EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)C2=CC(=O)C[C@H]3[C@H]2CCC4=CC=CC=C34
InChI: InChI=1S/C21H20O/c1-14-6-8-16(9-7-14)20-12-17(22)13-21-18-5-3-2-4-15(18)10-11-19(20)21/h2-9,12,19,21H,10-11,13H2,1H3/t19-,21+/m0/s1
SMILES: C1C[C@@](C[C@@H]2[C@H]1C(=O)C3=C(C4=CC=CC=C4C(=C3C2=O)Cl)O)(C(=O)CBr)O
InChI: InChI=1S/C20H16BrClO5/c21-8-13(23)20(27)6-5-11-12(7-20)19(26)14-15(18(11)25)17(24)10-4-2-1-3-9(10)16(14)22/h1-4,11-12,24,27H,5-8H2/t11-,12+,20+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
InChI: 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
SMILES: C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@@H]5[C@@H](O5)[C@@H]([C@H]4O)O
InChI: InChI=1S/C18H14O3/c19-15-12-6-5-11-7-9-3-1-2-4-10(9)8-13(11)14(12)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16+,17+,18-/m0/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)O)C)C
InChI: InChI=1S/C27H47O4P/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,(H2,28,29,30)/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES: CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)CSC)N(C1)CC5CC5
InChI: InChI=1S/C25H36N4OS/c1-4-28(5-2)25(30)26-17-11-19-18-7-6-8-21-24(18)20(22(27-21)15-31-3)12-23(19)29(14-17)13-16-9-10-16/h6-8,16-17,19,23,27H,4-5,9-15H2,1-3H3,(H,26,30)/t17-,19+,23+/m0/s1
SMILES: C1CN([C@H]2[C@@H]1NC(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C25H21N3O4/c29-23(17-7-3-1-4-8-17)27-16-15-21-22(27)24(30)28(25(31)26-21)18-11-13-20(14-12-18)32-19-9-5-2-6-10-19/h1-14,21-22H,15-16H2,(H,26,31)/t21-,22+/m1/s1
SMILES: CC(=O)SC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=CN=C43)NC=O)OC(O2)(C)C
InChI: InChI=1S/C16H19N5O5S/c1-8(23)27-4-9-11-12(26-16(2,3)25-11)15(24-9)21-6-19-10-13(20-7-22)17-5-18-14(10)21/h5-7,9,11-12,15H,4H2,1-3H3,(H,17,18,20,22)/t9-,11-,12-,15-/m1/s1
SMILES: CCOC(=O)[C@@H]1CCC[C@H]([C@@H]1O)[N+](C)(C)C.[Cl-]
InChI: InChI=1S/C12H24NO3.ClH/c1-5-16-12(15)9-7-6-8-10(11(9)14)13(2,3)4;/h9-11,14H,5-8H2,1-4H3;1H/q+1;/p-1/t9-,10-,11-;/m1./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CNS(=O)(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C19H26N2O5S/c1-15-7-5-6-10-17(15)21-18(22)14-26-19(23)13-20-27(24,25)12-11-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,17,20H,5-7,10,13-14H2,1H3,(H,21,22)/b12-11+/t15-,17+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)C(=O)NC4=CC=CC=C4)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC(=C(C=C6)F)F)C
InChI: InChI=1S/C42H46F2N2O4S/c1-28-8-6-20-41(2)36(34-16-13-29(24-32(47)15-12-28)25-35(34)39(48)30-14-17-37(43)38(44)26-30)18-21-42(41,50)27-46(22-19-33-11-7-23-51-33)40(49)45-31-9-4-3-5-10-31/h3-5,7-11,13-14,16-17,23,25-26,32,36,47,50H,6,12,15,18-22,24,27H2,1-2H3,(H,45,49)/t32-,36-,41-,42+/m0/s1
SMILES: CC(C)CC1(CC1)C(CCC[C@H]2[C@@H](C[C@H]([C@@H]2CCCCCCC(=O)O)Cl)O)O
InChI: InChI=1S/C23H41ClO4/c1-16(2)15-23(12-13-23)21(26)10-7-9-18-17(19(24)14-20(18)25)8-5-3-4-6-11-22(27)28/h16-21,25-26H,3-15H2,1-2H3,(H,27,28)/t17-,18-,19-,20-,21?/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2CCN(CC2)CC3=CC=CC=C3
InChI: InChI=1S/C21H33N3O/c1-17-7-6-10-20(18(17)2)22-21(25)16-24-13-11-23(12-14-24)15-19-8-4-3-5-9-19/h3-5,8-9,17-18,20H,6-7,10-16H2,1-2H3,(H,22,25)/t17-,18+,20-/m0/s1
SMILES: C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)OC3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C22H24BrF3N3O9P/c1-12(20(32)35-2)28-39(34,38-15-5-3-14(4-6-15)22(24,25)26)36-11-17-16(30)9-18(37-17)29-10-13(7-8-23)19(31)27-21(29)33/h3-8,10,12,16-18,30H,9,11H2,1-2H3,(H,28,34)(H,27,31,33)/b8-7+/t12-,16-,17+,18+,39?/m0/s1
SMILES: C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: 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)/b18-12+/t11-,13-,14+,15-,16?/m1/s1
SMILES: CN(CC1=CC=CC=C1)C2=C(C(=O)N3C=CC=CC3=N2)[C@H]4[C@@H]5[C@@H](C(=O)N(C5=O)C6=CC=CC=C6)N(N4)C7=CC=CC=C7
InChI: InChI=1S/C33H28N6O3/c1-36(21-22-13-5-2-6-14-22)30-27(31(40)37-20-12-11-19-25(37)34-30)28-26-29(39(35-28)24-17-9-4-10-18-24)33(42)38(32(26)41)23-15-7-3-8-16-23/h2-20,26,28-29,35H,21H2,1H3/t26-,28-,29+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)/t5-,6+,10+/m0/s1
SMILES: CSC1=CC=C(C=C1)[C@H]2[C@H](C(=C)NC(=O)N2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H18N2O2S/c1-12-16(18(22)14-6-4-3-5-7-14)17(21-19(23)20-12)13-8-10-15(24-2)11-9-13/h3-11,16-17H,1H2,2H3,(H2,20,21,23)/t16-,17-/m0/s1
SMILES: C[C@@]12[C@H]3CC(C[C@H]3C(=O)[C@@]1(C(C2Cl)Cl)C(=O)OC)(C)C
InChI: InChI=1S/C15H20Cl2O3/c1-13(2)5-7-8(6-13)14(3)9(16)10(17)15(14,11(7)18)12(19)20-4/h7-10H,5-6H2,1-4H3/t7-,8+,9?,10?,14+,15+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)[C@H]3[C@@H](C(=O)OC3=O)SC4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C44H34O12S/c45-39(27-16-6-1-7-17-27)51-26-32-34(53-40(46)28-18-8-2-9-19-28)36(54-41(47)29-20-10-3-11-21-29)37(55-42(48)30-22-12-4-13-23-30)35(52-32)33-38(44(50)56-43(33)49)57-31-24-14-5-15-25-31/h1-25,32-38H,26H2/t32-,33+,34-,35?,36+,37-,38+/m1/s1
SMILES: C1C[C@H]([C@H](CC1)NC(=O)/C=C/C2=CC=CC=C2)NC(=O)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C24H26N2O2/c27-23(17-15-19-9-3-1-4-10-19)25-21-13-7-8-14-22(21)26-24(28)18-16-20-11-5-2-6-12-20/h1-6,9-12,15-18,21-22H,7-8,13-14H2,(H,25,27)(H,26,28)/b17-15+,18-16+/t21-,22+
SMILES: C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N3C=NN=N3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C24H20N6O6/c31-22(16-7-3-1-4-8-16)34-14-19-18(36-23(32)17-9-5-2-6-10-17)13-21(35-19)29-12-11-20(26-24(29)33)30-15-25-27-28-30/h1-12,15,18-19,21H,13-14H2/t18-,19+,21+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N([C@H]1CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)[C@H](CO)O
InChI: InChI=1S/C27H39NO5Si/c1-27(2,3)34(4,5)33-25-17-22(24(30)18-29)28(23(25)16-20-12-8-6-9-13-20)26(31)32-19-21-14-10-7-11-15-21/h6-15,22-25,29-30H,16-19H2,1-5H3/t22-,23-,24-,25-/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCCl)OCC=C
InChI: InChI=1S/C52H82ClN3O12/c1-3-5-6-7-8-9-10-11-12-16-26-54-50(60)66-40-23-24-45-43(37-40)48-41(21-14-18-29-58)39(20-13-17-28-57)36-42-44(55-68-47-22-15-19-32-63-47)38-46(52(67-45,49(42)48)65-31-4-2)56(27-34-62-35-30-59)51(61)64-33-25-53/h4,23-24,36-37,39,41,46-49,57-59H,2-3,5-22,25-35,38H2,1H3,(H,54,60)/t39-,41+,46-,47?,48+,49+,52+/m0/s1
SMILES: C=CCN1CC[C@]23[C@@H]4C(=O)CCC2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI: 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
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@@H](CS2=O)F)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C17H35FO4SSi2/c1-11(2)24(12(3)4)20-9-16-17(15(18)10-23(16)19)21-25(22-24,13(5)6)14(7)8/h11-17H,9-10H2,1-8H3/t15-,16-,17+,23?/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)CN[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI: InChI=1S/C39H43NO18/c1-11-5-18-24(29(46)19(11)9-40-12(2)37(52)53)23-16(8-17-25(32(23)49)28(45)15-6-14(54-4)7-20(41)22(15)27(17)44)30(47)35(18)57-39-34(51)36(26(43)13(3)56-39)58-38-33(50)31(48)21(42)10-55-38/h5-8,12-13,21,26,30-31,33-36,38-43,46-51H,9-10H2,1-4H3,(H,52,53)/t12-,13-,21-,26+,30+,31+,33-,34-,35+,36+,38+,39+/m1/s1
SMILES: CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3CC4=CC=CC=C4C3)NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C
InChI: InChI=1S/C38H56N6O7/c1-9-14-26(31(45)33(47)40-17-10-2)41-32(46)30-28-25(38(28,7)8)20-44(30)34(48)29(24-18-22-15-12-13-16-23(22)19-24)43-35(49)42-27(37(4,5)6)21-51-36(50)39-11-3/h10,12-13,15-16,24-30H,2,9,11,14,17-21H2,1,3-8H3,(H,39,50)(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27+,28-,29-,30-/m0/s1
SMILES: C[C@@H](CCC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C(=O)OC5C(=O)C(OC5=O)C6COC(O6)(C)C)C)C
InChI: InChI=1S/C39H60O9/c1-21(2)22(3)9-10-23(4)27-13-14-28-26-12-11-24-19-25(15-17-38(24,7)29(26)16-18-39(27,28)8)45-35(42)36(43)47-33-31(40)32(46-34(33)41)30-20-44-37(5,6)48-30/h21-30,32-33H,9-20H2,1-8H3/t22?,23-,24-,25-,26-,27+,28-,29-,30?,32?,33?,38-,39+/m0/s1
SMILES: COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)[C@@H]3C[C@@H]3F)N4CC[C@@H](C4=O)C5(CC5)N
InChI: InChI=1S/C21H22FN3O5/c1-30-18-14(24-7-4-12(19(24)27)21(23)5-6-21)3-2-10-16(18)25(15-8-13(15)22)9-11(17(10)26)20(28)29/h2-3,9,12-13,15H,4-8,23H2,1H3,(H,28,29)/t12-,13-,15+/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9)O
InChI: InChI=1S/C46H32Cl2F3N5O6/c1-22-18-24(8-17-35(22)57)38-29-15-16-30-37(43(60)55(41(30)58)28-13-6-23(7-14-28)40-53-34-4-2-3-5-36(34)62-40)31(29)20-32-42(59)56(44(61)45(32,38)25-9-11-27(47)12-10-25)54-39-33(48)19-26(21-52-39)46(49,50)51/h2-15,17-19,21,30-32,37-38,57H,16,20H2,1H3,(H,52,54)/t30-,31+,32-,37-,38-,45+/m0/s1
SMILES: C1CO[C@H]2[C@@H]([N+]1(CC(O2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=CC=C4)C5=CC=C(C=C5)F.[I-]
InChI: InChI=1S/C27H23F7NO2.HI/c28-22-8-6-18(7-9-22)24-25-36-11-10-35(24,15-17-4-2-1-3-5-17)16-23(37-25)19-12-20(26(29,30)31)14-21(13-19)27(32,33)34;/h1-9,12-14,23-25H,10-11,15-16H2;1H/q+1;/p-1/t23?,24-,25+,35?;/m0./s1
SMILES: CC(=O)N1[C@@H]([C@H]2CCC/C(=C\C3=CC=C(C=C3)Cl)/C2=N1)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H20Cl2N2O/c1-14(27)26-22(16-7-11-19(24)12-8-16)20-4-2-3-17(21(20)25-26)13-15-5-9-18(23)10-6-15/h5-13,20,22H,2-4H2,1H3/b17-13+/t20-,22+/m0/s1
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
InChI: InChI=1S/C16H18O9.C9H11NO3/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;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1-4,8,11H,5,10H2,(H,12,13)/b4-2+;/t11-,12-,14-,16+;8-/m10/s1
SMILES: CC(C)(CCCCCN=C(NC#N)N(C)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C37H52N6O9S/c1-37(2,16-9-6-10-17-39-35(40-24-38)42(3)4)23-43(53(46,47)27-13-14-31-32(20-27)51-25-50-31)21-30(44)29(19-26-11-7-5-8-12-26)41-36(45)52-33-22-49-34-28(33)15-18-48-34/h5,7-8,11-14,20,28-30,33-34,44H,6,9-10,15-19,21-23,25H2,1-4H3,(H,39,40)(H,41,45)/t28-,29-,30+,33-,34+/m0/s1
SMILES: C[C@H](CCCOS(=O)(=O)C(F)(F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCOC)C)C
InChI: InChI=1S/C27H43F3O5S/c1-18(6-5-15-35-36(31,32)27(28,29)30)22-9-10-23-21-8-7-19-16-20(34-17-33-4)11-13-25(19,2)24(21)12-14-26(22,23)3/h7,18,20-24H,5-6,8-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=NN=C2S[C@H](C)C#N)C3=CN=CC=C3
InChI: InChI=1S/C17H21N5S/c1-12-6-3-4-8-15(12)22-16(14-7-5-9-19-11-14)20-21-17(22)23-13(2)10-18/h5,7,9,11-13,15H,3-4,6,8H2,1-2H3/t12-,13-,15+/m1/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O.C1CC1N2C=C(C(=O)C3=C2C=C(C=C3)N4CCNCC4)C(=O)O
InChI: InChI=1S/C17H19N3O3.C10H12N2O5S/c21-16-13-4-3-12(19-7-5-18-6-8-19)9-15(13)20(11-1-2-11)10-14(16)17(22)23;1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h3-4,9-11,18H,1-2,5-8H2,(H,22,23);6,9H,2-3,11H2,1H3,(H,15,16)/t;6-,9-/m.1/s1
SMILES: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CCN4C(=O)[C@@H]5CC=CC[C@H]5C4=O
InChI: InChI=1S/C28H31N3O3/c32-25(15-16-31-27(33)23-13-7-8-14-24(23)28(31)34)29-17-19-30(20-18-29)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-12,23-24,26H,13-20H2/t23-,24-/m1/s1
SMILES: CCCCCC([C@@H](/C=C/[C@H]1CC[C@@H]([C@@H]1C/C=C/CCCC(=O)O)O)O)F
InChI: InChI=1S/C21H35FO4/c1-2-3-6-10-18(22)20(24)15-13-16-12-14-19(23)17(16)9-7-4-5-8-11-21(25)26/h4,7,13,15-20,23-24H,2-3,5-6,8-12,14H2,1H3,(H,25,26)/b7-4+,15-13+/t16-,17-,18?,19+,20-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C(=O)N2C3=CC=CC=C3)S(=O)(=O)C
InChI: InChI=1S/C18H17NO4S/c1-12-8-10-13(11-9-12)15-17(24(2,22)23)16(20)18(21)19(15)14-6-4-3-5-7-14/h3-11,15,17H,1-2H3/t15-,17-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)COC(=O)NC4=CC=CC=C4)O)C#N)CCC5=CC(=O)C=C[C@]35C)O
InChI: InChI=1S/C29H32N2O6/c1-27-11-10-20(32)12-17(27)8-9-21-22-13-18(15-30)29(36,28(22,2)14-23(33)25(21)27)24(34)16-37-26(35)31-19-6-4-3-5-7-19/h3-7,10-12,18,21-23,25,33,36H,8-9,13-14,16H2,1-2H3,(H,31,35)/t18-,21-,22-,23-,25+,27-,28-,29-/m0/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@H](OC2=CC(=CC(=C2O1)O)C(=O)OC)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC
InChI: InChI=1S/C30H32O9/c1-30(2,3)29(33)37-17-25-26(38-24-15-20(28(32)35-5)13-21(31)27(24)39-25)19-11-12-22(23(14-19)34-4)36-16-18-9-7-6-8-10-18/h6-15,25-26,31H,16-17H2,1-5H3/t25-,26-/m1/s1
SMILES: CN1CCCC(C1)CN2C3=CC=CC=C3N=C2CN4CCC[C@@H]5[C@H]4C6=C(CC5)C=CC=N6
InChI: InChI=1S/C27H35N5/c1-30-15-5-7-20(17-30)18-32-24-11-3-2-10-23(24)29-25(32)19-31-16-6-9-22-13-12-21-8-4-14-28-26(21)27(22)31/h2-4,8,10-11,14,20,22,27H,5-7,9,12-13,15-19H2,1H3/t20?,22-,27-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CO4
InChI: InChI=1S/C22H25N3O3S/c1-15-7-2-4-10-18(15)23-20(26)14-29-22-24-19-11-5-3-9-17(19)21(27)25(22)13-16-8-6-12-28-16/h3,5-6,8-9,11-12,15,18H,2,4,7,10,13-14H2,1H3,(H,23,26)/t15-,18+/m1/s1
SMILES: C[C@@H]1[C@H](CC(O[C@@H]1CC(=O)OC)OC)OCC2=CC=CC=C2
InChI: InChI=1S/C17H24O5/c1-12-14(21-11-13-7-5-4-6-8-13)10-17(20-3)22-15(12)9-16(18)19-2/h4-8,12,14-15,17H,9-11H2,1-3H3/t12-,14+,15-,17?/m1/s1
SMILES: CCCN1C(=O)[C@]2(CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@@H]2C[NH+](CC4)C)C(=O)NC1=O
InChI: InChI=1S/C19H23N5O5/c1-3-6-23-17(26)19(16(25)20-18(23)27)10-12-9-13(24(28)29)4-5-14(12)22-8-7-21(2)11-15(19)22/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,25,27)/p+1/t15-,19+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI: InChI=1S/C34H46N6O12/c1-17(2)12-22(32(49)40-33-28(46)26(44)27(45)29(52-33)34(50)51)39-31(48)23(14-18-6-4-3-5-7-18)38-25(43)16-36-24(42)15-37-30(47)21(35)13-19-8-10-20(41)11-9-19/h3-11,17,21-23,26-29,33,41,44-46H,12-16,35H2,1-2H3,(H,36,42)(H,37,47)(H,38,43)(H,39,48)(H,40,49)(H,50,51)/t21-,22-,23-,26-,27-,28+,29-,33+/m0/s1
SMILES: CC(C)C[C@H]1[C@@H]2O[C@H](CN1CC3=CC=CC=C3)[C@@H](O2)CO
InChI: InChI=1S/C17H25NO3/c1-12(2)8-14-17-20-15(16(11-19)21-17)10-18(14)9-13-6-4-3-5-7-13/h3-7,12,14-17,19H,8-11H2,1-2H3/t14-,15+,16-,17+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@]4(C3=CC(CC4)(C)C)C)C)C
InChI: InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32)/t21-,22+,24?,27+,28-,29+,30+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N[C@@H]2[C@@H]([C@@H]([C@H](CO2)O)O)O
InChI: InChI=1S/C13H17NO5/c1-7(15)8-2-4-9(5-3-8)14-13-12(18)11(17)10(16)6-19-13/h2-5,10-14,16-18H,6H2,1H3/t10-,11+,12+,13-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2[C@@H]3[C@@](O3)(C(=O)NC2=O)C)OC(=O)C
InChI: InChI=1S/C14H18N2O8/c1-6(17)21-5-9-8(22-7(2)18)4-10(23-9)16-12-14(3,24-12)11(19)15-13(16)20/h8-10,12H,4-5H2,1-3H3,(H,15,19,20)/t8-,9+,10+,12-,14-/m0/s1
SMILES: C1CCC2=NN([C@@]([C@@H]2C1)(C(F)(F)F)O)C(=O)COC3=CC=C(C=C3)C#N
InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)16(25)13-3-1-2-4-14(13)22-23(16)15(24)10-26-12-7-5-11(9-21)6-8-12/h5-8,13,25H,1-4,10H2/t13-,16-/m1/s1
SMILES: C[C@@H](C(=O)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OC3=CC=CC=C3F
InChI: InChI=1S/C20H24FN3O5/c1-12(29-16-9-5-4-8-15(16)21)18(26)23-22-17(25)10-11-24-19(27)13-6-2-3-7-14(13)20(24)28/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,13-,14-/m0/s1
SMILES: CCCCCCCCCCCCOC(=O)N(C)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC6=CC=CC=C6C=C5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H74N2O8/c1-5-8-9-10-11-12-13-14-15-22-34-59-52(58)55(4)49-38-47(54-61-7-3)45-36-41(25-18-20-31-56)44(26-19-21-32-57)50-46-37-43(62-42-28-27-39-23-16-17-24-40(39)35-42)29-30-48(46)63-53(49,51(45)50)60-33-6-2/h6,16-17,23-24,27-30,35-37,41,44,49-51,56-57H,2,5,7-15,18-22,25-26,31-34,38H2,1,3-4H3/t41-,44+,49-,50+,51+,53+/m0/s1
SMILES: C[C@]12CCC3([C@H]([C@@H]1CCC24OCCO4)CCC5=NOC6(C5)CC6)OCCO3
InChI: InChI=1S/C21H31NO5/c1-18-6-9-20(23-10-11-24-20)17(3-2-15-14-19(7-8-19)27-22-15)16(18)4-5-21(18)25-12-13-26-21/h16-17H,2-14H2,1H3/t16-,17-,18-/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]3[C@@H](C(=O)C(=O)O3)O[C@@H]2O1)C
InChI: InChI=1S/C9H10O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h4-6,8H,1-2H3/t4-,5+,6-,8-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)NC4=CC=C(C=C4)C(=O)[O-]
InChI: InChI=1S/C22H18N2O5/c25-19(23-15-10-8-13(9-11-15)22(28)29)14-4-3-5-16(12-14)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-5,8-12,17-18H,6-7H2,(H,23,25)(H,28,29)/p-1/t17-,18+
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)CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)CN6CCCCCCC6
InChI: InChI=1S/C40H48F3N3O5/c1-27-35(25-45-19-5-3-2-4-6-20-45)50-38(51-36(27)30-17-15-28(26-47)16-18-30)33-13-8-12-32(23-33)31-11-7-10-29(22-31)24-44-37(48)34-14-9-21-46(34)39(49)40(41,42)43/h7-8,10-13,15-18,22-23,27,34-36,38,47H,2-6,9,14,19-21,24-26H2,1H3,(H,44,48)/t27-,34+,35+,36+,38+/m1/s1
SMILES: CC(=O)C1=CC(=C(C=C1)OC)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C=O
InChI: InChI=1S/C28H21NO5/c1-15(31)16-11-12-22(34-2)21(13-16)29-26(32)24-23-17-7-3-5-9-19(17)28(14-30,25(24)27(29)33)20-10-6-4-8-18(20)23/h3-14,23-25H,1-2H3/t23?,24-,25-,28?/m0/s1
SMILES: C1CN(CCN1C2=CC=CC=C2)C(=O)CCCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C22H27N3O3/c26-20(24-15-13-23(14-16-24)17-7-2-1-3-8-17)11-6-12-25-21(27)18-9-4-5-10-19(18)22(25)28/h1-5,7-8,18-19H,6,9-16H2/t18-,19+
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC6=CC=CC=C6C=C5)CCCCO)CCCCO)OCC=C)N(CC7=CC8=C(C=C7)OCO8)C(=O)CCC9CCCC9
InChI: InChI=1S/C54H64N2O9/c1-3-28-63-54-50(56(51(59)25-19-36-12-4-5-13-36)34-37-18-23-48-49(29-37)62-35-61-48)33-46(55-60-2)44-31-40(16-8-10-26-57)43(17-9-11-27-58)52(53(44)54)45-32-42(22-24-47(45)65-54)64-41-21-20-38-14-6-7-15-39(38)30-41/h3,6-7,14-15,18,20-24,29-32,36,40,43,50,52-53,57-58H,1,4-5,8-13,16-17,19,25-28,33-35H2,2H3/t40-,43+,50-,52+,53+,54+/m0/s1
SMILES: C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=C(C=C5)OC)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C52H56O10/c1-50(2)51(3)29-30-52(50,62-48(51)53)49(54)61-47-45(59-33-38-21-13-7-14-22-38)43(57-32-37-19-11-6-12-20-37)42(56-31-36-17-9-5-10-18-36)44(46(47)60-34-39-23-15-8-16-24-39)58-35-40-25-27-41(55-4)28-26-40/h5-28,42-47H,29-35H2,1-4H3/t42-,43-,44+,45+,46+,47-,51+,52-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)CSCC4=NNN=C4
InChI: InChI=1S/C16H16N8O5S3/c17-16-19-8(5-32-16)9(22-29)12(25)20-10-13(26)24-11(15(27)28)6(3-31-14(10)24)2-30-4-7-1-18-23-21-7/h1,5,10,14,29H,2-4H2,(H2,17,19)(H,20,25)(H,27,28)(H,18,21,23)/b22-9-/t10-,14-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H25FN2O5/c29-22-17-31(27(34)30-26(22)33)25-16-23(24(18-32)35-25)36-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,23-25,32H,16,18H2,(H,30,33,34)/t23-,24+,25+/m0/s1
SMILES: C[C@@H]1[C@H](OC2=CC(=O)C(=O)C[C@@]12CC=C)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H18O5/c1-3-6-19-9-14(21)13(20)8-17(19)24-18(11(19)2)12-4-5-15-16(7-12)23-10-22-15/h3-5,7-8,11,18H,1,6,9-10H2,2H3/t11-,18+,19+/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=S)C4=CC(=CC=C4)OC
InChI: InChI=1S/C19H20N2O4S2/c1-24-15-8-6-13(7-9-15)20-17-11-27(22,23)12-18(17)21(19(20)26)14-4-3-5-16(10-14)25-2/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
SMILES: C[C@]12CC[C@H](C[C@H]1CCC3C2CC[C@]4(C3CCC4C(=O)CN5N=CN=N5)C)O
InChI: InChI=1S/C22H34N4O2/c1-21-9-7-15(27)11-14(21)3-4-16-17-5-6-19(22(17,2)10-8-18(16)21)20(28)12-26-24-13-23-25-26/h13-19,27H,3-12H2,1-2H3/t14-,15-,16?,17?,18?,19?,21+,22+/m1/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC(=C(C=C2)OC)S(=O)(=O)N(C)C
InChI: InChI=1S/C16H22N2O6S/c1-10-7-12(10)16(20)24-9-15(19)17-11-5-6-13(23-4)14(8-11)25(21,22)18(2)3/h5-6,8,10,12H,7,9H2,1-4H3,(H,17,19)/t10-,12-/m0/s1
SMILES: B1(C[C@@H]2[C@H]3[C@@H](CC(=C2[C@H](O1)C4=CC=CC=C4)C)C(=O)N(C3=O)CC5=CC=CC=C5)O
InChI: InChI=1S/C24H24BNO4/c1-15-12-18-21(24(28)26(23(18)27)14-16-8-4-2-5-9-16)19-13-25(29)30-22(20(15)19)17-10-6-3-7-11-17/h2-11,18-19,21-22,29H,12-14H2,1H3/t18-,19+,21-,22-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC2=CC(=O)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H38O3Si2/c1-19(2,3)24(7,8)22-17-12-14-11-15(21)13-16(14)18(17)23-25(9,10)20(4,5)6/h11,16-18H,12-13H2,1-10H3/t16-,17+,18+/m1/s1
SMILES: CC[C@@H]1C2=C(CC[C@]1(C)C(=O)O)C3=C(C=C2)C=C(C=C3)O
InChI: InChI=1S/C18H20O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4-7,10,16,19H,3,8-9H2,1-2H3,(H,20,21)/t16-,18+/m1/s1
SMILES: CO[C@@H]1CCN2[C@@H]1C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=CO4
InChI: InChI=1S/C17H16N2O4/c1-22-14-6-7-19-15(14)16(20)18-12-5-4-10(9-11(12)17(19)21)13-3-2-8-23-13/h2-5,8-9,14-15H,6-7H2,1H3,(H,18,20)/t14-,15+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)COC2=C(C=CC(=C2)C)C(C)C
InChI: InChI=1S/C20H31N3O2S/c1-13(2)16-10-9-14(3)11-18(16)25-12-19(24)22-23-20(26)21-17-8-6-5-7-15(17)4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,22,24)(H2,21,23,26)/t15-,17+/m0/s1
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)NCCC4=CC=CC=C4)O)O
InChI: InChI=1S/C21H25N7O5/c1-2-22-19(31)16-14(29)15(30)20(33-16)28-11-26-13-17(24-10-25-18(13)28)27-21(32)23-9-8-12-6-4-3-5-7-12/h3-7,10-11,14-16,20,29-30H,2,8-9H2,1H3,(H,22,31)(H2,23,24,25,27,32)/t14-,15+,16-,20+/m0/s1
SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)Cl)C(=O)OC
InChI: InChI=1S/C23H20ClN3O5S/c1-31-16-9-3-13(4-10-16)19-17(11-25)22(27-21(29)20(19)23(30)32-2)33-12-18(28)26-15-7-5-14(24)6-8-15/h3-10,19-20H,12H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
SMILES: C[75Se]C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4CCCC4)O)O
InChI: InChI=1S/C16H23N5O3Se/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1/i25-4
SMILES: C=CCCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2,12-20H,1,3-11H2/t12-,13-,14+,15+,16+/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@@](C1=O)(CC(=C[C@@H]3[C@]24[C@@H](C[C@]5([C@@H]3O[C@](O5)(O4)CC6=CC=CC=C6)C(=C)C)C)CO)O[Si](C)(C)C
InChI: InChI=1S/C31H42O6Si/c1-19(2)28-15-21(4)31-24(27(28)34-30(35-28,36-31)17-22-11-9-8-10-12-22)14-23(18-32)16-29(37-38(5,6)7)25(31)13-20(3)26(29)33/h8-12,14,20-21,24-25,27,32H,1,13,15-18H2,2-7H3/t20-,21+,24-,25+,27+,28+,29+,30+,31+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C[NH3+].[Cl-]
InChI: InChI=1S/C15H21NO.ClH/c1-17-13-6-4-10(5-7-13)15-12-3-2-11(8-12)14(15)9-16;/h4-7,11-12,14-15H,2-3,8-9,16H2,1H3;1H/t11-,12+,14-,15-;/m1./s1
SMILES: C[C@]12CCC(=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C)C4=O)C)OC
InChI: InChI=1S/C21H28O2/c1-13-11-18-16-6-5-14-12-15(23-4)7-9-20(14,2)17(16)8-10-21(18,3)19(13)22/h5,12,16-18H,1,6-11H2,2-4H3/t16-,17+,18+,20+,21+/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)NCCS)O)O)O
InChI: InChI=1S/C25H32N2O8S/c1-27-8-6-25-12-3-5-15(22(25)34-20-14(28)4-2-11(16(20)25)10-13(12)27)33-24-19(31)17(29)18(30)21(35-24)23(32)26-7-9-36/h2-5,12-13,15,17-19,21-22,24,28-31,36H,6-10H2,1H3,(H,26,32)/t12-,13+,15-,17-,18-,19+,21-,22-,24+,25-/m0/s1
SMILES: C1=CC=[N+](C=C1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI: InChI=1S/C20H26N6O13P2/c21-17-12-18(23-8-22-17)26(9-24-12)20-16(30)14(28)11(38-20)7-36-41(33,34)39-40(31,32)35-6-10-13(27)15(29)19(37-10)25-4-2-1-3-5-25/h1-5,8-11,13-16,19-20,27-30H,6-7H2,(H3-,21,22,23,31,32,33,34)/p+1/t10-,11-,13-,14-,15-,16-,19?,20?/m1/s1