EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=C(C=CC(=C1)C(F)F)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C15H20F2O7/c1-2-22-9-5-7(14(16)17)3-4-8(9)23-15-13(21)12(20)11(19)10(6-18)24-15/h3-5,10-15,18-21H,2,6H2,1H3/t10-,11-,12+,13-,15-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)NCC5=NC6=CC=CC=C6N5)C7=CC=CC=C7NC4=O)C8=CC=CC=C8OCCO)C9=CC=CC=C9
InChI: InChI=1S/C43H37N5O6/c49-23-24-53-33-22-12-7-17-28(33)39-43(29-18-8-9-19-30(29)47-42(43)52)35(40(50)44-25-34-45-31-20-10-11-21-32(31)46-34)37-41(51)54-38(27-15-5-2-6-16-27)36(48(37)39)26-13-3-1-4-14-26/h1-22,35-39,49H,23-25H2,(H,44,50)(H,45,46)(H,47,52)/t35-,36-,37-,38+,39+,43-/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)OCCOC(=O)C(C)(Cl)Cl)C(=O)N3C=COC3=O)C
InChI: InChI=1S/C18H23Cl2NO6/c1-16(2)11-4-5-18(16,13(22)21-6-7-27-15(21)24)12(10-11)25-8-9-26-14(23)17(3,19)20/h6-7,11-12H,4-5,8-10H2,1-3H3/t11-,12-,18+/m1/s1
SMILES: CCC(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(C=C[C@@H](C4)O)C)O)C)Br
InChI: InChI=1S/C22H31BrO4/c1-4-18(26)27-20-16(23)11-15-19-14(6-8-22(15,20)3)21(2)7-5-13(24)9-12(21)10-17(19)25/h5,7,10,13-17,19-20,24-25H,4,6,8-9,11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20-,21-,22-/m0/s1
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]2(CCC[C@]3(C)C(=O)OC)C)Br
InChI: InChI=1S/C21H29BrO2/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h11-13,18H,6-10H2,1-5H3/t18-,20+,21+/m1/s1
SMILES: C[C@H]1C[C@@H]2C3=CC=CC=C3C(=O)N2C=C1C4N([C@H]([C@@H](N4C)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C30H31N3O/c1-20-18-26-23-16-10-11-17-24(23)30(34)33(26)19-25(20)29-31(2)27(21-12-6-4-7-13-21)28(32(29)3)22-14-8-5-9-15-22/h4-17,19-20,26-29H,18H2,1-3H3/t20-,26+,27-,28-/m0/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H]4CCC[NH+]4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=C(C=C5)Cl)C
InChI: InChI=1S/C24H23ClN2O3/c1-13-5-10-17(14(2)12-13)27-23(29)19-18-4-3-11-26(18)21(20(19)24(27)30)22(28)15-6-8-16(25)9-7-15/h5-10,12,18-21H,3-4,11H2,1-2H3/p+1/t18-,19-,20+,21-/m0/s1
SMILES: CC1=CC=CC=C1NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@H]3N2
InChI: InChI=1S/C17H23N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3,(H,19,21)(H,20,22)/t13-,14-,15+/m1/s1
SMILES: CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O.[OH-]
InChI: InChI=1S/C22H22N6O7S2.H2O/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);1H2/b26-13-;/t14-,18-;/m1./s1
SMILES: CCCCCCC1=C(SC=C1)C2=CN(C(=O)NC2=O)[C@@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C19H26N2O5S/c1-2-3-4-5-6-12-7-8-27-17(12)13-10-21(19(25)20-18(13)24)16-9-14(23)15(11-22)26-16/h7-8,10,14-16,22-23H,2-6,9,11H2,1H3,(H,20,24,25)/t14-,15+,16-/m0/s1
SMILES: C1CCN(C1)CC2=CC=CC=C2C3=CC=C(C=C3)NC(=O)[C@H]4CCC[C@H]4NC(=O)C5=CC6=C(C=C5)N=C(C=C6)Cl
InChI: InChI=1S/C33H33ClN4O2/c34-31-17-13-23-20-24(12-16-29(23)36-31)32(39)37-30-9-5-8-28(30)33(40)35-26-14-10-22(11-15-26)27-7-2-1-6-25(27)21-38-18-3-4-19-38/h1-2,6-7,10-17,20,28,30H,3-5,8-9,18-19,21H2,(H,35,40)(H,37,39)/t28-,30+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N(C2=S)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C18H16Cl2N2O3S2/c1-25-13-5-2-11(3-6-13)21-16-9-27(23,24)10-17(16)22(18(21)26)12-4-7-14(19)15(20)8-12/h2-8,16-17H,9-10H2,1H3/t16-,17+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)OCC(=O)NNC(=O)C3=CC=CS3
InChI: InChI=1S/C17H19N3O6S/c21-13(18-19-15(23)12-6-3-7-27-12)9-26-14(22)8-20-16(24)10-4-1-2-5-11(10)17(20)25/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,18,21)(H,19,23)/t10-,11-/m1/s1
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CC(=O)N3CC[C@]4(CCCC[C@H]4C3)O
InChI: InChI=1S/C22H27NO5/c1-14-17-7-6-16(27-2)11-19(17)28-21(25)18(14)12-20(24)23-10-9-22(26)8-4-3-5-15(22)13-23/h6-7,11,15,26H,3-5,8-10,12-13H2,1-2H3/t15-,22-/m0/s1
SMILES: CC1=CC(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C
InChI: InChI=1S/C26H32O10/c1-11(2)6-16(28)36-18-20-25-10-34-26(20,23(32)33-5)21(30)17(29)19(25)24(4)9-13(27)7-12(3)14(24)8-15(25)35-22(18)31/h6-7,14-15,17-21,29-30H,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: 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/h14,18-24,28H,6-13,15-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,26+,27-/m1/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=C(C=C2)[N+](=O)[O-])N3CC4=CC=CC=C4C3=O)O)C
InChI: InChI=1S/C19H18N2O5/c1-19(2)17(22)16(14-8-7-12(21(24)25)9-15(14)26-19)20-10-11-5-3-4-6-13(11)18(20)23/h3-9,16-17,22H,10H2,1-2H3/t16-,17+/m1/s1
SMILES: CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: 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
SMILES: C1C2CC3CC1CC(C2)(C3)CNC(=O)[C@@H]4[C@@H](C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)N[C@@H](CC8=CC=CC=C8Cl)C(=O)NC9=CC(=CC(=C9)C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C60H56ClN3O7/c61-49-22-12-7-17-41(49)29-50(55(65)63-44-27-42(58(68)70-33-36-13-3-1-4-14-36)26-43(28-44)59(69)71-34-37-15-5-2-6-16-37)64-57(67)54-52-47-20-10-8-18-45(47)51(46-19-9-11-21-48(46)52)53(54)56(66)62-35-60-30-38-23-39(31-60)25-40(24-38)32-60/h1-22,26-28,38-40,50-54H,23-25,29-35H2,(H,62,66)(H,63,65)(H,64,67)/t38?,39?,40?,50-,51?,52?,53-,54+,60?/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CN5C=NC(=C5Cl)Cl
InChI: InChI=1S/C29H29Cl2F3N4O5/c1-16-22(13-37-15-35-24(30)25(37)31)42-27(43-23(16)18-9-7-17(14-39)8-10-18)19-4-2-5-20(12-19)36-26(40)21-6-3-11-38(21)28(41)29(32,33)34/h2,4-5,7-10,12,15-16,21-23,27,39H,3,6,11,13-14H2,1H3,(H,36,40)/t16-,21-,22+,23+,27+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI: InChI=1S/C52H103NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(56)53-44(41-42-46-50(58)52(60)51(59)47(43-54)61-46)49(57)45(55)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-47,49-52,54-55,57-60H,3-43H2,1-2H3,(H,53,56)/t44-,45+,46+,47+,49-,50-,51-,52+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)CCCC(=O)O)CSC4=CC=CC=C4
InChI: InChI=1S/C30H33NO6S/c1-20-26(19-38-25-9-3-2-4-10-25)36-30(37-29(20)22-15-13-21(18-32)14-16-22)23-7-5-8-24(17-23)31-27(33)11-6-12-28(34)35/h2-5,7-10,13-17,20,26,29-30,32H,6,11-12,18-19H2,1H3,(H,31,33)(H,34,35)/t20-,26+,29+,30+/m1/s1
SMILES: CN(C)[C@H]1[C@@H](C2=CC=CC3=C2C1=CC=C3)NS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C20H20N2O2S/c1-22(2)20-17-13-7-9-14-8-6-12-16(18(14)17)19(20)21-25(23,24)15-10-4-3-5-11-15/h3-13,19-21H,1-2H3/t19-,20-/m1/s1
SMILES: C[C@H]1[C@@H]([C@@]([C@@H]([C@@H](O1)F)SC2=CC=CC=C2)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H45FO3SSi2/c1-18-20(28-31(9,10)23(2,3)4)25(8,29-32(11,12)24(5,6)7)21(22(26)27-18)30-19-16-14-13-15-17-19/h13-18,20-22H,1-12H3/t18-,20-,21+,22+,25+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC4=NC(=NC(=N4)Cl)OC5=CC=CC=C5[N+](=O)[O-])C(=O)O)C
InChI: InChI=1S/C25H22ClN7O7S/c1-25(2)17(21(36)37)32-19(35)16(20(32)41-25)27-18(34)15(12-8-4-3-5-9-12)28-23-29-22(26)30-24(31-23)40-14-11-7-6-10-13(14)33(38)39/h3-11,15-17,20H,1-2H3,(H,27,34)(H,36,37)(H,28,29,30,31)/t15?,16-,17+,20-/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]4[C@@H](CC([C@@H]4C2=O)O)C(=O)[C@H]3C1O
InChI: InChI=1S/C12H14O4/c13-5-1-3-7-8-4(12(16)9(5)7)2-6(14)10(8)11(3)15/h3-10,13-14H,1-2H2/t3-,4-,5?,6?,7+,8+,9+,10+/m1/s1
SMILES: C[C@@H]1C[C@@H]2[C@]3(CC[C@@H](C([C@@H]3[C@H](C[C@]2([C@]4([C@H]1[C@H](CC4)[C@](C)(CCC=C(C)C)O)C)C)O)(C)C)O)C
InChI: InChI=1S/C31H54O3/c1-19(2)11-10-14-31(9,34)21-12-16-29(7)25(21)20(3)17-23-28(6)15-13-24(33)27(4,5)26(28)22(32)18-30(23,29)8/h11,20-26,32-34H,10,12-18H2,1-9H3/t20-,21+,22+,23-,24+,25-,26+,28-,29-,30-,31+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2(CCCC2)C[C@H]3CC(=C4[C@]5([C@@H]3N(CC5)CC6=CC=CC=C6)C7=CC=CC=C7N4)C(=O)OC
InChI: InChI=1S/C37H42N2O5S/c1-26-14-16-29(17-15-26)45(41,42)44-25-36(18-8-9-19-36)23-28-22-30(35(40)43-2)33-37(31-12-6-7-13-32(31)38-33)20-21-39(34(28)37)24-27-10-4-3-5-11-27/h3-7,10-17,28,34,38H,8-9,18-25H2,1-2H3/t28-,34-,37-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H](CO)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O
InChI: InChI=1S/C16H22O8S/c1-9-4-6-10(7-5-9)25(19,20)24-11(8-17)13-12(18)14-15(21-13)23-16(2,3)22-14/h4-7,11-15,17-18H,8H2,1-3H3/t11-,12+,13-,14-,15-/m1/s1
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C28H24O15/c29-12-3-1-10(5-14(12)31)17-7-16(33)21-18(41-17)8-19(22(34)24(21)36)42-28-26(38)25(37)23(35)20(43-28)9-40-27(39)11-2-4-13(30)15(32)6-11/h1-8,20,23,25-26,28-32,34-38H,9H2/t20-,23-,25+,26-,28-/m1/s1
SMILES: C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24C1CC[C@@](O3)(OO4)C)OC5=CC=C(C=C5)C(C)C(=O)OC)C
InChI: InChI=1S/C25H34O7/c1-14-6-11-20-16(3)22(28-18-9-7-17(8-10-18)15(2)21(26)27-5)29-23-25(20)19(14)12-13-24(4,30-23)31-32-25/h7-10,14-16,19-20,22-23H,6,11-13H2,1-5H3/t14-,15?,16-,19?,20?,22+,23-,24+,25-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)NCC5=CC=CC=C5)CSC6=NC=CC=N6
InChI: InChI=1S/C38H38N4O4S/c1-26-34(25-47-38-39-20-7-21-40-38)45-36(46-35(26)30-14-12-28(24-43)13-15-30)31-18-16-29(17-19-31)33-11-6-5-10-32(33)23-42-37(44)41-22-27-8-3-2-4-9-27/h2-21,26,34-36,43H,22-25H2,1H3,(H2,41,42,44)/t26-,34+,35+,36+/m1/s1
SMILES: C[C@]12CCC3=C([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
InChI: 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/h3,5,8,15-17,19-21H,2,4,6-7,9H2,1H3/t15-,16+,17-,18-/m0/s1
SMILES: C[C@@H]1CC(C[C@H]1C[Si](C)(C)C2=CC=CC=C2)(COC)C3=CC=CC=C3
InChI: InChI=1S/C23H32OSi/c1-19-15-23(18-24-2,21-11-7-5-8-12-21)16-20(19)17-25(3,4)22-13-9-6-10-14-22/h5-14,19-20H,15-18H2,1-4H3/t19-,20+,23?/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C(=CC=C4)F)[N+](=O)[O-]
InChI: InChI=1S/C19H17FN2O3/c1-25-17-9-8-11(10-16(17)22(23)24)18-13-5-2-4-12(13)14-6-3-7-15(20)19(14)21-18/h2-4,6-10,12-13,18,21H,5H2,1H3/t12-,13+,18-/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)[C@H]5C[C@@H]5C(=O)O
InChI: InChI=1S/C25H40O4/c1-13(16-12-17(16)23(28)29)18-4-5-19-22-20(7-9-25(18,19)3)24(2)8-6-15(26)10-14(24)11-21(22)27/h13-22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18-,19+,20+,21-,22+,24+,25-/m1/s1
SMILES: CC1=CC(=CC=C1)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C19H17BrN2O3S2/c1-12-3-2-4-15(9-12)22-16-10-27(24,25)11-17(16)26-19(22)21-18(23)13-5-7-14(20)8-6-13/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
SMILES: C[C@H]1C[C@@]2([C@@H](CC[C@]2(C#C)O)[C@@H]3[C@@H]1C4=C(CC3)C=C(C=C4)OC)C
InChI: InChI=1S/C22H28O2/c1-5-22(23)11-10-19-18-8-6-15-12-16(24-4)7-9-17(15)20(18)14(2)13-21(19,22)3/h1,7,9,12,14,18-20,23H,6,8,10-11,13H2,2-4H3/t14-,18+,19-,20-,21+,22-/m0/s1
SMILES: CC1=C(C(=CC=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(OC)OC)C
InChI: InChI=1S/C29H27NO4/c1-16-10-9-15-22(17(16)2)30-26(31)24-23-18-11-5-7-13-20(18)29(25(24)27(30)32,28(33-3)34-4)21-14-8-6-12-19(21)23/h5-15,23-25,28H,1-4H3/t23?,24-,25-,29?/m0/s1
SMILES: C1=C(OC(=C1)[N+](=O)[O-])C=CC=NNC2=NC3=C(N=CN=C3N2[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)N
InChI: InChI=1S/C17H18N8O7/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)9(6-26)32-16)17(22-11)23-21-5-1-2-8-3-4-10(31-8)25(29)30/h1-5,7,9,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)/t9-,12-,13-,16-/m0/s1
SMILES: C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4([C@@]3([C@H](C[C@@]2([C@@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C
InChI: InChI=1S/C22H30FO8P/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)/p-2/t12-,15+,16+,17-,19-,20-,21+,22+/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NCC5=CC=CC6=CC=CC=C65)COP(=O)(O)O)O
InChI: InChI=1S/C29H29N6O8P/c1-41-20-10-5-8-18(12-20)28(37)34-23-25(36)22(14-42-44(38,39)40)43-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36H,13-14H2,1H3,(H,34,37)(H,30,31,32)(H2,38,39,40)/t22-,23-,25-,29-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CN(C)CCC7=CC=CC=N7
InChI: InChI=1S/C46H48N4O7/c1-31-41(28-49(2)23-21-39-16-6-7-22-47-39)56-45(57-43(31)35-19-17-32(29-51)18-20-35)38-15-9-14-37(25-38)36-13-8-12-34(24-36)27-50-42(52)26-40(44(50)53)48-46(54)55-30-33-10-4-3-5-11-33/h3-20,22,24-25,31,40-41,43,45,51H,21,23,26-30H2,1-2H3,(H,48,54)/t31-,40?,41+,43+,45+/m1/s1
SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI: InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3/t16-,17-,18-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/m1/s1
SMILES: C[C@]12CC[C@]3(C[C@]3([C@@H]1CC[C@@]45[C@@H]2C[C@@H]6C(C4=O)[C@@]6(C5=O)C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H40O3Si/c1-21(2,3)30(7,8)29-25-12-11-22(4)16(23(25,5)14-25)9-10-26-17(22)13-15-18(19(26)27)24(15,6)20(26)28/h15-18H,9-14H2,1-8H3/t15-,16-,17-,18?,22+,23+,24-,25-,26-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)N2C[C@@H](CC2=O)C(=O)N(C)CC(=O)NC3=CC=CC=C3SC
InChI: InChI=1S/C23H33N3O3S/c1-15-8-7-10-19(16(15)2)26-13-17(12-22(26)28)23(29)25(3)14-21(27)24-18-9-5-6-11-20(18)30-4/h5-6,9,11,15-17,19H,7-8,10,12-14H2,1-4H3,(H,24,27)/t15-,16+,17-,19-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H17N3O5/c21-15(18-11-5-7-12(8-6-11)20(24)25)9-10-19-16(22)13-3-1-2-4-14(13)17(19)23/h1-2,5-8,13-14H,3-4,9-10H2,(H,18,21)/t13-,14+
SMILES: CC(C)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C17H27NO9/c1-8(2)24-17-14(18-9(3)19)16(26-12(6)22)15(25-11(5)21)13(27-17)7-23-10(4)20/h8,13-17H,7H2,1-6H3,(H,18,19)/t13-,14+,15+,16-,17-/m0/s1
SMILES: C1=C(N(C=C1C(=O)N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
InChI: InChI=1S/C11H15N3O6/c12-9(18)4-1-5(10(13)19)14(2-4)11-8(17)7(16)6(3-15)20-11/h1-2,6-8,11,15-17H,3H2,(H2,12,18)(H2,13,19)/t6-,7-,8+,11-/m1/s1
SMILES: C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)N[C@@H](CO)C(=O)O)N.Cl
InChI: InChI=1S/C11H16N2O6.ClH/c12-11(10(19)13-5(3-14)8(15)16)2-1-4-6(7(4)11)9(17)18;/h4-7,14H,1-3,12H2,(H,13,19)(H,15,16)(H,17,18);1H/t4-,5-,6-,7-,11-;/m0./s1
SMILES: CC(C)(C)[Si](C)(C)OC1=C[C@@H]([C@H]([C@H](C1)C(=O)OC)C(=O)OC)N(C)C
InChI: InChI=1S/C18H33NO5Si/c1-18(2,3)25(8,9)24-12-10-13(16(20)22-6)15(17(21)23-7)14(11-12)19(4)5/h11,13-15H,10H2,1-9H3/t13-,14-,15-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5)O)OC)C(=O)N(C4=O)CC6=CC=CS6)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C33H28ClFN2O6S/c1-33-23(30(40)37(32(33)42)16-5-10-25(35)24(34)12-16)14-22-19(28(33)20-7-6-17(38)13-26(20)43-2)8-9-21-27(22)31(41)36(29(21)39)15-18-4-3-11-44-18/h3-8,10-13,21-23,27-28,38H,9,14-15H2,1-2H3/t21-,22+,23-,27-,28+,33+/m0/s1
SMILES: C[C@H]1CC(=CC[C@@H]1[C@H]2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SCC5=CC=C(C=C5)C)CCC=C(C)C
InChI: InChI=1S/C31H36N4OS/c1-20(2)8-7-9-23-16-17-25(22(4)18-23)29-32-27-11-6-5-10-26(27)28-30(36-29)33-31(35-34-28)37-19-24-14-12-21(3)13-15-24/h5-6,8,10-16,22,25,29,32H,7,9,17-19H2,1-4H3/t22-,25-,29-/m0/s1
SMILES: C[C@@]1(CC[C@H]2[C@@H](O1)C3=CC=CC=C3OC2(C)C)C#CC[NH+]4CCOCC4
InChI: InChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/p+1/t18-,20-,22-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)C6=CC=CC=C6)CCCCO)CCCCO)OCC=C)N(CC7=CC=C(C=C7)F)C(=O)C=CC8=CC=C(C=C8)[N+](=O)[O-]
InChI: InChI=1S/C57H60FN3O9/c1-3-34-67-57-53(60(38-40-16-23-44(58)24-17-40)54(64)31-20-39-18-25-45(26-19-39)61(65)66)37-51(59-68-4-2)49-35-43(14-8-10-32-62)48(15-9-11-33-63)55(56(49)57)50-36-47(29-30-52(50)70-57)69-46-27-21-42(22-28-46)41-12-6-5-7-13-41/h3,5-7,12-13,16-31,35-36,43,48,53,55-56,62-63H,1,4,8-11,14-15,32-34,37-38H2,2H3/t43-,48+,53-,55+,56+,57+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI: 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
SMILES: CC1=C(C[C@H]2[C@@H](C1)OC(=O)C2=C)[C@@H](C)CCC(=O)O
InChI: InChI=1S/C15H20O4/c1-8(4-5-14(16)17)11-7-12-10(3)15(18)19-13(12)6-9(11)2/h8,12-13H,3-7H2,1-2H3,(H,16,17)/t8-,12+,13+/m0/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2(C1)C)C)OC
InChI: InChI=1S/C22H34O3/c1-14(23)25-17-12-20-18-6-5-15-11-16(24-4)7-10-22(15,3)19(18)8-9-21(20,2)13-17/h5,16-20H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4=C(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C30H23NO3/c1-18(32)19-12-14-22(15-13-19)31-29(33)27-23-16-17-24(28(27)30(31)34)26(23)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,23-24,27-28H,1H3/t23-,24+,27-,28-/m0/s1
SMILES: CC(=O)C1=NN([C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C19H14ClN3O3/c1-11(24)16-15-17(23(21-16)14-5-3-2-4-6-14)19(26)22(18(15)25)13-9-7-12(20)8-10-13/h2-10,15,17H,1H3/t15-,17+/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5OC
InChI: InChI=1S/C25H22N2O4/c1-16-10-6-8-14-19(16)26-24(28)21-22(18-13-7-9-15-20(18)30-2)27(31-23(21)25(26)29)17-11-4-3-5-12-17/h3-15,21-23H,1-2H3/t21-,22+,23+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)C(=O)[C@H]2[C@H]3[C@@H]([C@@H]4[NH+]2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6CCCCC6
InChI: InChI=1S/C29H30N2O5/c1-35-19-12-13-22(36-2)21(16-19)27(32)26-24-23(25-20-11-7-6-8-17(20)14-15-30(25)26)28(33)31(29(24)34)18-9-4-3-5-10-18/h6-8,11-16,18,23-26H,3-5,9-10H2,1-2H3/p+1/t23-,24+,25+,26+/m0/s1
SMILES: CCCCCCCCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CC)O
InChI: InChI=1S/C24H46O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)20-23-22(4-2)24(26)27-23/h21-23,25H,3-20H2,1-2H3/t21-,22-,23-/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC(=C(C=C4)OC)OC)C
InChI: InChI=1S/C21H20N2O5/c1-11-5-7-14(9-12(11)2)23-20(24)17-18(22-28-19(17)21(23)25)13-6-8-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@@H]3[C@H]([C@@H]([C@H]2O1)OCOC)OC(=O)C4=CC5=C(C=C34)OCO5)N(C(=O)C(F)(F)F)OCC6=CC=CC=C6)C
InChI: InChI=1S/C28H28F3NO10/c1-27(2)41-22-20(32(26(34)28(29,30)31)39-11-14-7-5-4-6-8-14)19-15-9-17-18(37-13-36-17)10-16(15)25(33)40-21(19)23(24(22)42-27)38-12-35-3/h4-10,19-24H,11-13H2,1-3H3/t19-,20-,21-,22+,23+,24+/m1/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCC[C@H]2NC3CCC(CC3)CC4=CC=C(C=C4)F
InChI: InChI=1S/C28H36FN3O2/c1-19(33)22-5-4-6-25(18-22)31-28(34)32-27-8-3-2-7-26(27)30-24-15-11-21(12-16-24)17-20-9-13-23(29)14-10-20/h4-6,9-10,13-14,18,21,24,26-27,30H,2-3,7-8,11-12,15-17H2,1H3,(H2,31,32,34)/t21?,24?,26-,27-/m1/s1
SMILES: C1C[C@H]2[C@H](N(N=C2/C(=C/C3=CC=CO3)/C1)C(=O)CCC(=O)O)C4=CC=CO4
InChI: InChI=1S/C20H20N2O5/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+/t15-,20+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)C1=NNC(=O)O1)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C22H28N4O5/c1-13(2)12-17(18(27)21-25-26-22(30)31-21)24-20(29)15-10-6-7-11-16(15)23-19(28)14-8-4-3-5-9-14/h3-5,8-9,13,15-17H,6-7,10-12H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16+,17+/m1/s1
SMILES: CC(=O)NC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O
InChI: InChI=1S/C39H47N5O8/c1-9-24-20-39(24,35(48)49)43-33(46)30-18-26(21-44(30)34(47)32(37(3,4)5)42-36(50)52-38(6,7)8)51-31-19-28(23-13-11-10-12-14-23)41-29-17-25(40-22(2)45)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,40,45)(H,42,50)(H,43,46)(H,48,49)/t24-,26-,30+,32-,39-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)N)O)O)O
InChI: InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1
SMILES: COC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O)N
InChI: InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6+,7-,10-/m0/s1
SMILES: CC1=C[C@@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O3)OO
InChI: InChI=1S/C21H28O9/c1-8(2)19(23)29-17-14-10(4)20(24)28-16(14)13-9(3)7-12(30-26)15(13)21(6,25)18(17)27-11(5)22/h7-8,12-18,25-26H,4H2,1-3,5-6H3/t12-,13-,14-,15+,16+,17+,18+,21-/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=CC=C5)O)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)Cl
InChI: InChI=1S/C29H20Cl2F6N2O5/c1-38-24(43)26(30)11-19-17(21(27(26,31)25(38)44)12-3-2-4-16(40)7-12)5-6-18-20(19)23(42)39(22(18)41)15-9-13(28(32,33)34)8-14(10-15)29(35,36)37/h2-5,7-10,18-21,40H,6,11H2,1H3/t18-,19+,20-,21-,26+,27-/m0/s1
SMILES: CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C
InChI: InChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24-,25+,30-,31+/m1/s1
SMILES: COC1=C2C(=C(C=C1)Cl)[C@@H]3C=CC[C@H]3[C@H](N2)C4=CC=NC=C4
InChI: InChI=1S/C18H17ClN2O/c1-22-15-6-5-14(19)16-12-3-2-4-13(12)17(21-18(15)16)11-7-9-20-10-8-11/h2-3,5-10,12-13,17,21H,4H2,1H3/t12-,13-,17-/m1/s1
SMILES: C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H](C=C[C@H]([C@@H]4OC3=O)OCC5=CC=CC=C5)NC(=O)C(Cl)(Cl)Cl
InChI: InChI=1S/C23H18Cl3NO6/c24-23(25,26)22(29)27-15-6-7-16(30-10-12-4-2-1-3-5-12)20-19(15)13-8-17-18(32-11-31-17)9-14(13)21(28)33-20/h1-9,15-16,19-20H,10-11H2,(H,27,29)/t15-,16+,19+,20-/m0/s1
SMILES: CC1=C(N=C(N=C1N)SC/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O[C@@H](C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)SC2)C(=O)O)N
InChI: InChI=1S/C28H27N9O9S3/c1-10-20(29)34-28(35-21(10)30)47-6-2-3-12-8-48-24-17(23(41)37(24)18(12)25(42)43)33-22(40)16(13-9-49-27(31)32-13)36-46-19(26(44)45)11-4-5-14(38)15(39)7-11/h2-5,7,9,17,19,24,38-39H,6,8H2,1H3,(H2,31,32)(H,33,40)(H,42,43)(H,44,45)(H4,29,30,34,35)/b3-2+,36-16-/t17-,19+,24-/m1/s1
SMILES: C[C@@H]1[C@H]([Se][C@H](CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H18OSe/c1-13-16(19)12-17(14-8-4-2-5-9-14)20-18(13)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18-/m0/s1
SMILES: CC[C@@H]1[C@@]2(C3C(C(=O)O2)N(CC3(C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OCC#CC5=CC=C(S5)C6=NC=CC=N6)C)C)CC=C)C
InChI: InChI=1S/C46H61FN4O10S/c1-12-21-51-25-43(6)35-33(51)40(55)61-46(35,9)32(13-2)59-42(56)45(8,47)37(54)28(5)38(60-41-34(52)30(50(10)11)23-27(4)58-41)44(7,24-26(3)36(43)53)57-22-14-16-29-17-18-31(62-29)39-48-19-15-20-49-39/h12,15,17-20,26-28,30,32-35,38,41,52H,1,13,21-25H2,2-11H3/t26-,27-,28+,30+,32-,33?,34-,35?,38-,41+,43?,44+,45+,46-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNS(=O)(=O)C5=CC=CC=C5)CSC6=CC=C(C=C6)C(=O)O
InChI: InChI=1S/C39H37NO7S2/c1-26-36(25-48-34-20-18-31(19-21-34)38(42)43)46-39(47-37(26)30-12-10-27(24-41)11-13-30)32-16-14-29(15-17-32)33-7-5-6-28(22-33)23-40-49(44,45)35-8-3-2-4-9-35/h2-22,26,36-37,39-41H,23-25H2,1H3,(H,42,43)/t26-,36+,37+,39+/m0/s1
SMILES: C[N+]1(C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.OS(=O)(=O)O.[Br-]
InChI: InChI=1S/C25H37NO4.C19H22NO4S2.BrH.H2O4S/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;1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;1-5(2,3)4/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;(H2,1,2,3,4)/q;+1;;/p-1/t;11?,12?,13?,16-,17+;;
SMILES: C1[C@@H](OC(=O)N1C2=CC(=C(C(=C2)F)N3C[C@@H]4[C@H](C3)C4N)F)CNC(=O)C(F)F
InChI: InChI=1S/C17H18F4N4O3/c18-11-1-7(2-12(19)14(11)24-5-9-10(6-24)13(9)22)25-4-8(28-17(25)27)3-23-16(26)15(20)21/h1-2,8-10,13,15H,3-6,22H2,(H,23,26)/t8-,9-,10+,13?/m0/s1