,KEGG,"{u'e-': 178, u'H': 10, u'C': 16, u'O': 7, u'N': 2}","InChI=1/C16H12N2O7/c1-6-9(15(22)23)5-17-11(6)14(21)18-12-13(20)8-3-2-7(19)4-10(8)25-16(12)24/h2-5,17,19-20H,1H3,(H,18,21)(H,22,23)/f/h18,22H",1,"[9, 10, 11, 12]","[7.95, 5.58, 3.33]",Cc1c([nH]cc1C(=O)[O-])C(=O)Nc1c([O-])c2c(oc1=O)cc(O)cc2,"[-3, -2, -1, 0]"
C20638,KEGG,"{u'e-': 306, u'C': 16, u'H': 25, u'O': 14, u'N': 6, u'P': 2}","InChI=1/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1/f/h21,28,30H,18H2",5,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.81, 12.7, 12.11, 10.17, 8.84, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+],"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20639,KEGG,"{u'e-': 86, u'H': 9, u'C': 4, u'O': 4, u'N': 3}","InChI=1/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1/f/h7-8H,6H2",2,"[7, 8, 9, 10]","[11.73, 8.36, 1.82]",NC(=O)NOC[C@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C20640,KEGG,"{u'e-': 348, u'C': 20, u'H': 22, u'O': 13, u'N': 10, u'P': 2}","InChI=1/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1/f/h28,34,36H,21-22H2",3,"[19, 20, 21, 22, 23, 24, 25]","[13.14, 12.45, 10.16, 3.93, 2.12, 1.52]",Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4[C@@H](COP(=O)([O-])O[C@@H]2[C@@H]3O)O[C@H]([C@@H]4O)n2cnc3c(N)ncnc23)c(=O)[nH]1,"[-5, -4, -3, -2, -1, 0, 1]"
C20641,KEGG,"{u'e-': 256, u'C': 15, u'H': 19, u'O': 11, u'N': 6, u'P': 1}","InChI=1/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1/f/h20,25,28H,16H2",2,"[17, 18, 19, 20, 21, 22]","[13.15, 12.45, 4.03, 3.26, 0.68]",C[C@@H](O)[C@H](NC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C20642,KEGG,"{u'e-': 536, u'H': 97, u'C': 49, u'O': 14, u'P': 2}","InChI=1/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/t37?,38?,39?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1/f/h54-55,57H",3,"[94, 95, 96, 97, 98, 99, 100]","[13.75, 13.1, 12.46, 6.19, 1.92, 1.08]",CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C,"[-6, -5, -4, -3, -2, -1, 0]"
C20643,KEGG,"{u'e-': 132, u'H': 21, u'C': 16, u'O': 1, u'N': 1}","InChI=1/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)/f/h17H",1,"[20, 21, 22]","[11.39, 1.54]",CCCCCCCc1cc(=O)c2ccccc2[nH]1,"[-1, 0, 1]"
C20644,KEGG,"{u'e-': 150, u'C': 7, u'H': 12, u'O': 9, u'N': 1, u'P': 1}","InChI=1/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/t3-,4?,6?/m0/s1/f/h12,14-15H",2,"[10, 11, 12, 13, 14, 15]","[12.31, 8.65, 6.36, 1.88, 1.04]",[NH3+][C@@H](CC(O)C(O)C(=O)COP(=O)([O-])[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C20645,KEGG,"{u'e-': 72, u'H': 8, u'C': 8, u'O': 2}","InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",0,[8],[],COC(=O)c1ccccc1,[0]
C20646,KEGG,"{u'e-': 94, u'H': 9, u'C': 10, u'O': 3}","InChI=1/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m0/s1/f/h12H",0,"[9, 10]",[3.42],C[C@H](C(=O)C(=O)[O-])c1ccccc1,"[-1, 0]"
C20651,KEGG,"{u'e-': 86, u'H': 9, u'C': 4, u'O': 4, u'N': 3}","InChI=1/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1/f/h7-8H,6H2",2,"[7, 8, 9, 10]","[11.73, 8.36, 1.82]",NC(=O)NOC[C@@H]([NH3+])C(=O)[O-],"[-2, -1, 0, 1]"
C20653,KEGG,"{u'e-': 118, u'H': 10, u'C': 11, u'O': 5}","InChI=1/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m1/s1/f/h12,14H",1,"[9, 10, 11, 12]","[13.81, 5.56, 3.65]",O[C@@](CC(=O)[O-])(Cc1ccccc1)C(=O)[O-],"[-3, -2, -1, 0]"
C20654,KEGG,"{u'e-': 118, u'H': 10, u'C': 11, u'O': 5}","InChI=1/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/f/h13,15H",0,"[10, 11, 12]","[5.51, 3.71]",OC(C(Cc1ccccc1)C(=O)[O-])C(=O)[O-],"[-2, -1, 0]"
C20657,KEGG,"{u'e-': 50, u'H': 10, u'C': 4, u'O': 2}","InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+",0,[10],[],C[C@@H](O)[C@H](C)O,[0]
C20664,KEGG,"{u'e-': 166, u'H': 18, u'C': 10, u'O': 7, u'P': 2}","InChI=1/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7?,8-,10?/m1/s1/f/h11-12,14H",1,"[17, 18, 19, 20]","[7.42, 3.21, 1.77]",CC1(C)C2CCC1(C)[C@@H](C2)OP(=O)([O-])OP(=O)(O)[O-],"[-3, -2, -1, 0]"
C20668,KEGG,"{u'e-': 134, u'H': 9, u'C': 6, u'O': 9, u'P': 1}","InChI=1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/t2-,3-,5-,6?/m1/s1/f/h11-12H",3,"[6, 7, 8, 9, 10, 11]","[12.96, 11.97, 10.82, 6.24, 1.21]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)C(=O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20669,KEGG,"{u'e-': 74, u'C': 6, u'Cl': 1, u'H': 6, u'O': 1, u'N': 1}","InChI=1/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2",1,"[5, 6, 7]","[9.54, 3.57]",Nc1c(O)cc(Cl)cc1,"[-1, 0, 1]"
C20670,KEGG,"{u'e-': 90, u'C': 6, u'Cl': 1, u'H': 6, u'O': 3, u'N': 1}","InChI=1/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+/f/h10H",1,"[5, 6, 7]","[7.51, 2.45]",[NH3+]C(=CC=C(Cl)C=O)C(=O)[O-],"[-1, 0, 1]"
C20672,KEGG,"{u'e-': 328, u'C': 18, u'H': 26, u'O': 15, u'N': 6, u'P': 2}","InChI=1/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1/f/h21,23,31,33H,19H2",5,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.88, 13.22, 12.6, 12.06, 10.15, 3.18, 1.73]",C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)C,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20673,KEGG,"{u'e-': 100, u'H': 15, u'C': 9, u'O': 3, u'N': 1}","InChI=1/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1/f/h10H",1,"[14, 15]",[12.49],CC(C)CC(=O)N[C@H]1CCOC1=O,"[-1, 0]"
C20674,KEGG,"{u'e-': 156, u'H': 16, u'C': 11, u'O': 5, u'N': 5}","InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H16N5O5/h14H,12H2/q+1",3,"[13, 14, 15, 16]","[13.89, 12.45, 8.76]",Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2,"[-2, -1, 0, 1]"
C20677,KEGG,"{u'e-': 130, u'H': 13, u'C': 13, u'O': 4, u'N': 1}","InChI=1/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/b6-3+/t11-/m0/s1/f/h14H",2,"[11, 12, 13]","[12.86, 9.42]",Oc1ccc(C=CC(=O)N[C@H]2CCOC2=O)cc1,"[-2, -1, 0]"
C20680,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1/f/h11H",1,"[8, 9, 10]","[13.24, 2.91]",OC[C@H](O)[C@@H](O)CC(=O)C(=O)[O-],"[-2, -1, 0]"
C20681,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+",0,[34],[],CC(=CCC/C(=C/CC/C(=C/CCC(C)(O)C=C)/C)/C)C,[0]
C20682,KEGG,"{u'e-': 286, u'C': 16, u'H': 24, u'O': 15, u'N': 2, u'P': 2}","InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1/f/h17,25,27H",3,"[21, 22, 23, 24, 25, 26]","[13.59, 12.27, 9.96, 3.18, 1.73]",C[C@@H](O)[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20684,KEGG,"{u'e-': 202, u'C': 11, u'H': 14, u'O': 8, u'N': 6, u'P': 1}","InChI=1/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1/f/h21H,12-13H2",2,"[12, 13, 14, 15, 16]","[13.94, 12.46, 3.92, 0.69]",NC(=O)OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,"[-3, -2, -1, 0, 1]"
C20685,KEGG,"{u'e-': 120, u'H': 7, u'C': 9, u'O': 3, u'Cl': 2}","InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1/f/h12H",0,"[7, 8]",[2.95],C[C@@H](Oc1c(Cl)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C20686,KEGG,"{u'e-': 112, u'H': 10, u'C': 10, u'O': 3, u'Cl': 1}","InChI=1/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1/f/h12H",0,"[10, 11]",[3.47],C[C@H](Oc1c(C)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C20687,KEGG,"{u'e-': 120, u'H': 7, u'C': 9, u'O': 3, u'Cl': 2}","InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1/f/h12H",0,"[7, 8]",[2.95],C[C@H](Oc1c(Cl)cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C20689,KEGG,"{u'e-': 294, u'H': 33, u'C': 29, u'O': 10, u'N': 1}","InChI=1/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1/f/h36H",4,"[29, 30, 31, 32, 33, 34]","[13.53, 8.67, 8.13, 7.5, 2.89]",CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3c(cc2[C@H]1C(=O)[O-])C(=O)c1c(c(O)ccc1)C3=O,"[-4, -3, -2, -1, 0, 1]"
C20690,KEGG,"{u'e-': 416, u'H': 7, u'C': 6, u'O': 30, u'P': 8}","InChI=1/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m1/s1/f/h7-8,10-11,13-14,16-17,19-20,22-23,25,27H",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.44, 6.01, 5.64, 5.21, 1.38, 0.94, 0.58, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-13, -12, -11, -10, -9, -8, -7, -6, -5]"
C20692,KEGG,"{u'e-': 206, u'H': 36, u'C': 27, u'O': 1}","InChI=1/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-",0,[36],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C=CC=O,[0]
C20693,KEGG,"{u'e-': 164, u'H': 26, u'C': 19, u'O': 3}","InChI=1/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-",1,"[25, 26]",[13.05],C/C(=C/OC1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C,"[-1, 0]"
C20694,KEGG,"{u'e-': 74, u'H': 10, u'C': 8, u'O': 2}","InChI=1/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+",1,"[9, 10]",[8.67],CC(C=CC=O)C=CC=O,"[-1, 0]"
C20695,KEGG,"{u'e-': 206, u'H': 36, u'C': 27, u'O': 1}","InChI=1/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+",0,[36],[],C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=CC=O,[0]
C20696,KEGG,"{u'e-': 142, u'H': 26, u'C': 18, u'O': 1}","InChI=1/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+",0,[26],[],CC(=O)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C,[0]
C20697,KEGG,"{u'e-': 80, u'H': 10, u'C': 9, u'O': 2}","InChI=1/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+",0,[10],[],C/C(=C\C=CC=O)/C=CC=O,[0]
C20699,KEGG,"{u'e-': 282, u'H': 41, u'C': 19, u'O': 12, u'N': 5}","InChI=1/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1/f/h24H2",7,"[34, 35, 36, 37, 38, 39, 40, 41]","[13.36, 12.75, 12.11, 9.61, 9.09, 8.58, 7.56]",NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O,"[-3, -2, -1, 0, 1, 2, 3, 4]"
C20700,KEGG,"{u'e-': 122, u'H': 26, u'C': 16}","InChI=1/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+",0,[26],[],CC(=CCC/C(=C/CC/C(=C/C=C)/C)/C)C,[0]
C20701,KEGG,"{u'e-': 38, u'H': 6, u'C': 4, u'O': 1}","InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3",0,[6],[],CC(=O)C=C,[0]
C20702,KEGG,"{u'e-': 174, u'H': 33, u'C': 18, u'O': 4}","InChI=1/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m0/s1/f/h19H",1,"[32, 33, 34]","[11.71, 4.89]",CCCCCCCC[C@H](OO)/C=C/CCCCCCC(=O)[O-],"[-2, -1, 0]"
C20703,KEGG,"{u'e-': 172, u'H': 31, u'C': 18, u'O': 4}","InChI=1/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1/f/h19H",1,"[30, 31, 32]","[11.71, 4.89]",CCCCC/C=C\C[C@H](OO)/C=C/CCCCCCC(=O)[O-],"[-2, -1, 0]"
C20704,KEGG,"{u'e-': 170, u'H': 29, u'C': 18, u'O': 4}","InChI=1/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h3-4,8,11-12,15,17,21H,2,5-7,9-10,13-14,16H2,1H3,(H,19,20)/b4-3-,11-8-,15-12+/t17-/m0/s1/f/h19H",1,"[28, 29, 30]","[11.71, 4.89]",CC/C=C\C/C=C\C[C@H](OO)/C=C/CCCCCCC(=O)[O-],"[-2, -1, 0]"
C20705,KEGG,"{u'e-': 280, u'H': 33, u'C': 20, u'O': 15, u'N': 1}","InChI=1/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1/f/h29H",5,"[28, 29, 30, 31, 32, 33, 34]","[13.88, 13.22, 12.75, 12.14, 10.51, 1.15]",OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+][C@@H](C2)C(=O)[O-])[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20706,KEGG,"{u'e-': 140, u'H': 17, u'C': 10, u'O': 7, u'N': 1}","InChI=1/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8+,10-/m0/s1/f/h15H",3,"[14, 15, 16, 17, 18]","[13.83, 12.28, 10.52, 1.3]",OC[C@@H]1O[C@H](O[C@@H]2C[NH2+][C@@H](C2)C(=O)[O-])[C@H](O)[C@H]1O,"[-3, -2, -1, 0, 1]"
C20709,KEGG,"{u'e-': 314, u'H': 52, u'C': 33, u'O': 8}","InChI=1/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1",2,"[50, 51, 52]","[13.2, 12.21]",C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]21CC[C@@H](C)CO2,"[-2, -1, 0]"
C20710,KEGG,"{u'e-': 82, u'H': 7, u'C': 7, u'O': 4}","InChI=1/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1/f/h10H",1,"[6, 7, 8]","[13.46, 4.14]",O[C@@H]1C=CC(=C[C@H]1O)C(=O)[O-],"[-2, -1, 0]"
C20711,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1",0,[32],[],CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1,[0]
C20712,KEGG,"{u'e-': 184, u'H': 26, u'C': 20, u'O': 4, u'N': 1}","InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1",2,"[24, 25, 26]","[10.01, 8.06]",COc1c(O)cc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1,"[-1, 0, 1]"
C20714,KEGG,"{u'e-': 102, u'H': 17, u'C': 10, u'O': 3}","InChI=1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H",0,"[17, 18]",[4.44],CCCCCCCC(=O)CC(=O)[O-],"[-1, 0]"
C20715,KEGG,"{u'e-': 256, u'H': 52, u'C': 30, u'O': 3}","InChI=1/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1",0,[52],[],CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C)C,[0]
C20716,KEGG,"{u'e-': 264, u'H': 52, u'C': 30, u'O': 4}","InChI=1/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1",0,[52],[],CC(=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C)C,[0]
C20717,KEGG,"{u'e-': 68, u'H': 8, u'C': 6, u'O': 3}","InChI=1/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3",2,"[6, 7, 8]","[12.35, 7.76]",CC1OC(C)C(=O)C1=O,"[-2, -1, 0]"
C20718,KEGG,"{u'e-': 66, u'H': 6, u'C': 6, u'O': 3}","InChI=1/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3",1,"[5, 6]",[7.81],CC1OC(=C)C(=O)C1=O,"[-1, 0]"
C20724,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1",0,[24],[],CC1=CC[C@@]2(C)CCCC(C)(C)[C@@]32C[C@H]13,[0]
C20726,KEGG,"{u'e-': 160, u'H': 13, u'C': 11, u'O': 8, u'P': 1}","InChI=1/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1/f/h14-15H",2,"[11, 12, 13, 14, 15]","[13.9, 12.27, 6.25, 1.22]",O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP(=O)([O-])[O-],"[-4, -3, -2, -1, 0]"
C20727,KEGG,"{u'e-': 218, u'H': 17, u'C': 20, u'O': 10}","InChI=1/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1",4,"[13, 14, 15, 16, 17, 18]","[13.4, 12.23, 8.65, 7.87, 6.37]",O[C@@H]1CO[C@@H](Oc2c(oc3cc(=O)cc([O-])c3c2O)c2ccc(O)cc2)[C@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20737,KEGG,"{u'e-': 218, u'H': 40, u'C': 27, u'O': 2}","InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+",2,"[38, 39, 40]","[11.65, 9.78]",CC(=CCC/C(=C/CC/C(=C/CCC(=CCc1c(O)c(C)cc(O)c1)C)/C)/C)C,"[-2, -1, 0]"
C20738,KEGG,"{u'e-': 226, u'H': 42, u'C': 28, u'O': 2}","InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+",2,"[40, 41, 42]","[11.85, 10.02]",CC(=CCC/C(=C/CC/C(=C/CCC(=CCc1cc(O)c(C)c(C)c1O)C)/C)/C)C,"[-2, -1, 0]"
C20739,KEGG,"{u'e-': 286, u'H': 48, u'C': 28, u'O': 8, u'N': 1}","InChI=1/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1",3,"[45, 46, 47, 48]","[12.82, 9.67, 7.68]",C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,"[-2, -1, 0, 1]"
C20740,KEGG,"{u'e-': 294, u'H': 48, u'C': 28, u'O': 9, u'N': 1}","InChI=1/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1",4,"[44, 45, 46, 47, 48]","[13.56, 12.74, 9.67, 7.68]",C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,"[-3, -2, -1, 0, 1]"
C20741,KEGG,"{u'e-': 264, u'H': 44, u'C': 25, u'O': 8, u'N': 1}","InChI=1/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1",3,"[41, 42, 43, 44]","[13.55, 12.74, 8.38]",C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,"[-2, -1, 0, 1]"
C20742,KEGG,"{u'e-': 320, u'C': 15, u'H': 18, u'O': 16, u'N': 5, u'P': 3}","InChI=1/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H,27,28)(H,29,30)(H2,24,25,26)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/f/h24-25,27,29H",2,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.11, 12.43, 5.72, 3.27, 1.93, 1.1, 0.47]",O[C@@H]1[C@H]2COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]3O)n3cnc4c3ncn([C@H](O2)[C@@H]1O)c4=N,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C20744,KEGG,"{u'e-': 346, u'C': 21, u'H': 27, u'O': 14, u'N': 7, u'P': 2}","InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1/f/h34,36H,22-23H2",2,"[25, 26, 27, 28, 29, 30]","[12.9, 12.28, 4.01, 3.19, 1.85]",NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-4, -3, -2, -1, 0, 1]"
C20745,KEGG,"{u'e-': 386, u'C': 21, u'H': 26, u'O': 17, u'N': 7, u'P': 3}","InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1/f/h33-34,36,38H,22-23H2",1,"[25, 26, 27, 28, 29, 30, 31]","[12.75, 5.73, 4.0, 3.19, 1.88, 0.66]",NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](OP(=O)([O-])[O-])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O,"[-5, -4, -3, -2, -1, 0, 1]"
C20746,KEGG,"{u'e-': 468, u'C': 26, u'H': 37, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26-/m1/s1/f/h28-29,39,42-43,45,47H,27H2",0,"[37, 38, 39, 40, 41, 42, 43]","[5.9, 4.1, 3.5, 2.99, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20747,KEGG,"{u'e-': 460, u'C': 25, u'H': 35, u'O': 20, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13-,17-,18-,19+,23-/m1/s1/f/h27-28,39,41-42,44,46H,26H2",0,"[35, 36, 37, 38, 39, 40, 41]","[5.9, 4.09, 3.48, 2.97, 1.89, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20748,KEGG,"{u'e-': 468, u'C': 28, u'H': 44, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1/fC28H48N8O17P3S/h30-31,42-43,45,47H,29H2/q+1",1,"[43, 44, 45, 46, 47, 48, 49]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C[N+](C)(C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C20749,KEGG,"{u'e-': 470, u'C': 28, u'H': 46, u'O': 17, u'N': 8, u'P': 3, u'S': 1}","InChI=1/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1/fC28H50N8O17P3S/h30-31,42-43,45,47H,29H2/q+1",1,"[45, 46, 47, 48, 49, 50, 51]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C20750,KEGG,"{u'e-': 478, u'C': 28, u'H': 46, u'O': 18, u'N': 8, u'P': 3, u'S': 1}","InChI=1/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1/t16-,17-,21-,22-,23+,27-/m1/s1/fC28H50N8O18P3S/h30-31,43-44,46,48H,29H2/q+1",1,"[45, 46, 47, 48, 49, 50, 51]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C,"[-4, -3, -2, -1, 0, 1, 2]"
C20760,KEGG,"{u'e-': 316, u'H': 52, u'C': 31, u'O': 9, u'N': 1}","InChI=1/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1",3,"[49, 50, 51, 52]","[13.64, 12.68, 7.24]",CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1C)C,"[-2, -1, 0, 1]"
C20764,KEGG,"{u'e-': 208, u'H': 39, u'C': 20, u'O': 4, u'P': 1}","InChI=1/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/b20-15+/t18-,19-/m1/s1/f/h21-22H",0,"[39, 40, 41]","[6.81, 1.79]",CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/COP(=O)([O-])[O-])/C,"[-2, -1, 0]"
C20765,KEGG,"{u'e-': 294, u'C': 18, u'H': 30, u'O': 13, u'N': 3, u'P': 2}","InChI=1/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1/f/h20,25,27H",2,"[28, 29, 30, 31, 32]","[10.19, 9.57, 3.18, 1.74]",CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-3, -2, -1, 0, 1]"
C20766,KEGG,"{u'e-': 302, u'C': 18, u'H': 29, u'O': 14, u'N': 3, u'P': 2}","InChI=1/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1/f/h19,26,28H",2,"[27, 28, 29, 30, 31, 32]","[13.99, 9.96, 4.4, 3.16, 1.74]",CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C20767,KEGG,"{u'e-': 300, u'C': 18, u'H': 27, u'O': 14, u'N': 3, u'P': 2}","InChI=1/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1/f/h19,26,28H",1,"[26, 27, 28, 29]","[9.96, 3.18, 1.74]",CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C20768,KEGG,"{u'e-': 308, u'C': 17, u'H': 25, u'O': 16, u'N': 3, u'P': 2}","InChI=1/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1/f/h18-19,28,30H",5,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.95, 13.14, 12.62, 12.07, 9.7, 3.18, 1.74]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(=O)C)[C@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20770,KEGG,"{u'e-': 190, u'H': 25, u'C': 21, u'O': 4, u'N': 1}","InChI=1/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3",0,"[25, 26]",[6.68],COc1c(OC)cc2C3Cc4cc(OC)c(OC)cc4C(Cc2c1)N3C,"[0, 1]"
C20771,KEGG,"{u'e-': 182, u'H': 24, u'C': 20, u'O': 4, u'N': 1}","InChI=1/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3",1,"[23, 24]",[7.38],COc1c(OC)cc2C3Cc4cc(OC)c(OC)cc4C(Cc2c1)[NH2+]3,"[0, 1]"
C20772,KEGG,"{u'e-': 108, u'H': 6, u'C': 10, u'O': 5}","InChI=1/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/f/h11,13H",0,"[6, 7, 8]","[3.89, 2.93]",[O-]C(=O)C(=C)Oc1cccc(c1)C(=O)[O-],"[-2, -1, 0]"
C20773,KEGG,"{u'e-': 216, u'H': 18, u'C': 19, u'O': 6, u'N': 5}","InChI=1/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1/f/h28H,20H2",1,"[17, 18, 19, 20]","[12.48, 4.22, 3.62]",Nc1c2ncn([C@@H]3O[C@H](CCC(=O)c4cc(ccc4)C(=O)[O-])[C@@H](O)[C@H]3O)c2ncn1,"[-2, -1, 0, 1]"
C20774,KEGG,"{u'e-': 308, u'C': 17, u'H': 25, u'O': 16, u'N': 3, u'P': 2}","InChI=1/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1/f/h18-19,28,30H",5,"[20, 21, 22, 23, 24, 25, 26, 27]","[13.95, 13.14, 12.62, 12.07, 9.7, 3.18, 1.74]",C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(=O)C)[C@H](O)[C@@H]1O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20775,KEGG,"{u'e-': 168, u'H': 11, u'C': 11, u'O': 10, u'N': 1}","InChI=1/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1/f/h12-13,15,17,19H",2,"[9, 10, 11, 12, 13, 14, 15]","[13.77, 12.46, 4.42, 3.88, 3.41, 2.88]",OC(CC(=O)[O-])(CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C20776,KEGG,"{u'e-': 228, u'H': 19, u'C': 16, u'O': 11, u'N': 3}","InChI=1/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/t8-,9-,10-/m0/s1/f/h17-19,21,23,25,29H",3,"[16, 17, 18, 19, 20, 21, 22, 23]","[13.87, 13.12, 11.94, 4.54, 4.06, 3.65, 3.14]",CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20781,KEGG,{},"InChI=1/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/t3-/m0/s1/f/h10H",1,"[-1, 0, 1]","[8.86, 2.87]",,"[-1, 0, 1]"
C20782,KEGG,"{u'e-': 64, u'H': 8, u'C': 8, u'O': 1}","InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1",0,[8],[],C1O[C@H]1c1ccccc1,[0]
C20783,KEGG,"{u'e-': 26, u'H': 8, u'C': 3}","InChI=1/C3H8/c1-3-2/h3H2,1-2H3",0,[8],[],CCC,[0]
C20784,KEGG,"{u'e-': 308, u'C': 17, u'H': 19, u'O': 12, u'N': 6, u'P': 2, u'S': 1}","InChI=1/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t8-,11-,12-,16-/m1/s1/f/h26,28,30H,18H2",2,"[17, 18, 19, 20, 21, 22, 23]","[13.98, 12.46, 4.02, 3.23, 2.33, 1.7]",Cc1c(CCOP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)sc(n1)C(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20787,KEGG,"{u'e-': 304, u'H': 48, u'C': 32, u'O': 8}","InChI=1/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1",2,"[46, 47, 48]","[13.49, 12.81]",CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,"[-2, -1, 0]"
C20788,KEGG,"{u'e-': 142, u'C': 8, u'H': 16, u'O': 4, u'N': 2, u'S': 2}","InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h11,13H",2,"[14, 15, 16, 17, 18]","[9.8, 9.2, 2.4, 1.8]",[NH3+]C(CCSSCCC([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C20789,KEGG,"{u'e-': 106, u'H': 13, u'C': 10, u'O': 4}","InChI=1/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1/f/h11H",1,"[12, 13, 14]","[12.1, 4.72]",C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(=O)[O-],"[-2, -1, 0]"
C20790,KEGG,"{u'e-': 114, u'H': 16, u'C': 11, u'O': 4}","InChI=1/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1",1,"[15, 16]",[12.09],COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12,"[-1, 0]"
C20797,KEGG,"{u'e-': 82, u'H': 7, u'C': 3, u'S': 1, u'O': 5}","InChI=1/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/f/h6H",1,"[6, 7]",[13.77],OCC(O)CS(=O)(=O)[O-],"[-2, -1]"
C20798,KEGG,"{u'e-': 80, u'H': 5, u'C': 3, u'S': 1, u'O': 5}","InChI=1/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/f/h6H",1,"[4, 5]",[12.97],OC(CS(=O)(=O)[O-])C=O,"[-2, -1]"
C20799,KEGG,"{u'e-': 216, u'C': 18, u'H': 13, u'O': 7, u'N': 3, u'S': 1}","InChI=1/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1/f/h20,24,26H",1,"[12, 13, 14, 15]","[13.17, 4.83, 3.04]",CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3c(cc(cc3)C(=O)[O-])nc12)C(=O)[O-],"[-3, -2, -1, 0]"
C20800,KEGG,"{u'e-': 104, u'H': 13, u'C': 10, u'O': 3, u'N': 1}","InChI=1/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1/f/h13H",2,"[11, 12, 13, 14]","[10.02, 9.33, 2.15]",Cc1c(O)ccc(C[C@H]([NH3+])C(=O)[O-])c1,"[-2, -1, 0, 1]"
C20801,KEGG,"{u'e-': 112, u'H': 13, u'C': 10, u'O': 4, u'N': 1}","InChI=1/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1/f/h14H",3,"[10, 11, 12, 13, 14]","[12.99, 9.81, 9.19, 1.81]",Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(O)c1O,"[-3, -2, -1, 0, 1]"
C20802,KEGG,"{u'e-': 80, u'H': 13, u'C': 6, u'O': 3, u'N': 1}","InChI=1/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1/f/h9H",1,"[12, 13, 14]","[9.22, 2.46]",C[C@H](O)[C@H](C)[C@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C20803,KEGG,"{u'e-': 98, u'H': 9, u'C': 12, u'O': 2}","InChI=1/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/f/h13H",0,"[9, 10]",[3.63],Cc1c2cccc(C(=O)[O-])c2ccc1,"[-1, 0]"
C20804,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m1/s1",0,[24],[],CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CCCC3(C)C,[0]
C20805,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 3}","InChI=1/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/f/h14H",1,"[8, 9, 10]","[9.33, 3.4]",Cc1c2cc(O)cc(C(=O)[O-])c2ccc1,"[-2, -1, 0]"
C20806,KEGG,"{u'e-': 256, u'H': 46, u'C': 31, u'O': 3}","InChI=1/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+",0,[46],[],CC(CO)CCCC(C)CCCC(C)CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C,[0]
C20807,KEGG,"{u'e-': 96, u'H': 11, u'C': 9, u'O': 3, u'N': 1}","InChI=1/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H",2,"[9, 10, 11, 12]","[9.75, 9.14, 2.0]",[NH3+][C@@H](Cc1cc(O)ccc1)C(=O)[O-],"[-2, -1, 0, 1]"
C20808,KEGG,"{u'e-': 46, u'H': 10, u'C': 5, u'N': 1}","InChI=1/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3",1,"[9, 10]",[9.75],CC1=[NH+]CCC1,"[0, 1]"
C20809,KEGG,"{u'e-': 48, u'H': 12, u'C': 5, u'N': 1}","InChI=1/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1",1,"[11, 12]",[11.46],C[C@@H]1CCC[NH2+]1,"[0, 1]"
C20811,KEGG,"{u'e-': 114, u'H': 24, u'C': 15}","InChI=1/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1",0,[24],[],CC(=CCC[C@]1(C)[C@@H]2C[C@H]1C(=CC2)C)C,[0]
C20813,KEGG,"{u'e-': 244, u'C': 20, u'H': 30, u'O': 7, u'N': 3, u'S': 1}","InChI=1/C20H31N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-12,16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/t11-,12-,16+/m1/s1/f/h21-22,29H",1,"[29, 30, 31]","[12.68, 3.91]",CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,"[-2, -1, 0]"
C20814,KEGG,"{u'e-': 292, u'C': 20, u'H': 29, u'O': 11, u'N': 3, u'S': 2}","InChI=1/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)/t10-,11+,14-,16-/m0/s1/f/h21-22,29,31H",1,"[28, 29, 30]","[12.68, 3.44]",C[C@H](OS(=O)(=O)[O-])[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,"[-3, -2, -1]"
C20815,KEGG,"{u'e-': 212, u'C': 13, u'H': 14, u'O': 9, u'N': 2, u'S': 2}","InChI=1/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23)/b4-3+/t6-,8+,10-,25?/m0/s1/f/h14,18,21H",0,"[14, 15]",[2.17],C[C@H](OS(=O)(=O)[O-])[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])S(=O)C=CNC(=O)C,"[-2, -1]"
C20816,KEGG,"{u'e-': 184, u'C': 11, u'H': 15, u'O': 7, u'N': 2, u'S': 2}","InChI=1/C11H16N2O7S2/c1-5(20-22(17,18)19)8-6-4-7(21-3-2-12)9(11(15)16)13(6)10(8)14/h5-6,8H,2-4,12H2,1H3,(H,15,16)(H,17,18,19)/t5-,6+,8-/m0/s1/f/h15,17H",1,"[14, 15, 16]","[9.65, 3.2]",C[C@H](OS(=O)(=O)[O-])[C@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC[NH3+],"[-2, -1, 0]"
C20817,KEGG,"{u'e-': 122, u'C': 9, u'H': 14, u'O': 3, u'N': 2, u'S': 1}","InChI=1/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)/t5-,6?,8?/m1/s1/f/h13H",1,"[13, 14, 15]","[9.71, 3.53]",[NH3+]CCSC1C[C@@H]2CC(=O)N2C1C(=O)[O-],"[-1, 0, 1]"
C20818,KEGG,"{u'e-': 130, u'C': 10, u'H': 16, u'O': 3, u'N': 2, u'S': 1}","InChI=1/C10H16N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h5-8H,2-4,11H2,1H3,(H,14,15)/f/h14H",1,"[15, 16, 17]","[9.71, 3.61]",CC1C2CC(SCC[NH3+])C(N2C1=O)C(=O)[O-],"[-1, 0, 1]"
C20819,KEGG,"{u'e-': 138, u'C': 11, u'H': 18, u'O': 3, u'N': 2, u'S': 1}","InChI=1/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16)/f/h15H",1,"[17, 18, 19]","[9.71, 3.68]",CCC1C2CC(SCC[NH3+])C(N2C1=O)C(=O)[O-],"[-1, 0, 1]"
C20820,KEGG,"{u'e-': 146, u'C': 11, u'H': 18, u'O': 4, u'N': 2, u'S': 1}","InChI=1/C11H18N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-9,14H,2-4,12H2,1H3,(H,16,17)/f/h16H",1,"[17, 18, 19]","[9.71, 3.54]",CC(O)C1C2CC(SCC[NH3+])C(N2C1=O)C(=O)[O-],"[-1, 0, 1]"
C20822,KEGG,"{u'e-': 128, u'C': 10, u'H': 14, u'O': 3, u'N': 2, u'S': 1}","InChI=1/C10H14N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h6-8H,1-4,11H2,(H,14,15)/f/h14H",1,"[13, 14, 15]","[9.71, 3.56]",[NH3+]CCSC1CC2N(C1C(=O)[O-])C(=O)C2=C,"[-1, 0, 1]"
C20823,KEGG,"{u'e-': 136, u'C': 11, u'H': 16, u'O': 3, u'N': 2, u'S': 1}","InChI=1/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h2,7-9H,3-5,12H2,1H3,(H,15,16)/b6-2-/f/h15H",1,"[15, 16, 17]","[9.71, 3.63]",C/C=C\1/C2CC(SCC[NH3+])C(N2C1=O)C(=O)[O-],"[-1, 0, 1]"
C20829,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'S': 1, u'O': 8}","InChI=1/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11H",3,"[8, 9, 10, 11]","[13.64, 12.71, 11.3]",OC1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,"[-4, -3, -2, -1]"
C20830,KEGG,"{u'e-': 128, u'H': 11, u'C': 6, u'S': 1, u'O': 8}","InChI=1/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11H",2,"[9, 10, 11]","[12.76, 10.29]",OCC1(O)O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H]1O,"[-3, -2, -1]"
C20831,KEGG,"{u'e-': 168, u'C': 6, u'H': 10, u'O': 11, u'P': 1, u'S': 1}","InChI=1/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1/f/h10-11,13H",2,"[8, 9, 10, 11, 12]","[12.77, 10.3, 6.19, 1.16]",O[C@H]1[C@H](O)C(O)(COP(=O)([O-])[O-])O[C@@H]1CS(=O)(=O)[O-],"[-5, -4, -3, -2, -1]"
C20834,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m0/s1",0,[34],[],CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3[C@@H](C)CC[C@@H]3[C@](C)(O)CC=C12,[0]
C20835,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C20836,KEGG,"{u'e-': 88, u'H': 12, u'C': 6, u'O': 5}","InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1",3,"[9, 10, 11, 12]","[13.66, 12.72, 11.3]",C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O,"[-3, -2, -1, 0]"
C20838,KEGG,"{u'e-': 518, u'C': 34, u'H': 48, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1/f/h36-37,49-50,52,54H,35H2",1,"[47, 48, 49, 50, 51, 52, 53]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O,"[-5, -4, -3, -2, -1, 0, 1]"
C20839,KEGG,"{u'e-': 228, u'H': 41, u'C': 27, u'O': 3}","InChI=1/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1/f/h29H",0,"[41, 42]",[4.83],C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-1, 0]"
C20840,KEGG,"{u'e-': 618, u'C': 48, u'H': 72, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1/f/h50-51,62-63,65,67H,49H2",1,"[71, 72, 73, 74, 75, 76, 77]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"[-5, -4, -3, -2, -1, 0, 1]"
C20841,KEGG,"{u'e-': 122, u'H': 11, u'C': 13, u'O': 4}","InChI=1/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/f/h15H",1,"[10, 11, 12]","[13.04, 2.31]",COc1cc2c(C(=O)[O-])c(O)ccc2c(C)c1,"[-2, -1, 0]"
C20842,KEGG,"{u'e-': 512, u'C': 34, u'H': 42, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1/f/h36-37,48-49,51,53H,35H2",1,"[41, 42, 43, 44, 45, 46, 47]","[9.8, 5.9, 4.01, 3.19, 1.9, 0.82]",COc1cc2c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(=O)([O-])[O-])n3cnc4c(N)ncnc34)c(O)ccc2c(C)c1,"[-5, -4, -3, -2, -1, 0, 1]"
C20843,KEGG,"{u'e-': 118, u'H': 14, u'C': 11, u'O': 3, u'N': 2}","InChI=1/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1/f/h13,15H",1,"[13, 14, 15]","[9.31, 2.07]",[NH3+][C@@H](CCC(=O)Nc1ccccc1)C(=O)[O-],"[-1, 0, 1]"
C20844,KEGG,"{u'e-': 94, u'H': 11, u'C': 6, u'O': 5, u'N': 1}","InChI=1/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1/f/h11H",2,"[9, 10, 11, 12]","[13.2, 7.02, 2.74]",[NH3+]C(=C[C@H](O)[C@H](O)CO)C(=O)[O-],"[-2, -1, 0, 1]"
C20845,KEGG,"{u'e-': 94, u'H': 11, u'C': 6, u'O': 5, u'N': 1}","InChI=1/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1/f/h11H",1,"[10, 11, 12, 13]","[13.31, 3.94, 2.95]",[NH3+]C(=C[C@H](O)[C@H](O)CO)C(=O)[O-],"[-1, 0, 1, 2]"
C20846,KEGG,"{u'e-': 84, u'H': 7, u'C': 5, u'O': 4, u'N': 2}","InChI=1/C5H8N2O4/c1-2(4(9)10)3(8)7-5(6)11/h2H,1H3,(H,9,10)(H3,6,7,8,11)/f/h7,9H,6H2",1,"[6, 7, 8]","[11.77, 3.61]",CC(C(=O)[O-])C(=O)NC(=O)N,"[-2, -1, 0]"
C20847,KEGG,"{u'e-': 120, u'H': 10, u'C': 6, u'O': 7, u'P': 1}","InChI=1/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1/f/h8,10-11H",0,"[10, 11, 12, 13]","[6.55, 4.26, 1.4]",C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C20848,KEGG,"{u'e-': 160, u'H': 9, u'C': 6, u'O': 10, u'P': 2}","InChI=1/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/t6-/m1/s1/f/h7,9-10,12-13H",0,"[9, 10, 11, 12, 13, 14]","[7.0, 6.34, 4.21, 1.88, 1.22]",C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])OP(=O)([O-])[O-],"[-5, -4, -3, -2, -1, 0]"
C20849,KEGG,"{u'e-': 314, u'C': 17, u'H': 23, u'O': 17, u'N': 3, u'P': 2}","InChI=1/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1/f/h18-19,29,31H",5,"[18, 19, 20, 21, 22, 23, 24, 25]","[13.56, 12.75, 12.18, 11.52, 9.69, 3.18, 1.74]",CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)C1=O,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20850,KEGG,"{u'e-': 80, u'H': 12, u'C': 5, u'O': 3, u'N': 2}","InChI=1/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1/f/h8H",1,"[11, 12, 13, 14]","[9.53, 5.05, 2.35]",[NH3+][C@@H](CCCNO)C(=O)[O-],"[-1, 0, 1, 2]"
C20851,KEGG,"{u'e-': 178, u'H': 31, u'C': 19, u'O': 4}","InChI=1/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,16-,17+,18+/m1/s1/f/h22H",0,"[31, 32]",[4.17],C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-],"[-1, 0]"
C20852,KEGG,"{u'e-': 186, u'H': 31, u'C': 19, u'O': 5}","InChI=1/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1/f/h23H",0,"[31, 32]",[4.17],C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H](C)[C@H](O)C=C2C1,"[-1, 0]"
C20853,KEGG,"{u'e-': 176, u'H': 29, u'C': 19, u'O': 4}","InChI=1/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/t12-,13+,15-,16-,17+,18+/m1/s1/f/h22H",0,"[29, 30]",[4.21],C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H](C)C=CC2=C1,"[-1, 0]"
C20854,KEGG,"{u'e-': 184, u'H': 29, u'C': 19, u'O': 5}","InChI=1/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1/f/h23H",0,"[29, 30]",[4.21],C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H](C)C=CC2=C1,"[-1, 0]"
C20855,KEGG,"{u'e-': 188, u'H': 31, u'C': 22, u'O': 3}","InChI=1/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-/f/h24H",0,"[31, 32]",[4.89],OCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-],"[-1, 0]"
C20856,KEGG,"{u'e-': 106, u'H': 9, u'C': 12, u'O': 3}","InChI=1/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/f/h14H",1,"[8, 9, 10]","[13.05, 2.34]",Cc1c2ccc(O)c(C(=O)[O-])c2ccc1,"[-2, -1, 0]"
C20857,KEGG,"{u'e-': 114, u'H': 9, u'C': 12, u'O': 4}","InChI=1/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/f/h15H",2,"[7, 8, 9, 10]","[13.06, 9.89, 2.31]",Cc1cc(O)cc2c(C(=O)[O-])c(O)ccc12,"[-3, -2, -1, 0]"
C20861,KEGG,"{u'e-': 182, u'H': 22, u'C': 12, u'O': 11}","InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1",4,"[18, 19, 20, 21, 22]","[13.32, 12.8, 12.17, 11.25]",OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,"[-4, -3, -2, -1, 0]"
C20870,KEGG,"{u'e-': 454, u'C': 25, u'H': 38, u'O': 17, u'N': 7, u'P': 3, u'S': 2}","InChI=1/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2",1,"[37, 38, 39, 40, 41, 42, 43]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C20871,KEGG,"{u'e-': 124, u'H': 10, u'C': 15, u'O': 3}","InChI=1/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H",1,"[9, 10]",[9.11],Oc1cccc(c1)c1cc(=O)c2ccccc2o1,"[-1, 0]"
C20872,KEGG,"{u'e-': 132, u'H': 12, u'C': 16, u'O': 3}","InChI=1/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3",0,[12],[],COc1cccc(c1)c1cc(=O)c2ccccc2o1,[0]
C20887,KEGG,"{u'e-': 204, u'H': 25, u'C': 14, u'O': 11, u'N': 1}","InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1/f/h15H",5,"[20, 21, 22, 23, 24, 25]","[13.69, 13.27, 12.85, 12.23, 11.5]",CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20888,KEGG,"{u'e-': 190, u'H': 21, u'C': 12, u'O': 12}","InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1/f/h21H",4,"[17, 18, 19, 20, 21, 22]","[13.62, 13.17, 12.72, 12.1, 3.26]",OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C20889,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1/f/h10H",2,"[5, 6, 7, 8]","[13.13, 11.62, 3.05]",O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C20890,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1/f/h10H",2,"[5, 6, 7, 8]","[13.13, 11.62, 3.05]",O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C20891,KEGG,"{u'e-': 44, u'H': 3, u'C': 3, u'O': 2, u'N': 1}","InChI=1/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H",1,"[2, 3]",[8.28],O=c1o[nH]cc1,"[-1, 0]"
C20892,KEGG,"{u'e-': 90, u'H': 8, u'C': 6, u'O': 4, u'N': 2}","InChI=1/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1/f/h10H",1,"[7, 8, 9]","[9.02, 1.77]",[NH3+][C@@H](Cn1oc(=O)cc1)C(=O)[O-],"[-1, 0, 1]"
C20893,KEGG,"{u'e-': 90, u'H': 8, u'C': 6, u'O': 4, u'N': 2}","InChI=1/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1/f/h9H",2,"[6, 7, 8, 9]","[9.32, 9.18, 1.77]",[NH3+][C@@H](Cc1c[nH]oc1=O)C(=O)[O-],"[-2, -1, 0, 1]"
C20894,KEGG,"{u'e-': 236, u'H': 40, u'C': 30, u'O': 2}","InChI=1/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1",0,[40],[],CC(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)/C)C=O,[0]
C20895,KEGG,"{u'e-': 96, u'H': 13, u'C': 10, u'O': 2, u'N': 1}","InChI=1/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1/f/h12H",1,"[12, 13, 14]","[9.51, 2.54]",C[C@H]([C@H]([NH3+])C(=O)[O-])c1ccccc1,"[-1, 0, 1]"
C20896,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m1/s1/f/h10H",3,"[4, 5, 6, 7, 8]","[13.93, 13.1, 11.62, 3.06]",O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C20899,KEGG,"{u'e-': 64, u'H': 4, u'C': 6, u'O': 3}",InChI=1/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H,0,[4],[],O=Cc1ccc(o1)C=O,[0]
C20900,KEGG,"{u'e-': 74, u'H': 6, u'C': 6, u'O': 4}","InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H",2,"[4, 5, 6]","[12.5, 10.45]",OC(O)c1ccc(o1)C=O,"[-2, -1, 0]"
C20901,KEGG,"{u'e-': 82, u'H': 5, u'C': 6, u'O': 5}","InChI=1/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/f/h9H",2,"[3, 4, 5, 6]","[12.64, 10.6, 6.43]",OC(O)c1ccc(o1)C(=O)[O-],"[-3, -2, -1, 0]"
C20902,KEGG,"{u'e-': 86, u'H': 10, u'C': 6, u'O': 5}","InChI=1/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1",3,"[7, 8, 9, 10]","[13.58, 12.87, 11.31]",O[C@@H]1[C@@H]2CO[C@H]1[C@H](O)[C@H](O)O2,"[-3, -2, -1, 0]"
C20903,KEGG,"{u'e-': 94, u'H': 9, u'C': 6, u'O': 6}","InChI=1/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/t2-,3+,4-,5+/m0/s1/f/h10H",2,"[7, 8, 9, 10]","[13.41, 12.72, 3.34]",O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C(=O)[O-],"[-3, -2, -1, 0]"
C20904,KEGG,"{u'e-': 46, u'H': 5, u'C': 3, u'O': 2, u'N': 1}","InChI=1/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/f/h5H",0,"[5, 6, 7]","[4.1, 3.32]",CC(=[NH2+])C(=O)[O-],"[0, 1, 2]"
C20905,KEGG,"{u'e-': 54, u'H': 7, u'C': 4, u'O': 2, u'N': 1}","InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/f/h6H",0,"[7, 8, 9]","[4.31, 3.46]",CCC(=[NH2+])C(=O)[O-],"[0, 1, 2]"
C20910,KEGG,"{u'e-': 172, u'H': 22, u'C': 14, u'O': 4, u'N': 5}","InChI=1/C14H21N5O4/c15-11(8-3-5-9(20)6-4-8)12(21)19-10(13(22)23)2-1-7-18-14(16)17/h3-6,10-11,20H,1-2,7,15H2,(H,19,21)(H,22,23)(H4,16,17,18)/t10-,11-/m0/s1/f/h16,18-19,22H,17H2",4,"[18, 19, 20, 21, 22, 23]","[13.61, 12.07, 9.48, 7.48, 3.33]",NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])c1ccc(O)cc1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C20913,KEGG,"{u'e-': 124, u'H': 13, u'C': 8, u'O': 6, u'N': 2}","InChI=1/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t3?,4-,5?/m0/s1/f/h11,13,15H",2,"[11, 12, 13, 14, 15, 16]","[9.9, 9.29, 5.17, 2.21, 1.5]",[NH3+][C@@H](CCC(C([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C20914,KEGG,"{u'e-': 102, u'H': 14, u'C': 7, u'O': 4, u'N': 2}","InChI=1/C7H14N2O4/c8-3-4(6(10)11)1-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1/f/h10,12H",2,"[12, 13, 14, 15, 16]","[10.38, 9.46, 3.85, 2.14]",[NH3+]CC(CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1, 2]"
C20917,KEGG,"{u'e-': 154, u'H': 19, u'C': 11, u'O': 6, u'N': 3}","InChI=1/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1/f/h13-14,17H",4,"[15, 16, 17, 18, 19, 20]","[13.39, 12.48, 11.7, 7.84, 3.32]",C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CC[C@]1(O)CNC1=O)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C20918,KEGG,"{u'e-': 100, u'H': 12, u'C': 7, u'O': 4, u'N': 2}","InChI=1/C7H12N2O4/c8-4(5(10)11)1-2-7(13)3-9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/t4-,7-/m0/s1/f/h9-10H",3,"[9, 10, 11, 12, 13]","[13.42, 11.97, 8.92, 1.97]",[NH3+][C@@H](CC[C@]1(O)CNC1=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C20919,KEGG,"{u'e-': 154, u'H': 19, u'C': 11, u'O': 6, u'N': 3}","InChI=1/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1/f/h13-14,17H",4,"[15, 16, 17, 18, 19, 20]","[13.25, 12.43, 10.87, 8.53, 3.26]",C[C@@H](O)[C@H](NC(=O)[C@@H]1CC[C@](O)(C[NH3+])C(=O)N1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1]"
C20920,KEGG,"{u'e-': 100, u'H': 12, u'C': 7, u'O': 4, u'N': 2}","InChI=1/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/t4-,7-/m0/s1/f/h9-10H",3,"[9, 10, 11, 12, 13]","[13.23, 11.66, 8.53, 3.43]",[NH3+]C[C@@]1(O)CC[C@H](NC1=O)C(=O)[O-],"[-3, -2, -1, 0, 1]"
C20921,KEGG,"{u'e-': 122, u'H': 13, u'C': 9, u'O': 5, u'N': 2}","InChI=1/C9H14N2O5/c1-5(12)11-6(7(13)14)2-3-9(16)4-10-8(9)15/h6,16H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t6-,9-/m0/s1/f/h10-11,13H",2,"[11, 12, 13, 14]","[13.39, 11.9, 3.64]",CC(=O)N[C@@H](CC[C@]1(O)CNC1=O)C(=O)[O-],"[-3, -2, -1, 0]"
C20922,KEGG,"{u'e-': 152, u'H': 32, u'C': 20}","InChI=1/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+",0,[32],[],CC(=C1CC/C(=C/CC/C(=C/CC/C(=C/C1)/C)/C)/C)C,[0]
C20923,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1",0,[34],[],C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(C)(C)O)/C,[0]
C20924,KEGG,"{u'e-': 162, u'H': 34, u'C': 20, u'O': 1}","InChI=1/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1",0,[34],[],C/C/1=C\CC/C(=C/CC(C)(C)[C@@H](O)CC/C(=C/CC1)/C)/C,[0]
C20925,KEGG,"{u'e-': 208, u'H': 25, u'C': 15, u'O': 8, u'N': 4}","InChI=1/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1/f/h18-19,22,24,26H",3,"[22, 23, 24, 25, 26, 27, 28]","[13.39, 9.56, 8.36, 3.74, 3.07, 1.86]",C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2]"
C20926,KEGG,"{u'e-': 142, u'H': 18, u'C': 13, u'O': 4, u'N': 2}","InChI=1/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1/f/h15,18H",2,"[16, 17, 18, 19]","[9.72, 9.1, 2.12]",[NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C(=O)[O-],"[-2, -1, 0, 1]"
C20936,KEGG,"{u'e-': 600, u'C': 30, u'H': 35, u'O': 25, u'N': 15, u'P': 5}","InChI=1/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1/f/h50-51,53,55,57,59H,31-33H2",1,"[34, 35, 36, 37, 38, 39, 40, 41, 42]","[7.42, 4.27, 3.75, 3.19, 2.61, 2.03, 1.54, 0.8]",Nc1c2ncn([C@@H]3O[C@H](COP(=O)([O-])O[C@@H]4[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]5[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O[C@H]5n5cnc6c(N)ncnc56)O[C@H]4n4cnc5c(N)ncnc45)[C@@H](O)[C@H]3O)c2ncn1,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C20940,KEGG,"{u'e-': 108, u'H': 15, u'C': 9, u'O': 4, u'N': 1}","InChI=1/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1/f/h12H",1,"[14, 15, 16]","[9.52, 2.11]",[NH3+][C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C(=O)[O-],"[-1, 0, 1]"
C20941,KEGG,"{u'e-': 106, u'H': 13, u'C': 9, u'O': 4, u'N': 1}","InChI=1/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1/f/h12H",1,"[12, 13, 14]","[9.32, 1.97]",[NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-],"[-1, 0, 1]"
C20942,KEGG,"{u'e-': 144, u'H': 18, u'C': 12, u'O': 5, u'N': 2}","InChI=1/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1/f/h14,17H",2,"[16, 17, 18, 19]","[13.39, 8.19, 3.45]",C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)[O-],"[-2, -1, 0, 1]"
C20943,KEGG,"{u'e-': 84, u'H': 16, u'C': 10, u'O': 1}","InChI=1/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1",0,[16],[],CC(=C[C@H](O)CC(=C)C=C)C,[0]
C20944,KEGG,"{u'e-': 82, u'H': 14, u'C': 10, u'O': 1}","InChI=1/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3",0,[14],[],CC(=CC(=O)CC(=C)C=C)C,[0]
C20945,KEGG,"{u'e-': 246, u'H': 50, u'C': 30, u'O': 2}","InChI=1/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1",0,[50],[],CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1,[0]
C20946,KEGG,"{u'e-': 244, u'H': 48, u'C': 30, u'O': 2}","InChI=1/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1",0,[48],[],CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O,[0]
C20953,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/t7-/m0/s1/f/h12H",0,"[9, 10]",[3.27],O[C@@H]1CCC(=CC(=O)C(=O)[O-])C=C1,"[-1, 0]"
C20954,KEGG,"{u'e-': 106, u'H': 5, u'C': 6, u'O': 6, u'P': 1}","InChI=1/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/f/h8-9H",0,"[5, 6, 7]","[6.7, 1.67]",[O-]P(=O)([O-])OCc1coc(C=O)c1,"[-2, -1, 0]"
C20955,KEGG,"{u'e-': 452, u'C': 25, u'H': 36, u'O': 17, u'N': 7, u'P': 3, u'S': 2}","InChI=1/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,38-39,41,43H,26H2",1,"[35, 36, 37, 38, 39, 40, 41]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CS/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C20956,KEGG,"{u'e-': 152, u'H': 13, u'C': 7, u'O': 10, u'P': 1}","InChI=1/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7+/m1/s1/f/h13-14H",3,"[10, 11, 12, 13, 14, 15]","[13.43, 12.57, 10.28, 6.25, 1.22]",OC[C@]1(O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1, 0]"
C20957,KEGG,"{u'e-': 116, u'H': 13, u'C': 8, u'O': 5, u'N': 2}","InChI=1/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1/f/h10-11,14H",2,"[11, 12, 13, 14, 15]","[13.49, 8.39, 4.11, 3.27]",C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C20958,KEGG,"{u'e-': 116, u'H': 13, u'C': 8, u'O': 5, u'N': 2}","InChI=1/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1/f/h10-11,14H",2,"[11, 12, 13, 14, 15]","[13.49, 8.39, 4.11, 3.27]",C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1]"
C20959,KEGG,"{u'e-': 110, u'H': 7, u'C': 5, u'O': 7, u'P': 1}","InChI=1/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1/f/h9-10H",1,"[6, 7, 8, 9]","[12.42, 6.39, 1.37]",CC(=O)C(=O)[C@@H](O)COP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C20960,KEGG,{},"InChI=1/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/f/h9-10H",2,"[-2, -1, 0, 1, 2]","[10.99, 9.41, 6.2, 1.17]",,"[-2, -1, 0, 1, 2]"
C20961,KEGG,"{u'e-': 106, u'H': 9, u'C': 7, u'O': 5, u'N': 2}","InChI=1/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+/t4-/m0/s1/f/h9,11,13H",1,"[8, 9, 10, 11]","[8.5, 3.65, 1.76]",[NH3+][C@@H](CNC(=O)/C=C/C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C20968,KEGG,"{u'e-': 462, u'C': 25, u'H': 38, u'O': 18, u'N': 7, u'P': 3, u'S': 2}","InChI=1/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,15?,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2",1,"[37, 38, 39, 40, 41, 42, 43]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C20969,KEGG,"{u'e-': 72, u'H': 1, u'C': 1, u'O': 6, u'P': 1}","InChI=1/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/f/h2,4-5H",0,"[1, 2, 3, 4]","[7.0, 6.17, 2.19]",OP(=O)([O-])OC(=O)[O-],"[-2, -1, 0, 1]"
C20974,KEGG,"{u'e-': 316, u'H': 28, u'C': 28, u'O': 15}","InChI=1/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1",7,"[21, 22, 23, 24, 25, 26, 27, 28]","[13.43, 12.9, 12.5, 12.04, 11.2, 9.83, 7.7]",COC(=O)c1c(C)c2c(O)c3c(cc2cc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)[C@@]1(O)[C@H](O)C(=CC(=O)[C@@]1(O)C3=O)OC,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C20975,KEGG,"{u'e-': 324, u'H': 30, u'C': 29, u'O': 15}","InChI=1/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1",6,"[24, 25, 26, 27, 28, 29, 30]","[13.15, 12.7, 12.25, 11.23, 9.83, 7.7]",CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3c(c(O)c2c(C)c1C(=O)OC)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O,"[-6, -5, -4, -3, -2, -1, 0]"
C20976,KEGG,"{u'e-': 332, u'H': 32, u'C': 30, u'O': 15}","InChI=1/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1",6,"[26, 27, 28, 29, 30, 31, 32]","[13.35, 12.81, 12.33, 11.24, 9.83, 7.7]",CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(C)c2C(=O)OC)C(=O)[C@]2(O)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C4=O)[C@@H]1OC,"[-6, -5, -4, -3, -2, -1, 0]"
C20977,KEGG,"{u'e-': 340, u'H': 34, u'C': 31, u'O': 15}","InChI=1/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1",5,"[29, 30, 31, 32, 33, 34]","[12.95, 12.4, 11.24, 9.84, 7.7]",CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(C)c2C(=O)OC)C(=O)[C@]2(O)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C4=O)[C@H](OC)[C@@H]1OC,"[-5, -4, -3, -2, -1, 0]"
C20980,KEGG,"{u'e-': 114, u'H': 11, u'C': 13, u'O': 3}","InChI=1/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/f/h14H",0,"[11, 12]",[3.39],COc1cc2c(C)cccc2c(c1)C(=O)[O-],"[-1, 0]"
C20981,KEGG,"{u'e-': 118, u'H': 9, u'C': 13, u'O': 2, u'N': 2}","InChI=1/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/f/h16H",0,"[9, 10]",[4.52],[O-]C(=O)c1c2[nH]c3ccccc3[nH]c2ccc1,"[-1, 0]"
C20982,KEGG,"{u'e-': 156, u'H': 17, u'C': 18, u'O': 2, u'N': 2}","InChI=1/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/f/h21H",0,"[17, 18]",[4.51],CC(=CCc1c2[nH]c3c(cccc3[nH]c2ccc1)C(=O)[O-])C,"[-1, 0]"
C20983,KEGG,"{u'e-': 134, u'H': 19, u'C': 14, u'O': 3, u'N': 1}","InChI=1/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1/f/h16H",1,"[18, 19, 20]","[9.47, 1.98]",CC(=CCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1)C,"[-1, 0, 1]"
C20984,KEGG,{},"InChI=1/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3",2,"[-2, -1, 0, 1]","[9.35, 8.03, 5.45]",,"[-2, -1, 0, 1]"
C20985,KEGG,"{u'e-': 222, u'H': 21, u'C': 12, u'S': 1, u'O': 14}","InChI=1/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/f/h20H",4,"[17, 18, 19, 20, 21]","[13.93, 13.25, 12.69, 12.08]",OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O,"[-5, -4, -3, -2, -1]"
C20986,KEGG,"{u'e-': 160, u'H': 8, u'C': 5, u'O': 11, u'P': 2}","InChI=1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1/f/h8-9,11-12H",2,"[6, 7, 8, 9, 10, 11, 12]","[13.12, 11.35, 6.37, 5.63, 1.34, 0.6]",OC1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C20987,KEGG,"{u'e-': 462, u'C': 24, u'H': 35, u'O': 19, u'N': 7, u'P': 3, u'S': 2}","InChI=1/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1/f/h26-27,37-38,40,42,44H,25H2",0,"[35, 36, 37, 38, 39, 40, 41]","[5.9, 4.01, 3.22, 2.23, 1.67, 0.79]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(=O)[O-],"[-5, -4, -3, -2, -1, 0, 1]"
C20992,KEGG,"{u'e-': 154, u'H': 27, u'C': 17, u'O': 3}","InChI=1/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1/f/h18H",0,"[27, 28]",[5.11],CC/C(=C\CC/C(=C/C(=O)[O-])/C)/CC[C@H]1O[C@@]1(C)CC,"[-1, 0]"
C20993,KEGG,"{u'e-': 152, u'C': 9, u'H': 14, u'O': 5, u'N': 4, u'S': 1}","InChI=1/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1/f/h13-14,16H",3,"[11, 12, 13, 14, 15, 16, 17]","[9.94, 9.03, 8.31, 4.72, 1.71, 0.97]",[NH3+][C@@H](Cc1c(nc[nH]1)S(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0, 1, 2, 3]"
C20994,KEGG,"{u'e-': 176, u'C': 12, u'H': 19, u'O': 5, u'N': 4, u'S': 1}","InChI=1/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22?/m0/s1/fC12H21N4O5S/h14,17,19H/q+1",2,"[17, 18, 19, 20, 21, 22]","[10.11, 8.42, 2.06, 1.49, 0.85]",C[N+](C)(C)[C@@H](Cc1c[nH]c(=S([O-])C=C([NH3+])C(=O)[O-])[nH]1)C(=O)[O-],"[-3, -2, -1, 0, 1, 2]"
C20995,KEGG,"{u'e-': 244, u'C': 17, u'H': 26, u'O': 8, u'N': 5, u'S': 1}","InChI=1/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+1/t10-,11-,12-,31?/m0/s1/fC17H28N5O8S/h19,21,24,26,28H/q+1",3,"[23, 24, 25, 26, 27, 28, 29, 30]","[13.06, 10.15, 9.07, 3.09, 2.08, 1.58, 1.08]",C[N+](C)(C)[C@@H](Cc1c[nH]c(=S(O)C=C(NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[nH]1)C(=O)[O-],"[-4, -3, -2, -1, 0, 1, 2, 3]"
C21001,KEGG,"{u'e-': 122, u'H': 10, u'C': 12, u'O': 5}","InChI=1/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3",2,"[8, 9, 10]","[8.9, 7.29]",COC1=C(C)C(=O)c2c(cc(O)cc2O)C1=O,"[-2, -1, 0]"
C21002,KEGG,"{u'e-': 198, u'H': 26, u'C': 22, u'O': 5}","InChI=1/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3",2,"[24, 25, 26]","[8.67, 7.05]",COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C,"[-2, -1, 0]"
C21003,KEGG,"{u'e-': 198, u'H': 26, u'C': 22, u'O': 5}","InChI=1/C22H26O5/c1-13(2)7-6-8-14(3)9-10-27-16-11-17-19(18(23)12-16)20(24)15(4)22(26-5)21(17)25/h7,9,11-12,23H,6,8,10H2,1-5H3/b14-9+",1,"[25, 26]",[8.07],COC1=C(C)C(=O)c2c(cc(OC/C=C(\C)/CCC=C(C)C)cc2O)C1=O,"[-1, 0]"
C21004,KEGG,"{u'e-': 106, u'H': 28, u'C': 9, u'N': 4}","InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",3,"[25, 26, 27, 28, 29]","[10.55, 9.78, 8.14, 6.53]",[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+],"[1, 2, 3, 4, 5]"
C21005,KEGG,"{u'e-': 556, u'C': 39, u'H': 64, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,53-54,56,58H,40H2",1,"[63, 64, 65, 66, 67, 68, 69]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\CCCCCCCCO,"[-5, -4, -3, -2, -1, 0, 1]"
C21006,KEGG,"{u'e-': 554, u'C': 39, u'H': 62, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1/f/h41-42,53-54,56,58H,40H2",1,"[61, 62, 63, 64, 65, 66, 67]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\C/C=C\CCCCCO,"[-5, -4, -3, -2, -1, 0, 1]"
C21007,KEGG,"{u'e-': 136, u'H': 15, u'C': 9, u'O': 4, u'N': 5}","InChI=1/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1/f/h11,14H,10H2",2,"[13, 14, 15, 16]","[13.13, 7.82, 1.73]",Nc1nc(=O)c2c(NCC(N2)[C@H](O)[C@@H](O)CO)[nH]1,"[-2, -1, 0, 1]"
C21008,KEGG,"{u'e-': 134, u'H': 13, u'C': 9, u'O': 4, u'N': 5}","InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1/f/h11,14H,10H2",3,"[10, 11, 12, 13, 14]","[13.32, 11.62, 7.62, 0.49]",Nc1nc(=O)c2c(NCC(N2)[C@H](O)[C@@H](O)C=O)[nH]1,"[-3, -2, -1, 0, 1]"
C21015,KEGG,"{u'e-': 124, u'H': 15, u'C': 9, u'O': 5, u'N': 2}","InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1/f/h11,13,15H",1,"[14, 15, 16, 17]","[9.31, 3.9, 2.02]",CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],"[-2, -1, 0, 1]"
C21016,KEGG,"{u'e-': 154, u'H': 18, u'C': 11, u'O': 6, u'N': 3}","InChI=1/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1/f/h13-14,16,19H",2,"[16, 17, 18, 19, 20]","[12.6, 9.31, 3.85, 2.04]",CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],"[-3, -2, -1, 0, 1]"
C21017,KEGG,"{u'e-': 252, u'C': 15, u'H': 23, u'O': 8, u'N': 4, u'P': 2, u'S': 1}","InChI=1/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,12,20H,4-6,8H2,1-3H3,(H4-,16,17,18,21,22,23,24,25)/p+1/fC15H25N4O8P2S/h21-22,24H,16H2/q+1",2,"[21, 22, 23, 24, 25, 26]","[12.34, 7.43, 5.53, 3.22, 1.78]",CCC(O)c1[n+](Cc2cnc(C)nc2N)c(C)c(CCOP(=O)([O-])OP(=O)(O)[O-])s1,"[-3, -2, -1, 0, 1, 2]"
C21026,KEGG,"{u'e-': 92, u'H': 13, u'C': 6, u'O': 2, u'N': 4}","InChI=1/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/f/h8,10-11H,9H2",1,"[12, 13, 14, 15]","[12.4, 4.24, 3.17]",NC(=[NH2+])NCCCC(=[NH2+])C(=O)[O-],"[0, 1, 2, 3]"
C21027,KEGG,"{u'e-': 196, u'C': 11, u'H': 17, u'O': 11, u'N': 1, u'P': 1}","InChI=1/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1/f/h12,16,18-19H",2,"[15, 16, 17, 18, 19, 20]","[13.16, 12.3, 6.3, 3.59, 1.17]",C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])[O-])[C@@H]1NC(=O)C)C(=O)[O-],"[-5, -4, -3, -2, -1, 0]"
C21028,KEGG,"{u'e-': 68, u'H': 8, u'C': 5, u'O': 2, u'N': 2}","InChI=1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m1/s1/f/h6-7H",1,"[7, 8]",[11.7],C[C@@H]1CNC(=O)NC1=O,"[-1, 0]"
C21029,KEGG,"{u'e-': 78, u'H': 9, u'C': 5, u'O': 3, u'N': 2}","InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/t3-/m1/s1/f/h7-8H,6H2",0,"[9, 10]",[4.32],C[C@H](CNC(=O)N)C(=O)[O-],"[-1, 0]"
C21030,KEGG,"{u'e-': 54, u'H': 5, u'C': 4, u'O': 3}","InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m1/s1/f/h6H",0,"[5, 6]",[3.98],C[C@H](C=O)C(=O)[O-],"[-1, 0]"
C21064,KEGG,"{u'e-': 126, u'H': 9, u'C': 6, u'S': 1, u'O': 8}","InChI=1/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1/f/h11H",2,"[7, 8, 9]","[13.11, 11.62]",O[C@H]1[C@H](O)[C@@H](CS(=O)(=O)[O-])OC(=O)[C@@H]1O,"[-3, -2, -1]"
C21065,KEGG,"{u'e-': 94, u'H': 7, u'C': 6, u'O': 2, u'N': 5}","InChI=1/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H2,(H,9,12)(H4,7,8,10,11,13)/f/h8-9,11H,7H2",2,"[5, 6, 7, 8]","[12.48, 7.8, 1.39]",Nc1nc(=O)c2c(NCC(=O)N2)[nH]1,"[-2, -1, 0, 1]"
C21068,KEGG,"{u'e-': 108, u'C': 6, u'H': 9, u'O': 5, u'N': 1, u'P': 1}","InChI=1/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/f/h8-9H",1,"[8, 9, 10, 11]","[7.85, 6.69, 1.69]",[NH3+]Cc1cc(COP(=O)([O-])[O-])co1,"[-2, -1, 0, 1]"
C21069,KEGG,"{u'e-': 148, u'C': 6, u'H': 10, u'O': 8, u'N': 1, u'P': 2}","InChI=1/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/f/h8-9,11H",2,"[8, 9, 10, 11, 12]","[7.96, 7.27, 3.2, 1.76]",[NH3+]Cc1cc(COP(=O)([O-])OP(=O)(O)[O-])co1,"[-3, -2, -1, 0, 1]"
C21070,KEGG,"{u'e-': 200, u'H': 26, u'C': 19, u'O': 5, u'N': 3}","InChI=1/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/f/h22,24H",2,"[24, 25, 26, 27]","[9.33, 7.8, 2.11]",[NH3+]Cc1cc(COc2ccc(CCNC(=O)CCC([NH3+])C(=O)[O-])cc2)co1,"[-1, 0, 1, 2]"
C21071,KEGG,"{u'e-': 284, u'C': 17, u'H': 24, u'O': 14, u'N': 2, u'P': 2}","InChI=1/C17H26N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-14,20H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/t9-,10-,11-,12+,13+,14+/m0/s1/f/h18,24,26H",1,"[23, 24, 25, 26]","[9.96, 3.18, 1.74]",CO[C@H]1C[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O[C@@H](C)C1=O,"[-3, -2, -1, 0]"
C21073,KEGG,"{u'e-': 292, u'C': 18, u'H': 28, u'O': 13, u'N': 3, u'P': 2}","InChI=1/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12+,13-,14-,15-/m1/s1/f/h19,26,28H",3,"[25, 26, 27, 28, 29, 30]","[13.98, 9.96, 7.32, 3.18, 1.74]",C[C@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C21074,KEGG,"{u'e-': 292, u'C': 18, u'H': 28, u'O': 13, u'N': 3, u'P': 2}","InChI=1/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13+,14+,15+/m0/s1/f/h19,26,28H",3,"[25, 26, 27, 28, 29, 30]","[13.98, 9.96, 7.32, 3.18, 1.74]",C[C@@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O,"[-4, -3, -2, -1, 0, 1]"
C21075,KEGG,"{u'e-': 94, u'H': 12, u'C': 10, u'O': 1, u'N': 2}","InChI=1/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/f/h13H",2,"[10, 11, 12]","[11.4, 7.2]",CN1CCC=C1c1c[nH]c(=O)cc1,"[-2, -1, 0]"
C21078,KEGG,"{u'e-': 102, u'H': 14, u'C': 12, u'O': 2}","InChI=1/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+",0,[14],[],CC(=C/C=C/C(=C/C=CC=O)/C)C=O,[0]
C21079,KEGG,"{u'e-': 126, u'H': 10, u'C': 9, u'O': 6, u'N': 2}","InChI=1/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H",3,"[7, 8, 9, 10]","[13.99, 12.57, 9.7]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)n1ccc(=O)[nH]c1=O,"[-3, -2, -1, 0]"
C21080,KEGG,"{u'e-': 120, u'H': 23, u'C': 12, u'O': 3}","InChI=1/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H",0,"[23, 24]",[4.71],CCCCCC(O)CCCCCC(=O)[O-],"[-1, 0]"
C21081,KEGG,"{u'e-': 470, u'C': 28, u'H': 36, u'O': 19, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,43-44,46,48H,29H2",2,"[34, 35, 36, 37, 38, 39, 40, 41]","[11.77, 9.75, 5.9, 4.0, 3.19, 1.9, 0.82]",CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1c(O)ccc(O)c1,"[-6, -5, -4, -3, -2, -1, 0, 1]"
C21084,KEGG,"{u'e-': 242, u'H': 46, u'C': 30, u'O': 2}","InChI=1/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+",2,"[44, 45, 46]","[11.02, 9.16]",CC(C)CCCC(C)CCCC(C)CCCC(=CCc1c(O)c2ccccc2c(O)c1)C,"[-2, -1, 0]"
C21085,KEGG,"{u'e-': 96, u'H': 9, u'C': 9, u'O': 4}","InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/b6-5-/t7-/m0/s1/f/h12H",0,"[9, 10]",[3.23],O[C@@H]1CCC(=CC(=O)C(=O)[O-])C=C1,"[-1, 0]"
C21086,KEGG,"{u'e-': 104, u'H': 9, u'C': 9, u'O': 5}","InChI=1/C9H10O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h3,5,7-8,10H,1-2H2,(H,12,13)/b4-3+/t5-,7-,8+/m1/s1/f/h12H",0,"[9, 10]",[2.96],O[C@@H]1CCC(=CC(=O)C(=O)[O-])[C@H]2O[C@@H]12,"[-1, 0]"
C21087,KEGG,"{u'e-': 106, u'H': 11, u'C': 9, u'O': 5}","InChI=1/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/t4-,5+,7+,8-/m0/s1/f/h12H",0,"[11, 12]",[3.08],O[C@@H]1CC[C@@H](CC(=O)C(=O)[O-])[C@H]2O[C@@H]12,"[-1, 0]"
C21088,KEGG,"{u'e-': 110, u'H': 8, u'C': 6, u'O': 8}","InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1/f/h11,13H",2,"[6, 7, 8, 9, 10]","[13.34, 12.6, 3.54, 2.83]",O[C@@H]([C@@H](O)[C@@H](O)C(=O)[O-])[C@@H](O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C21089,KEGG,"{u'e-': 462, u'C': 27, u'H': 42, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1/f/h29-30,41-42,44,46H,28H2",1,"[41, 42, 43, 44, 45, 46, 47]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C21090,KEGG,"{u'e-': 452, u'C': 27, u'H': 40, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,40-41,43,45H,28H2",1,"[39, 40, 41, 42, 43, 44, 45]","[12.61, 5.9, 4.01, 3.19, 1.9, 0.82]",CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1]"
C21091,KEGG,"{u'e-': 100, u'H': 6, u'C': 6, u'O': 7}","InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m1/s1/f/h10,12H",1,"[5, 6, 7, 8]","[13.22, 3.34, 2.5]",O[C@H](CC(=O)C(=O)[O-])[C@H](O)C(=O)[O-],"[-3, -2, -1, 0]"
C21092,KEGG,"{u'e-': 72, u'H': 13, u'C': 6, u'O': 2, u'N': 1}","InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H",1,"[12, 13, 14]","[9.59, 2.79]",CC[C@H](C)[C@@H]([NH3+])C(=O)[O-],"[-1, 0, 1]"
C21094,KEGG,"{u'e-': 254, u'C': 9, u'H': 12, u'O': 13, u'N': 5, u'P': 3}","InChI=1/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m0/s1/f/h11,14,18-19,21,23H,10H2",3,"[9, 10, 11, 12, 13, 14, 15, 16]","[12.8, 7.84, 7.21, 3.3, 2.53, 0.98, 0.15]",Nc1nc2c(N=C(CN2)[C@H](O)[C@@H](O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1,"[-7, -6, -5, -4, -3, -2, -1, 0]"
C21095,KEGG,"{u'e-': 100, u'H': 7, u'C': 6, u'O': 7}","InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1/f/h10H",3,"[4, 5, 6, 7, 8]","[13.93, 13.1, 11.62, 3.06]",O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C21100,KEGG,"{u'e-': 138, u'H': 36, u'C': 12, u'N': 5}","InChI=1/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2",4,"[32, 33, 34, 35, 36, 37]","[10.66, 10.02, 9.15, 7.25, 6.37]",[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+],"[1, 2, 3, 4, 5, 6]"
C21102,KEGG,"{u'e-': 132, u'H': 12, u'C': 10, u'O': 4, u'N': 4}","InChI=1/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1/f/h12H",2,"[10, 11, 12, 13]","[12.48, 8.93, 0.58]",C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O,"[-2, -1, 0, 1]"
C21103,KEGG,"{u'e-': 88, u'H': 2, u'C': 6, u'O': 2, u'Cl': 2}",InChI=1/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,0,[2],[],ClC1=CC(=O)C=C(Cl)C1=O,[0]
C21104,KEGG,"{u'e-': 88, u'H': 2, u'C': 6, u'O': 2, u'Cl': 2}",InChI=1/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,0,[2],[],ClC1=CC(=O)C(=CC1=O)Cl,[0]
C21105,KEGG,"{u'e-': 80, u'H': 2, u'C': 6, u'O': 3, u'Cl': 1}","InChI=1/C6H3ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",0,"[2, 3]",[4.92],[O-]C1=CC(=O)C(=CC1=O)Cl,"[-1, 0]"
C21106,KEGG,"{u'e-': 224, u'H': 48, u'C': 28, u'O': 1}","InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23?,24+,25-,26-,27-,28+/m0/s1",0,[48],[],CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C21107,KEGG,"{u'e-': 160, u'H': 13, u'C': 11, u'O': 8, u'P': 1}","InChI=1/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/t8-,9-,10-,11+/m1/s1/f/h15-16H",2,"[11, 12, 13, 14, 15]","[12.77, 9.47, 6.25, 1.23]",O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)([O-])[O-])c1ccc(O)cc1,"[-4, -3, -2, -1, 0]"
C21109,KEGG,"{u'e-': 116, u'H': 8, u'C': 10, u'N': 2, u'Cl': 2}","InChI=1/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2",0,"[8, 9]",[1.99],Nc1c(cccc1Cl)c1c[nH]cc1Cl,"[0, 1]"
C21110,KEGG,"{u'e-': 100, u'H': 9, u'C': 10, u'N': 2, u'Cl': 1}","InChI=1/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2",0,"[9, 10]",[2.44],Nc1c(cccc1Cl)c1c[nH]cc1,"[0, 1]"
C21113,KEGG,"{u'e-': 176, u'C': 11, u'H': 15, u'O': 8, u'N': 2, u'P': 1}","InChI=1/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h17-18H,12H2",1,"[14, 15, 16, 17]","[12.56, 6.25, 1.24]",NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,"[-3, -2, -1, 0]"
C21117,KEGG,"{u'e-': 362, u'H': 63, u'C': 40, u'O': 3, u'N': 5}","InChI=1/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23-,24-,25+,26-,27+,28-,29-,31-,32-,35-,37+,38+,39-,40-/m1/s1/f/h41H2",1,"[62, 63, 64]","[12.48, 3.92]",C[C@H](CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-1, 0, 1]"
C21118,KEGG,"{u'e-': 302, u'H': 60, u'C': 35, u'O': 4}","InChI=1/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30?,32+,33+,34-,35-/m1/s1",2,"[58, 59, 60]","[12.95, 11.31]",C[C@H](CC[C@H]1OC(O)[C@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-2, -1, 0]"
C21119,KEGG,"{u'e-': 304, u'H': 62, u'C': 35, u'O': 4}","InChI=1/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1",1,"[61, 62]",[12.91],C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-1, 0]"
C21120,KEGG,"{u'e-': 412, u'H': 75, u'C': 43, u'O': 9, u'N': 1}","InChI=1/C43H75NO9/c1-24(10-11-28(47)35(49)29(48)23-52-38-34(44-25(2)46)37(51)36(50)30(22-45)53-38)26-14-19-40(5)27(26)15-20-42(7)32(40)12-13-33-41(6)18-9-17-39(3,4)31(41)16-21-43(33,42)8/h24,26-38,45,47-51H,9-23H2,1-8H3,(H,44,46)/t24-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37-,38-,40+,41+,42-,43-/m1/s1/f/h44H",4,"[71, 72, 73, 74, 75]","[13.93, 13.22, 12.74, 12.16]",C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-4, -3, -2, -1, 0]"
C21121,KEGG,"{u'e-': 390, u'H': 74, u'C': 41, u'O': 8, u'N': 1}","InChI=1/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41-/m1/s1",4,"[70, 71, 72, 73, 74]","[13.93, 13.17, 12.61, 8.13]",C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-3, -2, -1, 0, 1]"
C21122,KEGG,"{u'e-': 390, u'H': 74, u'C': 41, u'O': 8, u'N': 1}","InChI=1/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1",4,"[70, 71, 72, 73, 74]","[13.42, 12.83, 11.93, 8.17]",C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]1[C@H]([NH3+])[C@@H](O)[C@H](O)[C@]1(O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-3, -2, -1, 0, 1]"
C21123,KEGG,"{u'e-': 304, u'H': 64, u'C': 35, u'O': 3, u'N': 1}","InChI=1/C35H63NO3/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,37-39H,8-21,36H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1",2,"[62, 63, 64]","[13.06, 8.91]",C[C@H](CC[C@@H](O)[C@@H](O)[C@@H](O)C[NH3+])[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C,"[-1, 0, 1]"
C21124,KEGG,"{u'e-': 106, u'H': 10, u'C': 11, u'O': 2, u'N': 2}","InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/f/h14H",0,"[10, 11, 12]","[4.5, 3.48]",[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12,"[0, 1, 2]"
C80001,KEGG,"{u'e-': 90, u'H': 11, u'C': 7, u'O': 2, u'N': 3}","InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/p+1/t6-/m0/s1",1,"[10, 11, 12, 13]","[9.25, 5.99, 1.96]",Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1,"[-1, 0, 1, 2]"
C80002,KEGG,"{u'e-': 58, u'H': 5, u'C': 6, u'Cl': 1}",InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,0,[5],[],Clc1ccccc1,[0]
C80003,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H,0,[4],[],Clc1ccccc1Cl,[0]
C80004,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,0,[4],[],Clc1cc(Cl)ccc1,[0]
C80005,KEGG,"{u'e-': 74, u'H': 4, u'C': 6, u'Cl': 2}",InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,0,[4],[],Clc1ccc(Cl)cc1,[0]
C80006,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'Cl': 3}",InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H,0,[3],[],Clc1cccc(Cl)c1Cl,[0]
C80007,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'Cl': 3}",InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,0,[3],[],Clc1cc(Cl)c(Cl)cc1,[0]
C80008,KEGG,"{u'e-': 90, u'H': 3, u'C': 6, u'Cl': 3}",InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H,0,[3],[],Clc1cc(Cl)cc(Cl)c1,[0]
C80009,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'Cl': 4}",InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,0,[2],[],Clc1c(Cl)c(Cl)c(Cl)cc1,[0]
C80010,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'Cl': 4}",InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,0,[2],[],Clc1cc(Cl)c(Cl)c(Cl)c1,[0]
C80011,KEGG,"{u'e-': 106, u'H': 2, u'C': 6, u'Cl': 4}",InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,0,[2],[],Clc1cc(Cl)c(Cl)cc1Cl,[0]
C80012,KEGG,"{u'e-': 122, u'H': 1, u'C': 6, u'Cl': 5}",InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,0,[1],[],Clc1cc(Cl)c(Cl)c(Cl)c1Cl,[0]
C80013,KEGG,"{u'e-': 138, u'C': 6, u'Cl': 6}",InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,0,[0],[],Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[0]
C80014,KEGG,"{u'e-': 80, u'H': 4, u'C': 7, u'O': 2, u'Cl': 1}","InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.9],[O-]C(=O)c1cc(Cl)ccc1,"[-1, 0]"
C80015,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)",0,"[3, 4]",[2.92],[O-]C(=O)c1c(Cl)c(Cl)ccc1,"[-1, 0]"
C80016,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)",0,"[3, 4]",[2.88],[O-]C(=O)c1c(Cl)ccc(Cl)c1,"[-1, 0]"
C80017,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",0,"[3, 4]",[2.06],[O-]C(=O)c1c(Cl)cccc1Cl,"[-1, 0]"
C80018,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)",0,"[3, 4]",[3.93],[O-]C(=O)c1cc(Cl)c(Cl)cc1,"[-1, 0]"
C80019,KEGG,"{u'e-': 96, u'H': 3, u'C': 7, u'O': 2, u'Cl': 2}","InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",0,"[3, 4]",[3.72],[O-]C(=O)c1cc(Cl)cc(Cl)c1,"[-1, 0]"
C80020,KEGG,"{u'e-': 112, u'H': 2, u'C': 7, u'O': 2, u'Cl': 3}","InChI=1S/C7H3Cl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)",0,"[2, 3]",[2.73],[O-]C(=O)c1c(Cl)c(Cl)cc(Cl)c1,"[-1, 0]"
C80021,KEGG,"{u'e-': 112, u'H': 2, u'C': 7, u'O': 2, u'Cl': 3}","InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)",0,"[2, 3]",[3.78],[O-]C(=O)c1cc(Cl)c(Cl)c(Cl)c1,"[-1, 0]"
C80022,KEGG,"{u'e-': 98, u'H': 4, u'C': 7, u'O': 2, u'Br': 1}","InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.25],[O-]C(=O)c1ccccc1Br,"[-1, 0]"
C80023,KEGG,"{u'e-': 98, u'H': 4, u'C': 7, u'O': 2, u'Br': 1}","InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.93],[O-]C(=O)c1cc(Br)ccc1,"[-1, 0]"
C80024,KEGG,"{u'e-': 98, u'H': 4, u'C': 7, u'O': 2, u'Br': 1}","InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[4.04],[O-]C(=O)c1ccc(Br)cc1,"[-1, 0]"
C80025,KEGG,"{u'I': 1, u'H': 4, u'C': 7, u'e-': 116, u'O': 2}","InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.3],[O-]C(=O)c1ccccc1I,"[-1, 0]"
C80026,KEGG,"{u'I': 1, u'H': 4, u'C': 7, u'e-': 116, u'O': 2}","InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[3.94],[O-]C(=O)c1cc(I)ccc1,"[-1, 0]"
C80027,KEGG,"{u'I': 1, u'H': 4, u'C': 7, u'e-': 116, u'O': 2}","InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",0,"[4, 5]",[4.05],[O-]C(=O)c1ccc(I)cc1,"[-1, 0]"
C80028,KEGG,"{u'e-': 88, u'C': 7, u'Cl': 1, u'H': 5, u'O': 2, u'N': 1}","InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",0,"[5, 6, 7]","[4.57, 1.26]",Nc1c(cc(Cl)cc1)C(=O)[O-],"[-1, 0, 1]"
C80029,KEGG,"{u'e-': 88, u'H': 4, u'C': 7, u'O': 3, u'Cl': 1}","InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",1,"[3, 4, 5]","[12.58, 2.59]",Oc1c(cc(Cl)cc1)C(=O)[O-],"[-2, -1, 0]"
C80030,KEGG,"{u'e-': 88, u'H': 6, u'C': 8, u'O': 2, u'Cl': 1}","InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",0,"[6, 7]",[3.77],Cc1c(cc(Cl)cc1)C(=O)[O-],"[-1, 0]"
C80031,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H",1,"[3, 4]",[7.36],Oc1cccc(Cl)c1Cl,"[-1, 0]"
C80032,KEGG,"{u'e-': 82, u'H': 4, u'C': 6, u'O': 1, u'Cl': 2}","InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",1,"[3, 4]",[8.06],Oc1cc(Cl)cc(Cl)c1,"[-1, 0]"
C80033,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H",0,"[2, 3]",[6.95],[O-]c1c(Cl)c(Cl)c(Cl)cc1,"[-1, 0]"
C80034,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H",0,"[2, 3]",[6.83],[O-]c1c(Cl)cc(Cl)c(Cl)c1,"[-1, 0]"
C80035,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",0,"[2, 3]",[5.99],[O-]c1c(Cl)cc(Cl)cc1Cl,"[-1, 0]"
C80036,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H",0,"[2, 3]",[6.62],[O-]c1cc(Cl)cc(Cl)c1Cl,"[-1, 0]"
C80037,KEGG,"{u'e-': 98, u'H': 2, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H",0,"[2, 3]",[5.86],[O-]c1c(Cl)ccc(Cl)c1Cl,"[-1, 0]"
C80038,KEGG,"{u'e-': 98, u'H': 3, u'C': 6, u'O': 1, u'Cl': 3}","InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",1,"[2, 3]",[7.75],Oc1cc(Cl)c(Cl)c(Cl)c1,"[-1, 0]"
C80039,KEGG,"{u'e-': 114, u'H': 1, u'C': 6, u'O': 1, u'Cl': 4}","InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H",0,"[1, 2]",[6.33],[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1,"[-1, 0]"
C80040,KEGG,"{u'e-': 114, u'H': 1, u'C': 6, u'O': 1, u'Cl': 4}","InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H",0,"[1, 2]",[5.49],[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl,"[-1, 0]"
C80041,KEGG,"{u'e-': 114, u'H': 1, u'C': 6, u'O': 1, u'Cl': 4}","InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H",0,"[1, 2]",[5.25],[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl,"[-1, 0]"
C80042,KEGG,"{u'e-': 130, u'C': 6, u'O': 1, u'Cl': 5}",InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,0,"[0, 1]",[4.98],[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"[-1, 0]"
C80043,KEGG,"{u'e-': 26, u'H': 3, u'C': 1, u'Cl': 1}",InChI=1S/CH3Cl/c1-2/h1H3,0,[3],[],CCl,[0]
C80045,KEGG,"{u'e-': 18, u'H': 6, u'C': 2}",InChI=1S/C2H6/c1-2/h1-2H3,0,[6],[],CC,[0]
C80046,KEGG,"{u'e-': 82, u'H': 2, u'C': 2, u'Cl': 4}",InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,0,[2],[],ClC(Cl)C(Cl)Cl,[0]
C80047,KEGG,"{u'e-': 26, u'H': 8, u'C': 3}","InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",0,[8],[],CCC,[0]
C80048,KEGG,"{u'e-': 42, u'H': 7, u'C': 3, u'Cl': 1}","InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3",0,[7],[],CCCCl,[0]
C80049,KEGG,"{u'e-': 58, u'H': 6, u'C': 3, u'Cl': 2}",InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2,0,[6],[],ClCCCCl,[0]
C80050,KEGG,"{u'e-': 34, u'H': 10, u'C': 4}","InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",0,[10],[],CCCC,[0]
C80051,KEGG,"{u'e-': 50, u'H': 9, u'C': 4, u'Cl': 1}","InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3",0,[9],[],CCCCCl,[0]
C80052,KEGG,"{u'e-': 50, u'H': 9, u'C': 4, u'Cl': 1}","InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",0,[9],[],CCC(C)Cl,[0]
C80053,KEGG,"{u'e-': 42, u'H': 12, u'C': 5}","InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",0,[12],[],CCCCC,[0]
C80054,KEGG,"{u'e-': 58, u'H': 11, u'C': 5, u'Cl': 1}","InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3",0,[11],[],CCCCCCl,[0]
C80055,KEGG,"{u'e-': 42, u'H': 9, u'C': 3, u'O': 1, u'N': 1}","InChI=1S/C3H10NO/c1-4(2,3)5/h5H,1-3H3/q+1",0,"[9, 10]",[4.66],C[N+](C)(C)[O-],"[0, 1]"
C80056,KEGG,"{u'e-': 128, u'C': 9, u'H': 19, u'O': 2, u'N': 1, u'S': 2}","InChI=1/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)",2,"[17, 18, 19, 20]","[10.07, 8.32, 4.35]",[NH3+]CSCCC(S)CCCCC(=O)[O-],"[-2, -1, 0, 1]"
C80057,KEGG,"{u'e-': 344, u'C': 22, u'H': 27, u'O': 14, u'N': 6, u'P': 2}","InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/p+1/fC22H29N6O14P2/h34,36H,23H2/q+1",3,"[24, 25, 26, 27, 28, 29, 30]","[13.76, 12.62, 11.67, 5.0, 3.26, 1.86]",CC(=O)c1c[n+](ccc1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O,"[-4, -3, -2, -1, 0, 1, 2]"
C80058,KEGG,"{u'e-': 346, u'C': 22, u'H': 28, u'O': 14, u'N': 6, u'P': 2}","InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/f/h34,36H,23H2",2,"[26, 27, 28, 29, 30, 31]","[12.9, 12.28, 5.0, 3.26, 1.86]",CC(=O)C1=CN(C=CC1)C1OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2O)n2cnc3c(N)ncnc23)C(O)C1O,"[-4, -3, -2, -1, 0, 1]"
C80059,KEGG,{},,0,[0],[],,[0]
C80060,KEGG,{},,0,[0],[],,[0]
C80061,KEGG,"{u'e-': 40, u'H': 8, u'C': 4, u'O': 1}","InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",0,[8],[],CC(C)C=O,[0]
C80062,KEGG,"{u'e-': 80, u'H': 10, u'C': 5, u'O': 5}","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3-4,6-9H,1-2H2",2,"[8, 9, 10]","[13.13, 11.29]",OCC(O)C(=O)C(O)CO,"[-2, -1, 0]"
C80063,KEGG,"{u'e-': 160, u'H': 8, u'C': 5, u'O': 11, u'P': 2}","InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3-4,6-7H,1-2H2,(H2,9,10,11)(H2,12,13,14)",2,"[6, 7, 8, 9, 10, 11, 12]","[12.98, 12.25, 6.71, 6.11, 1.68, 1.08]",OC(COP(=O)([O-])[O-])C(=O)C(O)COP(=O)([O-])[O-],"[-6, -5, -4, -3, -2, -1, 0]"
C80064,KEGG,"{u'e-': 102, u'H': 9, u'C': 6, u'O': 7}","InChI=1S/C6H10O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3,7-9,13H,1-2H2,(H,11,12)",2,"[7, 8, 9, 10]","[12.19, 11.0, 3.08]",OCC(O)C(=O)C(O)(CO)C(=O)[O-],"[-3, -2, -1, 0]"
C80065,KEGG,"{u'e-': 182, u'H': 7, u'C': 6, u'O': 13, u'P': 2}","InChI=1S/C6H12O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3,7,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)",2,"[5, 6, 7, 8, 9, 10, 11, 12]","[12.68, 11.37, 6.73, 6.12, 3.23, 1.62, 1.02]",OC(COP(=O)([O-])[O-])C(=O)C(O)(COP(=O)([O-])[O-])C(=O)[O-],"[-7, -6, -5, -4, -3, -2, -1, 0]"
C80066,KEGG,"{u'e-': 96, u'H': 5, u'C': 3, u'O': 7, u'P': 1}","InChI=1S/C3H7O7P/c4-1-2(5)3(6)10-11(7,8)9/h2,4-5H,1H2,(H2,7,8,9)",1,"[4, 5, 6, 7]","[11.95, 6.35, 1.32]",OCC(O)C(=O)OP(=O)([O-])[O-],"[-3, -2, -1, 0]"
C80067,KEGG,{},,0,[0],[],,[0]
C80068,KEGG,"{u'e-': 136, u'H': 15, u'C': 8, u'O': 9}","InChI=1S/C8H16O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-7,9-15H,1H2,(H,16,17)",3,"[12, 13, 14, 15, 16]","[13.54, 12.96, 12.37, 3.38]",OCC(O)C(O)C(O)C(O)C(O)C(O)C(=O)[O-],"[-4, -3, -2, -1, 0]"
C80069,KEGG,"{u'e-': 128, u'C': 9, u'H': 19, u'O': 2, u'N': 1, u'S': 2}","InChI=1S/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)",2,"[17, 18, 19, 20]","[10.07, 8.32, 4.35]",[NH3+]CSCCC(S)CCCCC(=O)[O-],"[-2, -1, 0, 1]"
C90010,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1",1,"[30, 31, 32]","[13.66, 4.48]",CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)[O-],"[-2, -1, 0]"
C90029,KEGG,"{u'e-': 622, u'C': 47, u'H': 82, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1",0,"[82, 83, 84, 85, 86, 87, 88, 89]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C90040,KEGG,"{u'e-': 434, u'C': 44, u'H': 84, u'O': 8, u'N': 1, u'P': 1}","InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",0,"[84, 85]",[1.86],CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC,"[0, 1]"
C90041,KEGG,"{u'e-': 346, u'H': 72, u'C': 39, u'O': 5}","InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-",0,[72],[],CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,[0]
C90073,KEGG,"{u'e-': 186, u'C': 9, u'H': 16, u'O': 8, u'N': 5, u'P': 1}","InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1",2,"[14, 15, 16, 17, 18, 19]","[13.14, 10.53, 6.55, 5.38, 1.49]",Nc1nc(=O)c(N)c(NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])[nH]1,"[-4, -3, -2, -1, 0, 1]"
C90091,KEGG,"{u'e-': 144, u'H': 32, u'C': 16, u'O': 2}","InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3",1,"[31, 32]",[13.63],CCCCCCCCCCCCCCC(O)C=O,"[-1, 0]"
C90092,KEGG,"{u'e-': 94, u'H': 10, u'C': 7, u'O': 5}","InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2",1,"[9, 10, 11, 12]","[13.73, 5.57, 3.63]",CC(C)C(O)(CC(=O)[O-])C(=O)[O-],"[-3, -2, -1, 0]"
C90094,KEGG,"{u'e-': 50, u'H': 12, u'C': 5, u'O': 1}","InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",0,[12],[],CCC(C)CO,[0]
C90096,KEGG,"{u'e-': 72, u'H': 14, u'C': 7, u'O': 2}","InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3",0,[14],[],CCC(C)COC(=O)C,[0]
C90126,KEGG,"{u'e-': 102, u'H': 13, u'C': 8, u'O': 5}","InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1",1,"[12, 13, 14]","[12.48, 4.17]",COC(=O)C(O)C(C(C)C)C(=O)[O-],"[-2, -1, 0]"
C90131,KEGG,"{u'e-': 590, u'C': 43, u'H': 74, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/m1/s1",0,"[74, 75, 76, 77, 78, 79, 80, 81]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C90132,KEGG,"{u'e-': 574, u'C': 41, u'H': 70, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1",0,"[70, 71, 72, 73, 74, 75, 76, 77]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C90134,KEGG,"{u'e-': 606, u'C': 45, u'H': 78, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1",0,"[78, 79, 80, 81, 82, 83, 84, 85]","[6.13, 5.57, 4.89, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C90138,KEGG,"{u'e-': 588, u'C': 43, u'H': 72, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1",1,"[71, 72, 73, 74, 75, 76, 77, 78, 79]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C90139,KEGG,"{u'e-': 620, u'C': 47, u'H': 80, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1",1,"[79, 80, 81, 82, 83, 84, 85, 86, 87]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C90140,KEGG,"{u'e-': 572, u'C': 41, u'H': 68, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1",1,"[67, 68, 69, 70, 71, 72, 73, 74, 75]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C90144,KEGG,"{u'e-': 604, u'C': 45, u'H': 76, u'O': 18, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1",1,"[75, 76, 77, 78, 79, 80, 81, 82, 83]","[9.86, 6.11, 5.54, 4.88, 3.79, 3.12, 1.9, 0.82]",CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-5, -4, -3, -2, -1, 0, 1, 2, 3]"
C90151,KEGG,"{u'e-': 416, u'H': 7, u'C': 6, u'O': 30, u'P': 8}","InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.47, 6.03, 5.66, 5.22, 1.4, 0.95, 0.59, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])OP(=O)([O-])[O-],"[-13, -12, -11, -10, -9, -8, -7, -6, -5]"
C90162,KEGG,"{u'e-': 376, u'H': 7, u'C': 6, u'O': 27, u'P': 7}","InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.44, 6.0, 5.64, 5.21, 1.38, 0.94, 0.58, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-12, -11, -10, -9, -8, -7, -6, -5, -4]"
C90181,KEGG,"{u'e-': 416, u'H': 7, u'C': 6, u'O': 30, u'P': 8}","InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.47, 6.03, 5.66, 5.22, 1.4, 0.95, 0.59, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])OP(=O)([O-])[O-],"[-13, -12, -11, -10, -9, -8, -7, -6, -5]"
C90205,KEGG,"{u'e-': 376, u'H': 7, u'C': 6, u'O': 27, u'P': 7}","InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1",0,"[7, 8, 9, 10, 11, 12, 13, 14, 15]","[6.44, 6.0, 5.64, 5.21, 1.38, 0.94, 0.58, 0.14]",OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-],"[-12, -11, -10, -9, -8, -7, -6, -5, -4]"
C90273,KEGG,"{u'e-': 224, u'H': 51, u'C': 26, u'O': 2}","InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1",0,"[51, 52]",[4.95],CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"[-1, 0]"
C90316,KEGG,"{u'e-': 200, u'C': 9, u'H': 13, u'O': 10, u'N': 3, u'P': 2}","InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",2,"[11, 12, 13, 14, 15, 16, 17]","[13.99, 7.44, 5.98, 3.32, 2.61, 1.72]",Nc1nc(=O)n(cc1)[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)[O-])O1,"[-4, -3, -2, -1, 0, 1, 2]"
C90323,KEGG,"{u'e-': 470, u'H': 82, u'C': 50, u'O': 7, u'P': 2}","InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)",1,"[81, 82, 83, 84]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90325,KEGG,"{u'e-': 184, u'H': 31, u'C': 20, u'O': 4}","InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1",0,"[31, 32]",[4.65],CCCCC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)CCCC(=O)[O-],"[-1, 0]"
C90335,KEGG,"{u'e-': 926, u'H': 178, u'C': 110, u'O': 7, u'P': 2}","InChI=1S/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)",1,"[177, 178, 179, 180]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90336,KEGG,"{u'e-': 546, u'H': 98, u'C': 60, u'O': 7, u'P': 2}","InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)",1,"[97, 98, 99, 100]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90347,KEGG,"{u'e-': 370, u'H': 78, u'C': 46, u'O': 2}","InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1",0,[78],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@H]23)C1,[0]
C90348,KEGG,"{u'e-': 354, u'H': 74, u'C': 44, u'O': 2}","InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1",0,[74],[],CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@H]23)C1,[0]
C90350,KEGG,"{u'e-': 220, u'H': 44, u'C': 28, u'O': 1}","InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1",0,[44],[],CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[0]
C90352,KEGG,"{u'e-': 306, u'H': 54, u'C': 34, u'O': 6}","InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1",2,"[52, 53, 54]","[13.2, 12.21]",CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-2, -1, 0]"
C90354,KEGG,"{u'e-': 368, u'H': 76, u'C': 46, u'O': 2}","InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1",0,[76],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)/C=C/[C@H](C)C(C)C,[0]
C90366,KEGG,"{u'e-': 370, u'H': 78, u'C': 46, u'O': 2}","InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35,37-39,41-42H,4,8-14,17-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,45+,46-/m1/s1",0,[78],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@H]32)[C@H](C)CCC(=C)C(C)C)C1,[0]
C90388,KEGG,"{u'e-': 928, u'C': 71, u'H': 120, u'O': 42, u'N': 2, u'P': 2}","InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1",4,"[116, 117, 118, 119, 120, 121, 122, 123, 124]","[13.22, 12.7, 12.31, 11.86, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C90389,KEGG,"{u'e-': 1530, u'C': 113, u'H': 190, u'O': 77, u'N': 2, u'P': 2}","InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)71(141)89(53(32-125)175-101)180-100-58(114-42(7)128)70(140)90(52(31-124)174-100)181-110-88(158)96(69(139)57(179-110)36-164-103-85(155)95(184-107-84(154)79(149)92(55(34-127)177-107)183-105-81(151)73(143)61(131)45(24-117)167-105)68(138)56(178-103)35-163-102-83(153)78(148)91(54(33-126)176-102)182-104-80(150)72(142)60(130)44(23-116)166-104)187-112-99(77(147)65(135)48(27-120)172-112)190-113-98(76(146)64(134)49(28-121)173-113)189-109-86(156)93(66(136)50(29-122)170-109)185-108-87(157)94(67(137)51(30-123)169-108)186-111-97(75(145)63(133)47(26-119)171-111)188-106-82(152)74(144)62(132)46(25-118)168-106/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19+/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82-,83+,84+,85+,86+,87-,88+,89-,90-,91-,92-,93+,94+,95+,96+,97-,98+,99+,100+,101-,102+,103+,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-/m1/s1",4,"[186, 187, 188, 189, 190, 191, 192, 193, 194]","[12.96, 12.53, 12.18, 11.76, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C90390,KEGG,"{u'e-': 1014, u'C': 77, u'H': 130, u'O': 47, u'N': 2, u'P': 2}","InChI=1S/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/b32-15+,33-17+,34-19+/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76-,77-/m1/s1",4,"[126, 127, 128, 129, 130, 131, 132, 133, 134]","[12.97, 12.54, 12.19, 11.76, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C90391,KEGG,"{u'e-': 1444, u'C': 107, u'H': 180, u'O': 72, u'N': 2, u'P': 2}","InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)68(133)85(51(31-118)165-96)170-95-56(108-41(7)121)67(132)86(50(30-117)164-95)171-105-84(149)92(177-106-94(73(138)62(127)46(26-113)162-106)179-107-93(72(137)61(126)47(27-114)163-107)178-104-83(148)90(64(129)49(29-116)161-104)176-103-82(147)89(63(128)48(28-115)160-103)174-101-78(143)71(136)60(125)45(25-112)159-101)66(131)55(169-105)35-155-98-81(146)91(175-102-80(145)75(140)88(53(33-120)167-102)173-100-77(142)70(135)59(124)44(24-111)158-100)65(130)54(168-98)34-154-97-79(144)74(139)87(52(32-119)166-97)172-99-76(141)69(134)58(123)43(23-110)157-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/b37-15+,38-17+,39-19+/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96-,97+,98+,99-,100-,101-,102-,103-,104-,105+,106-,107-/m1/s1",4,"[176, 177, 178, 179, 180, 181, 182, 183, 184]","[12.96, 12.53, 12.18, 11.76, 5.8, 5.2, 3.19, 1.74]",CC(CCOP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"[-6, -5, -4, -3, -2, -1, 0, 1, 2]"
C90411,KEGG,"{u'e-': 888, u'H': 170, u'C': 105, u'O': 7, u'P': 2}","InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)",1,"[169, 170, 171, 172]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90412,KEGG,"{u'e-': 736, u'H': 138, u'C': 85, u'O': 7, u'P': 2}","InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)",1,"[137, 138, 139, 140]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90413,KEGG,"{u'e-': 356, u'H': 58, u'C': 35, u'O': 7, u'P': 2}","InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)",1,"[57, 58, 59, 60]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90414,KEGG,"{u'e-': 614, u'C': 47, u'H': 82, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1",0,"[82, 83, 84, 85, 86, 87, 88, 89, 90]","[6.45, 5.81, 5.01, 4.27, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C90418,KEGG,"{u'e-': 698, u'H': 130, u'C': 80, u'O': 7, u'P': 2}","InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)",1,"[129, 130, 131, 132]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90419,KEGG,"{u'e-': 318, u'H': 50, u'C': 30, u'O': 7, u'P': 2}","InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)",1,"[49, 50, 51, 52]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90427,KEGG,"{u'e-': 850, u'H': 162, u'C': 100, u'O': 7, u'P': 2}","InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)",1,"[161, 162, 163, 164]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90437,KEGG,"{u'e-': 526, u'C': 50, u'H': 99, u'O': 13, u'N': 1, u'P': 1}","InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1",3,"[96, 97, 98, 99, 100, 101, 102]","[13.72, 13.0, 12.36, 3.93, 2.05, 1.4]",CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2]"
C90438,KEGG,"{u'e-': 526, u'C': 50, u'H': 99, u'O': 13, u'N': 1, u'P': 1}","InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1",3,"[96, 97, 98, 99, 100, 101, 102]","[13.72, 13.0, 12.36, 3.93, 2.05, 1.4]",CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2]"
C90439,KEGG,"{u'e-': 526, u'C': 50, u'H': 99, u'O': 13, u'N': 1, u'P': 1}","InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1",3,"[96, 97, 98, 99, 100, 101, 102]","[13.72, 13.0, 12.36, 3.93, 2.05, 1.4]",CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC,"[-4, -3, -2, -1, 0, 1, 2]"
C90444,KEGG,"{u'e-': 64, u'H': 12, u'C': 6, u'O': 2}","InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3",0,[12],[],CC(C)COC(=O)C,[0]
C90445,KEGG,"{u'e-': 40, u'H': 8, u'C': 4, u'O': 1}","InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",0,[8],[],CC(C)C=O,[0]
C90497,KEGG,"{u'e-': 386, u'H': 82, u'C': 48, u'O': 2}","InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1",0,[82],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C,[0]
C90498,KEGG,"{u'e-': 370, u'H': 78, u'C': 46, u'O': 2}","InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1",0,[78],[],CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C,[0]
C90534,KEGG,"{u'e-': 218, u'H': 18, u'C': 20, u'O': 8, u'N': 2}","InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)",2,"[16, 17, 18, 19, 20, 21, 22, 23, 24]","[9.55, 8.69, 4.59, 4.1, 3.66, 3.18, 1.76, 1.16]",Oc1c(cc(CC(NC=O)C(=O)[O-])cc1)c1c(O)ccc(CC(NC=O)C(=O)[O-])c1,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C90535,KEGG,"{u'e-': 384, u'H': 85, u'C': 42, u'O': 5, u'N': 1}","InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1",1,"[84, 85, 86, 87]","[13.4, 4.22, 2.01]",CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,"[-1, 0, 1, 2]"
C90536,KEGG,"{u'e-': 376, u'H': 85, u'C': 42, u'O': 4, u'N': 1}","InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1",0,"[85, 86, 87]","[4.33, 2.17]",CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,"[0, 1, 2]"
C90537,KEGG,"{u'e-': 400, u'H': 89, u'C': 44, u'O': 5, u'N': 1}","InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1",1,"[88, 89, 90, 91]","[13.4, 4.22, 2.01]",CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,"[-1, 0, 1, 2]"
C90538,KEGG,"{u'e-': 392, u'H': 89, u'C': 44, u'O': 4, u'N': 1}","InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1",0,"[89, 90, 91]","[4.33, 2.17]",CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,"[0, 1, 2]"
C90548,KEGG,"{u'e-': 110, u'H': 10, u'C': 10, u'O': 4, u'N': 1}","InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1",1,"[9, 10, 11, 12, 13]","[9.51, 4.34, 3.49, 1.36]",Oc1ccc(C[C@H](NC=O)C(=O)[O-])cc1,"[-2, -1, 0, 1, 2]"
C90549,KEGG,"{u'e-': 392, u'H': 89, u'C': 44, u'O': 4, u'N': 1}","InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1",1,"[88, 89, 90, 91]","[13.45, 6.09, 3.03]",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,"[-1, 0, 1, 2]"
C90550,KEGG,"{u'e-': 384, u'H': 89, u'C': 44, u'O': 3, u'N': 1}","InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1",0,"[89, 90, 91]","[6.19, 3.23]",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,"[0, 1, 2]"
C90552,KEGG,"{u'e-': 376, u'H': 85, u'C': 42, u'O': 4, u'N': 1}","InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1",1,"[84, 85, 86, 87]","[13.45, 6.09, 3.03]",CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC,"[-1, 0, 1, 2]"
C90553,KEGG,"{u'e-': 368, u'H': 85, u'C': 42, u'O': 3, u'N': 1}","InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1",0,"[85, 86, 87]","[6.19, 3.23]",CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC,"[0, 1, 2]"
C90563,KEGG,"{u'e-': 812, u'H': 154, u'C': 95, u'O': 7, u'P': 2}","InChI=1S/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)",1,"[153, 154, 155, 156]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90565,KEGG,"{u'e-': 432, u'H': 74, u'C': 45, u'O': 7, u'P': 2}","InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)",1,"[73, 74, 75, 76]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90575,KEGG,"{u'e-': 774, u'H': 146, u'C': 90, u'O': 7, u'P': 2}","InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)",1,"[145, 146, 147, 148]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90579,KEGG,"{u'e-': 394, u'H': 66, u'C': 40, u'O': 7, u'P': 2}","InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)",1,"[65, 66, 67, 68]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90590,KEGG,"{u'e-': 438, u'C': 20, u'H': 24, u'O': 20, u'N': 10, u'P': 4}","InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1",0,"[24, 25, 26, 27, 28, 29, 30, 31]","[6.16, 5.24, 4.68, 3.37, 2.78, 1.73, 0.59]",Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-4, -3, -2, -1, 0, 1, 2, 3]"
C90598,KEGG,"{u'e-': 660, u'H': 122, u'C': 75, u'O': 7, u'P': 2}","InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)",1,"[121, 122, 123, 124]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90599,KEGG,"{u'e-': 280, u'H': 42, u'C': 25, u'O': 7, u'P': 2}","InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)",1,"[41, 42, 43, 44]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C,"[-3, -2, -1, 0]"
C90616,KEGG,"{u'e-': 218, u'C': 18, u'H': 39, u'O': 6, u'N': 1, u'P': 1}","InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1",2,"[37, 38, 39, 40, 41]","[13.46, 9.37, 6.54, 1.51]",CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-],"[-3, -2, -1, 0, 1]"
C90640,KEGG,"{u'e-': 128, u'C': 9, u'H': 21, u'O': 1, u'N': 2, u'S': 2}","InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)",3,"[18, 19, 20, 21, 22]","[13.32, 10.07, 8.32, 0.04]",NC(=O)CCCCC(S)CCSC[NH3+],"[-2, -1, 0, 1, 2]"
C90678,KEGG,"{u'e-': 622, u'H': 114, u'C': 70, u'O': 7, u'P': 2}","InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)",1,"[113, 114, 115, 116]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90694,KEGG,"{u'e-': 612, u'C': 47, u'H': 80, u'O': 17, u'N': 7, u'P': 3, u'S': 1}","InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1",0,"[80, 81, 82, 83, 84, 85, 86, 87, 88]","[6.43, 5.8, 5.0, 4.26, 3.61, 3.04, 1.89, 0.82]",CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([O-])[O-])n1cnc2c(N)ncnc12,"[-4, -3, -2, -1, 0, 1, 2, 3, 4]"
C90697,KEGG,"{u'e-': 584, u'H': 106, u'C': 65, u'O': 7, u'P': 2}","InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)",1,"[105, 106, 107, 108]","[7.42, 3.2, 1.77]",CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)(O)[O-])C)C)C)C)C)C)C)C)C)C)C)C)C,"[-3, -2, -1, 0]"
C90703,KEGG,"{u'e-': 326, u'H': 60, u'C': 39, u'O': 4}","InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+",2,"[58, 59, 60]","[12.15, 10.27]",COc1c(O)c(C)c(CC=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)c(O)c1OC,"[-2, -1, 0]"
C90724,KEGG,"{u'e-': 230, u'H': 46, u'C': 28, u'O': 2}","InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1",0,[46],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(CO)[C@@H]1CC3,[0]
C90725,KEGG,"{u'e-': 228, u'H': 44, u'C': 28, u'O': 2}","InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1",0,[44],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C=O)[C@@H]1CC3,[0]
C90726,KEGG,"{u'e-': 236, u'H': 46, u'C': 29, u'O': 2}","InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1",0,[46],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C([C@@H]1CC3)C(=O)C,[0]
C90727,KEGG,"{u'e-': 212, u'H': 42, u'C': 27, u'O': 1}","InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1",0,[42],[],C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3,[0]
C90728,KEGG,"{u'e-': 362, u'H': 76, u'C': 45, u'O': 2}","InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1",0,[76],[],CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@H]32)[C@H](C)CCC=C(C)C)C1,[0]