EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCOC1=C(C=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4OC)ON2C5=CC=CC=C5)OCC
InChI: InChI=1S/C30H32N2O6/c1-4-6-18-37-24-17-16-20(19-25(24)36-5-2)27-26-28(38-32(27)21-12-8-7-9-13-21)30(34)31(29(26)33)22-14-10-11-15-23(22)35-3/h7-17,19,26-28H,4-6,18H2,1-3H3/t26-,27-,28+/m0/s1
SMILES: CCC[C@H]\1[C@@H](N[C@H](C/C1=N\O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O/c1-2-9-17-19(22-23)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21,23H,2,9,14H2,1H3/b22-19+/t17-,18-,20+/m1/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
InChI: 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
SMILES: C[C@H](C(=O)OCC(=O)C1=CC=C(C=C1)Br)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C20H20BrNO5/c1-10(20(26)27-9-15(23)11-4-6-14(21)7-5-11)22-18(24)16-12-2-3-13(8-12)17(16)19(22)25/h4-7,10,12-13,16-17H,2-3,8-9H2,1H3/t10-,12-,13+,16+,17+/m1/s1
SMILES: C1COCC[NH+]1CC2=CC=C(C=C2)NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C19H24N2O4/c22-18(16-3-1-2-4-17(16)19(23)24)20-15-7-5-14(6-8-15)13-21-9-11-25-12-10-21/h1-2,5-8,16-17H,3-4,9-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1
SMILES: C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC(C1=O)C(C5=CC=CC=C5)O)C)C)[C@H](C)CCCC(C)C
InChI: InChI=1S/C35H52O2/c1-22(2)11-10-12-23(3)28-17-18-30-26-15-16-29-24(4)32(36)27(33(37)25-13-8-7-9-14-25)21-35(29,6)31(26)19-20-34(28,30)5/h7-9,13-15,22-24,27-31,33,37H,10-12,16-21H2,1-6H3/t23-,24+,27?,28-,29+,30+,31+,33?,34-,35+/m1/s1
SMILES: CC(CCC1=CC=CC=C1)N[C@@H]2CCC3=C([C@H]2O)C=CC(=C3C(=O)N)OCC4=CC=CC=C4
InChI: InChI=1S/C28H32N2O3/c1-19(12-13-20-8-4-2-5-9-20)30-24-16-14-22-23(27(24)31)15-17-25(26(22)28(29)32)33-18-21-10-6-3-7-11-21/h2-11,15,17,19,24,27,30-31H,12-14,16,18H2,1H3,(H2,29,32)/t19?,24-,27-/m1/s1
SMILES: C1CC[C@@H]([C@H](C1)N=CC2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)N=CC5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C44H40N2P2/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40/h1-14,17-28,31-34,41-42H,15-16,29-30H2/t41-,42-/m0/s1
SMILES: COC(=O)C1=C[C@H]2C(=O)[C@@H]1C=C[C@@]23C4=CC=CC=C4NC3=O
InChI: InChI=1S/C17H13NO4/c1-22-15(20)10-8-12-14(19)9(10)6-7-17(12)11-4-2-3-5-13(11)18-16(17)21/h2-9,12H,1H3,(H,18,21)/t9-,12+,17-/m1/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H](C=C)O)[C@@H](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)C
InChI: InChI=1S/C29H32O5/c1-4-24(30)26-27(34-28(2,3)33-26)25(31)20-32-29(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h4-19,24-27,30-31H,1,20H2,2-3H3/t24-,25-,26+,27-/m1/s1
SMILES: COC(=O)C1=CO[C@H](C2C1[C@H]3[C@@H]([C@@]24[C@H](O4)O)O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14+,15+,16+,17-/m1/s1
SMILES: C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: 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)/p-1/t13-,14-,16+,17+,18+,22+,23+,24+/m1/s1
SMILES: C[C@H](C(=O)NC1=CC=CC=C1C#N)OC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H19N3O5/c1-12(18(25)22-16-9-5-2-6-13(16)10-21)28-17(24)11-23-19(26)14-7-3-4-8-15(14)20(23)27/h2-6,9,12,14-15H,7-8,11H2,1H3,(H,22,25)/t12-,14-,15+/m1/s1
SMILES: C[C@@H]1[C@H](/C(=C(\C)/OC(=O)C)/C(=O)O1)CCC=C(C)C
InChI: InChI=1S/C15H22O4/c1-9(2)7-6-8-13-10(3)19-15(17)14(13)11(4)18-12(5)16/h7,10,13H,6,8H2,1-5H3/b14-11-/t10-,13-/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CCN4CCOCC4)C(=O)C5CC5)C(=O)NCCO)CO
InChI: InChI=1S/C27H37N3O8/c1-36-21-13-16(15-32)12-18-22-19(26(34)28-4-9-31)14-20(23(33)25(22)38-24(18)21)30(27(35)17-2-3-17)6-5-29-7-10-37-11-8-29/h12-14,17,20,22-23,25,31-33H,2-11,15H2,1H3,(H,28,34)/t20-,22+,23+,25+/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)CNC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H25ClN2O4/c21-16-9-7-15(8-10-16)20(26)22-12-19(25)27-13-18(24)23-11-3-5-14-4-1-2-6-17(14)23/h7-10,14,17H,1-6,11-13H2,(H,22,26)/t14-,17-/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4C=CC3[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)OC
InChI: InChI=1S/C28H22N2O8/c1-37-27(35)13-3-7-15(8-4-13)29-23(31)19-17-11-12-18(20(19)24(29)32)22-21(17)25(33)30(26(22)34)16-9-5-14(6-10-16)28(36)38-2/h3-12,17-22H,1-2H3/t17?,18?,19-,20+,21-,22+
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](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN(C)C[C@H](C7=CC(=CC=C7)O)O
InChI: InChI=1S/C51H55N3O8S/c1-34-18-24-45(25-19-34)63(59,60)53-46(27-36-10-5-4-6-11-36)50(58)52-30-38-12-7-13-40(26-38)41-14-8-16-43(28-41)51-61-48(32-54(3)31-47(57)42-15-9-17-44(56)29-42)35(2)49(62-51)39-22-20-37(33-55)21-23-39/h4-26,28-29,35,46-49,51,53,55-57H,27,30-33H2,1-3H3,(H,52,58)/t35-,46+,47+,48+,49+,51+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CS2)NC(=O)C3=CC=CS3
InChI: InChI=1S/C16H18N2O2S2/c19-15(13-7-3-9-21-13)17-11-5-1-2-6-12(11)18-16(20)14-8-4-10-22-14/h3-4,7-12H,1-2,5-6H2,(H,17,19)(H,18,20)/t11-,12-/m1/s1
SMILES: CCNC(=O)NC1=CC=C(C=C1)[C@@H]2O[C@@H]([C@@H]([C@@H](O2)C3=CC=C(C=C3)CO)C)CN(C)CC=C
InChI: InChI=1S/C26H35N3O4/c1-5-15-29(4)16-23-18(3)24(20-9-7-19(17-30)8-10-20)33-25(32-23)21-11-13-22(14-12-21)28-26(31)27-6-2/h5,7-14,18,23-25,30H,1,6,15-17H2,2-4H3,(H2,27,28,31)/t18-,23+,24+,25+/m0/s1
SMILES: CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H22N2O8/c1-9(30-21-19(27)18(26)17(25)14(8-24)31-21)10-4-2-6-12-15(10)22-13-7-3-5-11(20(28)29)16(13)23-12/h2-7,9,14,17-19,21,24-27H,8H2,1H3,(H,28,29)/t9?,14-,17-,18+,19-,21-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CCC[C@H]2OC3=CC=CC=C3
InChI: InChI=1S/C18H21NO3S/c1-14-10-12-16(13-11-14)23(20,21)19-17-8-5-9-18(17)22-15-6-3-2-4-7-15/h2-4,6-7,10-13,17-19H,5,8-9H2,1H3/t17-,18-/m1/s1
SMILES: CC(C)CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](O[C@H]6OC)[C@@H](C(C)(C)O)O)C
InChI: InChI=1S/C36H60O7/c1-20(2)16-28(38)43-27-12-13-33(7)24-11-14-35-19-36(35,34(24,8)26(37)18-25(33)31(27,3)4)15-10-22(35)21-17-23(42-30(21)41-9)29(39)32(5,6)40/h20-27,29-30,37,39-40H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30+,33+,34-,35+,36+/m0/s1
SMILES: CC1=CC(=C(N1C(C)C)C)C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H28N2O5/c1-12(2)23-13(3)10-18(14(23)4)19(25)11-29-22(28)15(5)24-20(26)16-8-6-7-9-17(16)21(24)27/h6-7,10,12,15-17H,8-9,11H2,1-5H3/t15-,16-,17-/m0/s1
SMILES: CC1=CC(=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)[O-])C(=O)N(C4=O)CC5=CC=CC=C5Cl)Cl
InChI: InChI=1S/C24H21Cl2N3O5/c1-11-8-13(25)9-14-20(11)27-23(34)24(14)19-18(16(28-24)6-7-17(30)31)21(32)29(22(19)33)10-12-4-2-3-5-15(12)26/h2-5,8-9,16,18-19,28H,6-7,10H2,1H3,(H,27,34)(H,30,31)/t16-,18-,19+,24+/m1/s1
SMILES: CC(=C)[C@H](C[C@@H]1[C@@]([C@@H]2[C@H](O1)OC(O2)(C)C)(C=C)O)OC(=O)C
InChI: InChI=1S/C16H24O6/c1-7-16(18)12(8-11(9(2)3)19-10(4)17)20-14-13(16)21-15(5,6)22-14/h7,11-14,18H,1-2,8H2,3-6H3/t11-,12+,13-,14+,16+/m0/s1
SMILES: CC1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OCCNC(=O)C(F)(F)F
InChI: InChI=1S/C18H22F3N3O8/c1-9-6-23-17(28)24(7-9)15-14(29-5-4-22-16(27)18(19,20)21)13(31-11(3)26)12(32-15)8-30-10(2)25/h6-7,12-15H,4-5,8H2,1-3H3,(H,22,27)/t12-,13-,14-,15-/m1/s1
SMILES: CN(C)C(=O)/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C2=O)C=CC=C3OC)OC
InChI: InChI=1S/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3/b9-8+/t14-,18+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC#C
InChI: InChI=1S/C30H43NO6/c1-7-10-31-14-25(35-6)20(5)37-26(15-31)36-17-29-13-22-19(4)8-9-23(22)28(16-32)12-21(29)11-24(18(2)3)30(28,29)27(33)34/h1,11,16,18-23,25-26H,8-10,12-15,17H2,2-6H3,(H,33,34)/t19-,20-,21?,22-,23-,25+,26-,28+,29?,30+/m1/s1
SMILES: CC(=O)[C@@H]1[C@H](C([C@H]2N1C=CC3=CC=CC=C23)(C#N)C#N)C4=CC=C(C=C4)Br
InChI: InChI=1S/C22H16BrN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/t19-,20-,21+/m1/s1
SMILES: C[C@H](CCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C24H42O5S/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29)/t15-,16+,17-,18-,19?,20?,21?,22?,23+,24-/m1/s1
SMILES: CCN1C=[N+]([C@H]([C@H]1C2=C(C=C(C=C2)O)Cl)C3=C(C=C(C=C3)O)Cl)CC.[Br-]
InChI: InChI=1S/C19H20Cl2N2O2.BrH/c1-3-22-11-23(4-2)19(15-8-6-13(25)10-17(15)21)18(22)14-7-5-12(24)9-16(14)20;/h5-11,18-19H,3-4H2,1-2H3,(H-,24,25);1H/t18-,19+;
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)CCCC(=O)O)CN(CC=C)C5CCCC5
InChI: InChI=1S/C39H48N2O6/c1-3-21-41(34-13-4-5-14-34)25-35-27(2)38(30-19-17-28(26-42)18-20-30)47-39(46-35)33-12-7-11-32(23-33)31-10-6-9-29(22-31)24-40-36(43)15-8-16-37(44)45/h3,6-7,9-12,17-20,22-23,27,34-35,38-39,42H,1,4-5,8,13-16,21,24-26H2,2H3,(H,40,43)(H,44,45)/t27-,35+,38+,39+/m1/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@H]1CN(CCOC(=O)C)C[C@@H]2[C@H](CC(=C[C@@H]2C)C)C)C)C
InChI: InChI=1S/C24H41NO2/c1-16-10-18(3)23(19(4)11-16)14-25(8-9-27-22(7)26)15-24-20(5)12-17(2)13-21(24)6/h10,12,18-21,23-24H,8-9,11,13-15H2,1-7H3/t18-,19-,20-,21+,23-,24+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCC[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C18H20O3S/c1-14-10-12-16(13-11-14)22(19,20)21-18-9-5-8-17(18)15-6-3-2-4-7-15/h2-4,6-7,10-13,17-18H,5,8-9H2,1H3/t17-,18-/m0/s1
SMILES: C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=C(C=C3)F)OC)OC
InChI: InChI=1S/C29H43FO8/c1-17-11-16-24(35-5)23(34-4)10-8-7-9-22(20-12-14-21(30)15-13-20)37-28(32)19(3)29(33)27(36-6)25(31)18(2)26(17)38-29/h11-19,22-27,31,33H,7-10H2,1-6H3/b16-11+/t17-,18-,19+,22-,23-,24+,25-,26-,27+,29+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)C#C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C31H32O6/c1-3-27-29(34-19-24-13-7-4-8-14-24)31(36-21-26-17-11-6-12-18-26)30(28(37-27)22-33-23(2)32)35-20-25-15-9-5-10-16-25/h1,4-18,27-31H,19-22H2,2H3/t27-,28-,29-,30-,31-/m1/s1
SMILES: C[N+]1([C@H]2COC(O[C@H]2[C@H]3[C@@H]1COC(O3)C4=CC=CC=C4)C5=CC=CC=C5)CCO
InChI: InChI=1S/C23H28NO5/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-15H2,1H3/q+1/t18-,19-,20+,21+,22?,23?,24?/m0/s1
SMILES: C[C@H]1C[C@@H]([C@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C
InChI: 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
SMILES: C1[C@H]2C[C@H]3[C@@H]1[C@@H]([C@H]2C(=O)NC4=CC=CC(=C4)C(F)(F)F)C(=O)O3
InChI: InChI=1S/C16H14F3NO3/c17-16(18,19)8-2-1-3-9(6-8)20-14(21)12-7-4-10-11(5-7)23-15(22)13(10)12/h1-3,6-7,10-13H,4-5H2,(H,20,21)/t7-,10+,11-,12-,13-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCC(=O)Cl
InChI: InChI=1S/C13H16ClNO3/c14-9(16)2-1-5-15-12(17)10-7-3-4-8(6-7)11(10)13(15)18/h7-8,10-11H,1-6H2/t7-,8+,10+,11-
SMILES: C[C@]1(CC[P@](=O)([C@H]1N2C(=CN=N2)C(=O)OC)C3=CC=CC=C3)O
InChI: InChI=1S/C15H18N3O4P/c1-15(20)8-9-23(21,11-6-4-3-5-7-11)14(15)18-12(10-16-17-18)13(19)22-2/h3-7,10,14,20H,8-9H2,1-2H3/t14-,15-,23-/m1/s1
SMILES: CC1C[C@]12[C@H](OC(=N2)C3=CC=CC=C3)C(=O)O[C@H]4C[C@]5([C@H]([C@H]6[C@@]([C@H](C[C@@H]7[C@]6(CO7)OC(=O)C)O)(C(=O)[C@@H](C(=C4C)C5(C)C)OC(=O)C)C)OC(=O)C8=CC=CC=C8)O
InChI: InChI=1S/C44H49NO13/c1-22-19-42(22)36(56-37(45-42)26-14-10-8-11-15-26)39(51)55-28-20-44(52)35(57-38(50)27-16-12-9-13-17-27)33-41(7,29(48)18-30-43(33,21-53-30)58-25(4)47)34(49)32(54-24(3)46)31(23(28)2)40(44,5)6/h8-17,22,28-30,32-33,35-36,48,52H,18-21H2,1-7H3/t22?,28-,29-,30+,32+,33-,35-,36+,41+,42+,43-,44+/m0/s1
SMILES: CC1=CC[C@@H]2[C@@H]1C=C(CC[C@]2(C)O)/C(=C/CCC(C)C)/C
InChI: InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5,21)19-10-9-16(4)18(19)13-17/h8-9,13-14,18-19,21H,6-7,10-12H2,1-5H3/b15-8+/t18-,19-,20+/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C
InChI: InChI=1S/C23H22N2O3/c1-14-7-10-17(13-15(14)2)24-21(26)16-8-11-18(12-9-16)25-22(27)19-5-3-4-6-20(19)23(25)28/h3-4,7-13,19-20H,5-6H2,1-2H3,(H,24,26)/t19-,20-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@H]3CCCO3)C(=O)N[C@H](C)C4=CC=CC=C4)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)CC6=C(C=CC=C6Cl)F)C
InChI: InChI=1S/C44H54ClFN2O5/c1-29-10-8-21-43(3)38(35-19-17-31(24-33(49)18-16-29)25-36(35)41(50)26-37-39(45)14-7-15-40(37)46)20-22-44(43,52)28-48(27-34-13-9-23-53-34)42(51)47-30(2)32-11-5-4-6-12-32/h4-7,10-12,14-15,17,19,25,30,33-34,38,49,52H,8-9,13,16,18,20-24,26-28H2,1-3H3,(H,47,51)/t30-,33+,34-,38+,43+,44-/m1/s1
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2
InChI: InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14+;/m11./s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NNC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI: InChI=1S/C15H19F3N4O2S/c1-9-4-2-3-5-11(9)19-14(25)21-20-12-7-6-10(15(16,17)18)8-13(12)22(23)24/h6-9,11,20H,2-5H2,1H3,(H2,19,21,25)/t9-,11+/m1/s1
SMILES: CCOC(=O)N1CCN(CC1)C[C@@H]2[C@H]3CC4=C(CCC[C@@]4(C[C@H]3OC2=O)C)C
InChI: InChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h16-17,19H,4-14H2,1-3H3/t16-,17-,19-,22-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2=CC=CC=C2[N+](=O)[O-])O
InChI: InChI=1S/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t10-,11+,13+,14+,15+,17-/m0/s1
SMILES: C[C@H]1CC[C@@]([C@H](C1)OC)(C(=O)OC)[C@]2(CC[C@@H](C2=C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C23H42O4Si/c1-16-11-14-23(20(24)26-8,19(15-16)25-7)22(6)13-12-18(17(22)2)27-28(9,10)21(3,4)5/h16,18-19H,2,11-15H2,1,3-10H3/t16-,18-,19-,22-,23+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3
InChI: InChI=1S/C21H28N4OS/c1-4-13-25-20(17-10-6-5-7-11-17)23-24-21(25)27-14-19(26)22-18-12-8-9-15(2)16(18)3/h4-7,10-11,15-16,18H,1,8-9,12-14H2,2-3H3,(H,22,26)/t15-,16+,18-/m1/s1
SMILES: C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCN(CC4)C5=CC(=CC=C5)OC
InChI: InChI=1S/C26H36N2O3/c1-18-6-5-9-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-10-12-28(13-11-27)19-7-4-8-20(14-19)30-3/h4,7-8,14,21-24H,1,5-6,9-13,15-17H2,2-3H3/p+1/t21-,22-,23+,24-,26-/m1/s1
SMILES: C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[32P](=O)(O)O)O)O)N
InChI: 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/i19+1
SMILES: CCOC1=CC(=C(C=C1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCNC(=O)C)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)Cl)C(C)(C)C
InChI: InChI=1S/C36H42Cl3N5O3/c1-6-47-31-22-29(36(3,4)5)30(39)21-28(31)34-41-32(24-7-11-26(37)12-8-24)33(25-9-13-27(38)14-10-25)44(34)35(46)43-19-17-42(18-20-43)16-15-40-23(2)45/h7-14,21-22,32-33H,6,15-20H2,1-5H3,(H,40,45)/t32-,33+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(O2)[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1S/C19H23N3O4S/c1-12-6-2-3-7-13(12)20-17(23)11-27-19-22-21-18(26-19)16-10-24-14-8-4-5-9-15(14)25-16/h4-5,8-9,12-13,16H,2-3,6-7,10-11H2,1H3,(H,20,23)/t12-,13+,16-/m0/s1
SMILES: CC(=CC(=O)O)CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)OC=O)(C)C)C
InChI: InChI=1S/C21H34O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h13-14,16-17H,6-12H2,1-5H3,(H,23,24)/t16-,17+,20-,21+/m0/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)Br)O
InChI: InChI=1S/C36H25Br2NO7/c1-46-28-14-19(13-25(37)34(28)43)29-21-11-12-22-30(23(21)15-24-31(29)27(40)16-26(38)33(24)42)36(45)39(35(22)44)20-9-7-18(8-10-20)32(41)17-5-3-2-4-6-17/h2-11,13-14,16,22-23,29-30,43H,12,15H2,1H3/t22-,23+,29-,30-/m0/s1
SMILES: CC1=CCCC2=C1C=C([C@@H]3[C@]2([C@H](C[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C33H50O4/c1-20(2)12-10-14-22(4)26-16-17-31(7)30-28(36-23(5)34)18-25-21(3)13-11-15-27(25)33(30,9)29(37-24(6)35)19-32(26,31)8/h13,18,20,22,26,29-30H,10-12,14-17,19H2,1-9H3/t22-,26-,29+,30+,31+,32-,33-/m1/s1
SMILES: COC(=O)C[C@@H]1C[C@@H](NC(=O)[C@@H]1C[Sn](C)(C)C)CC2=CC=CC=C2
InChI: InChI=1S/C16H20NO3.3CH3.Sn/c1-11-13(10-15(18)20-2)9-14(17-16(11)19)8-12-6-4-3-5-7-12;;;;/h3-7,11,13-14H,1,8-10H2,2H3,(H,17,19);3*1H3;/t11-,13+,14+;;;;/m1..../s1
SMILES: CC1=C(C(=CC=C1)C)C(=O)OCC(=O)CNC(=O)CCCCCNC(=O)[C@H](CC2=CC(=C(C=C2)O)[125I])NC(=O)[C@H](CCCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)NC(=O)C
InChI: InChI=1S/C45H62IN7O10S/c1-27-12-11-13-28(2)40(27)44(61)63-25-31(55)24-49-39(58)16-5-4-9-21-48-42(59)34(23-30-18-19-36(56)32(46)22-30)51-43(60)33(50-29(3)54)14-8-10-20-47-38(57)17-7-6-15-37-41-35(26-64-37)52-45(62)53-41/h11-13,18-19,22,33-35,37,41,56H,4-10,14-17,20-21,23-26H2,1-3H3,(H,47,57)(H,48,59)(H,49,58)(H,50,54)(H,51,60)(H2,52,53,62)/t33-,34-,35-,37-,41-/m0/s1/i46-2
SMILES: C/C/1=C\CC[C@]2(C=C([C@H](CC/C(=C/CC1)/C)[C@H]3[C@@H]2OC(=O)O3)CO)C
InChI: InChI=1S/C21H30O4/c1-14-6-4-7-15(2)9-10-17-16(13-22)12-21(3,11-5-8-14)19-18(17)24-20(23)25-19/h7-8,12,17-19,22H,4-6,9-11,13H2,1-3H3/b14-8+,15-7+/t17-,18-,19-,21-/m0/s1
SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC([C@H](CC3=CC=CC=C3)/C=C/[C@@H](CSC4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI: InChI=1S/C39H53N3O4S2/c1-39(2,3)40-38(44)36-24-31-16-10-11-17-33(31)25-42(36)26-37(43)32(22-28-12-6-5-7-13-28)18-20-34(41-48(4,45)46)27-47-35-21-19-29-14-8-9-15-30(29)23-35/h5-9,12-15,18-21,23,31-34,36-37,41,43H,10-11,16-17,22,24-27H2,1-4H3,(H,40,44)/b20-18+/t31-,32-,33+,34-,36?,37?/m0/s1
SMILES: C[C@@H](C1=CN(N=N1)[C@@H](CC2=CC=CC=C2)CO)O/N=C\3/[C@H]4CCN5C(=O)N(C(=O)N5[C@H]4[C@@H]([C@H]6[C@@H]3O6)O)C7=CC=CC=C7
InChI: InChI=1S/C29H31N7O6/c1-17(22-15-33(32-30-22)20(16-37)14-18-8-4-2-5-9-18)42-31-23-21-12-13-34-28(39)35(19-10-6-3-7-11-19)29(40)36(34)24(21)25(38)27-26(23)41-27/h2-11,15,17,20-21,24-27,37-38H,12-14,16H2,1H3/b31-23-/t17-,20-,21+,24+,25-,26+,27-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@]2(CCC[C@]3([C@H]2CCC4=C3C=CC(=C4)C(C)C)C)C
InChI: InChI=1S/C27H36O3S/c1-19(2)21-9-13-24-22(17-21)10-14-25-26(4,15-6-16-27(24,25)5)18-30-31(28,29)23-11-7-20(3)8-12-23/h7-9,11-13,17,19,25H,6,10,14-16,18H2,1-5H3/t25-,26-,27+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H](NC1=O)[C@@H](C)C(=O)CC(=O)OCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H39NO7Si/c1-13(15(24)11-16(25)28-12-29-20(27)21(3,4)5)18-17(19(26)23-18)14(2)30-31(9,10)22(6,7)8/h13-14,17-18H,11-12H2,1-10H3,(H,23,26)/t13-,14+,17+,18-/m0/s1
SMILES: CC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=C(C=CC(=C5)Cl)Cl
InChI: InChI=1S/C22H16Cl2N2O3/c1-11(27)19-17-18(20-14-5-3-2-4-12(14)8-9-25(19)20)22(29)26(21(17)28)16-10-13(23)6-7-15(16)24/h2-10,17-20H,1H3/t17-,18+,19-,20-/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)C(=C3Br)[Sn](C)(C)C)C
InChI: InChI=1S/C10H12BrO2.3CH3.Sn/c1-10(2)12-8-5-3-6(7(11)4-5)9(8)13-10;;;;/h5-6,8-9H,3H2,1-2H3;3*1H3;/t5-,6+,8-,9+;;;;/m0..../s1
SMILES: CC1=CCC[C@@]\2([C@@H]1C[C@H](C/C2=N\NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OC)C
InChI: InChI=1S/C21H28N2O4S/c1-14-7-9-17(10-8-14)28(25,26)23-22-19-13-16(20(24)27-4)12-18-15(2)6-5-11-21(18,19)3/h6-10,16,18,23H,5,11-13H2,1-4H3/b22-19+/t16-,18-,21-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CN4C=NC5=C4N=C(N=C5OCC6=CC=CC=C6)N)CCC7[C@@]3(CCC(=O)C7)C
InChI: InChI=1S/C33H41N5O4/c1-32-14-12-22(39)16-21(32)8-9-23-24-10-11-26(33(24,2)15-13-25(23)32)42-27(40)17-38-19-35-28-29(38)36-31(34)37-30(28)41-18-20-6-4-3-5-7-20/h3-7,19,21,23-26H,8-18H2,1-2H3,(H2,34,36,37)/t21?,23-,24-,25-,26-,32-,33-/m0/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@@H](N[C@]3([C@@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CCSC
InChI: InChI=1S/C20H24FN3O3S/c1-3-4-8-24-17(25)15-14(7-9-28-2)23-20(16(15)18(24)26)12-10-11(21)5-6-13(12)22-19(20)27/h5-6,10,14-16,23H,3-4,7-9H2,1-2H3,(H,22,27)/t14-,15+,16-,20-/m0/s1
SMILES: C[C@@H](C12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=CC=C6C(F)(F)F)O
InChI: InChI=1S/C27H20F3NO3/c1-14(32)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(34)31(24(22)33)20-13-7-6-12-19(20)27(28,29)30/h2-14,21-23,32H,1H3/t14-,21?,22-,23-,26?/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)Cl)O)OC)C(=O)NC4=O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C28H23Cl2FN2O6/c1-28-16(26(37)33(27(28)38)12-3-6-19(31)17(29)9-12)10-15-13(4-5-14-21(15)25(36)32-24(14)35)22(28)11-7-18(30)23(34)20(8-11)39-2/h3-4,6-9,14-16,21-22,34H,5,10H2,1-2H3,(H,32,35,36)/t14-,15+,16-,21-,22-,28+/m0/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H20N2O4S/c1-3-25-19(24)14-10(2)15(16(20)22)26-18(14)21-17(23)13-9-12(13)11-7-5-4-6-8-11/h4-8,12-13H,3,9H2,1-2H3,(H2,20,22)(H,21,23)/t12-,13-/m1/s1
SMILES: C1C[NH+]2CC[NH+]1[C@@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C18H20N2/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)20-13-11-19(17)12-14-20/h1-10,17-18H,11-14H2/p+2/t17-,18-/m1/s1
SMILES: CC(=NO)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21,26H,6-13H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+/m0/s1
SMILES: CCCCN(CC1=CC=CN1CC2=CC(=CC=C2)OC)C(=O)[C@@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C27H32N2O2/c1-3-4-15-29(27(30)26-18-25(26)22-11-6-5-7-12-22)20-23-13-9-16-28(23)19-21-10-8-14-24(17-21)31-2/h5-14,16-17,25-26H,3-4,15,18-20H2,1-2H3/t25-,26-/m1/s1
SMILES: CCOC(=O)[C@@]12C[C@H]3CCC[C@]3(O1)N(C2=O)CCC4=CN(C5=CC=CC=C54)CC6=CC=CC=C6
InChI: InChI=1S/C28H30N2O4/c1-2-33-26(32)27-17-22-11-8-15-28(22,34-27)30(25(27)31)16-14-21-19-29(18-20-9-4-3-5-10-20)24-13-7-6-12-23(21)24/h3-7,9-10,12-13,19,22H,2,8,11,14-18H2,1H3/t22-,27+,28-/m1/s1
SMILES: CC(=CCC/C(=C/CC[C@@](CSC)([C@H]1CC[C@]1(C)SC2=CC=CC=C2)O)/C)C
InChI: InChI=1S/C25H38OS2/c1-20(2)11-9-12-21(3)13-10-17-25(26,19-27-5)23-16-18-24(23,4)28-22-14-7-6-8-15-22/h6-8,11,13-15,23,26H,9-10,12,16-19H2,1-5H3/b21-13+/t23-,24-,25+/m0/s1
SMILES: CCOC(=O)[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)N(C)C)C(=O)N(C2=O)C)C
InChI: InChI=1S/C19H25N3O4/c1-6-26-18(25)19(2)14-13(16(23)22(5)17(14)24)15(20-19)11-7-9-12(10-8-11)21(3)4/h7-10,13-15,20H,6H2,1-5H3/p+1/t13-,14-,15-,19+/m0/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)CO
InChI: InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(18-28)24(13-14-25(21)27)20(2)7-5-15-26(3,4)30/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,27+/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)I)O
InChI: InChI=1S/C39H30ClFIN3O6/c1-51-26-14-15-28(32(46)18-26)34-27-16-17-29-33(37(49)44(35(29)47)25-12-8-23(42)9-13-25)30(27)19-31-36(48)45(43-24-10-6-22(41)7-11-24)38(50)39(31,34)20-2-4-21(40)5-3-20/h2-16,18,29-31,33-34,43,46H,17,19H2,1H3/t29-,30+,31-,33-,34+,39+/m0/s1
SMILES: CC([C@H]1C(=O)N[C@H]2[C@@H]3[C@H](O[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=C(C=C6)O)OC(O3)(C)C)O
InChI: InChI=1S/C38H49N7O10/c1-19(46)28-35(51)45-29-30(53-37-31(29)54-38(2,3)55-37)36(52)43-26(16-20-11-13-22(47)14-12-20)33(49)42-27(17-21-18-40-24-9-5-4-8-23(21)24)34(50)41-25(32(48)44-28)10-6-7-15-39/h4-5,8-9,11-14,18-19,25-31,37,40,46-47H,6-7,10,15-17,39H2,1-3H3,(H,41,50)(H,42,49)(H,43,52)(H,44,48)(H,45,51)/t19?,25-,26-,27+,28-,29+,30-,31+,37+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C(C=CC(=C23)Cl)O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H15Cl2NO/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-14(20)8-9-15(22)18(16)21-17/h1-2,4-9,12-13,17,21-22H,3H2/t12-,13-,17-/m0/s1