EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)OC(F)(F)F)O)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C28H16Cl2F8N2O6/c1-39-22(42)10-4-3-9-12(14(10)23(39)43)7-26(29)24(44)40(21-19(34)17(32)16(31)18(33)20(21)35)25(45)27(26,30)15(9)11-6-8(2-5-13(11)41)46-28(36,37)38/h2-3,5-6,10,12,14-15,41H,4,7H2,1H3/t10-,12+,14-,15+,26+,27-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC(=C6)Br)O)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C40H30BrClN2O6/c1-21(45)22-10-13-26(14-11-22)43-36(47)29-16-15-28-30(34(29)38(43)49)20-32-37(48)44(27-9-5-8-25(42)19-27)39(50)40(32,23-6-3-2-4-7-23)35(28)31-18-24(41)12-17-33(31)46/h2-15,17-19,29-30,32,34-35,46H,16,20H2,1H3/t29-,30+,32-,34-,35+,40+/m0/s1
SMILES: CC(=O)O[C@H]\1[C@H]([C@@H]([C@H](O/C1=C\C=C)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C32H34O6/c1-3-13-28-31(37-24(2)33)32(36-22-27-18-11-6-12-19-27)30(35-21-26-16-9-5-10-17-26)29(38-28)23-34-20-25-14-7-4-8-15-25/h3-19,29-32H,1,20-23H2,2H3/b28-13-/t29-,30-,31-,32+/m1/s1
SMILES: CC(C)(C)N1C(=NN=N1)SCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl
InChI: InChI=1S/C11H18ClN5O3S2/c1-11(2,3)17-10(14-15-16-17)21-4-9(18)13-8-6-22(19,20)5-7(8)12/h7-8H,4-6H2,1-3H3,(H,13,18)/t7-,8+/m0/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)OC4(O3)CCCCC4)O)C
InChI: InChI=1S/C15H24O6/c1-13(2)18-9-15(21-13)12(16)11-10(8-17-15)19-14(20-11)6-4-3-5-7-14/h10-12,16H,3-9H2,1-2H3/t10-,11-,12+,15+/m1/s1
SMILES: CC(C)C(=O)N(CCC1=C(C=CC(=C1)OC)OC)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C29H36N2O7/c1-17(2)29(35)31(13-11-18-15-19(36-3)9-10-23(18)37-4)22-16-21(28(34)30-12-14-32)25-20-7-5-6-8-24(20)38-27(25)26(22)33/h5-10,15-17,22,25-27,32-33H,11-14H2,1-4H3,(H,30,34)/t22-,25+,26+,27+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C
InChI: 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
SMILES: COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CO)C([C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OC)OC)OC)OC)OC)OC)OC
InChI: InChI=1S/C26H50O15/c1-29-12-16-19(32-4)21(34-6)23(36-8)25(40-16)38-14(10-27)18(31-3)15(11-28)39-26-24(37-9)22(35-7)20(33-5)17(41-26)13-30-2/h14-28H,10-13H2,1-9H3/t14-,15-,16+,17+,19+,20+,21-,22-,23+,24+,25+,26+/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)C4=C(C(=C(C(=C4F)F)F)F)F)CN5CCN(CC5)CC6=CC=CC=C6
InChI: InChI=1S/C37H36F5N3O4/c1-22-28(20-45-16-14-44(15-17-45)19-23-6-3-2-4-7-23)48-37(49-35(22)25-12-10-24(21-46)11-13-25)26-8-5-9-27(18-26)43-36(47)29-30(38)32(40)34(42)33(41)31(29)39/h2-13,18,22,28,35,37,46H,14-17,19-21H2,1H3,(H,43,47)/t22-,28+,35+,37+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)N5)O)C8=C(O6)C=CC=N8
InChI: InChI=1S/C25H25N3O3/c29-16-6-5-14-10-18-25(30)11-15-20-17(2-1-8-26-20)31-22(15)23-24(25,19(14)21(16)27-23)7-9-28(18)12-13-3-4-13/h1-2,5-6,8,13,18,23,27,29-30H,3-4,7,9-12H2/t18?,23-,24-,25+/m0/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)O)OCC)Cl)C7=CC=C(C=C7)F)Cl
InChI: InChI=1S/C36H31Cl2FN2O6/c1-3-19-5-10-22(11-6-19)40-31(43)25-15-14-24-26(29(25)32(40)44)18-35(37)33(45)41(23-12-8-21(39)9-13-23)34(46)36(35,38)30(24)20-7-16-27(42)28(17-20)47-4-2/h5-14,16-17,25-26,29-30,42H,3-4,15,18H2,1-2H3/t25-,26+,29-,30-,35+,36-/m0/s1
SMILES: CC(C)(C)C1=NC(=NC=C1)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5
InChI: InChI=1S/C27H31N5O4/c1-27(2,3)22-13-14-28-25(32-22)30-20-15-34-24-21(16-35-23(20)24)31-26(33)29-17-9-11-19(12-10-17)36-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,28,30,32)(H2,29,31,33)/t20-,21-,23+,24+/m0/s1
SMILES: CC1(O[C@H]2[C@H]([C@@H](O[C@H]2O1)CO)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C
InChI: InChI=1S/C23H25NO6/c1-23(2)29-20-19(18(11-25)28-21(20)30-23)24-22(26)27-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-21,25H,11-12H2,1-2H3,(H,24,26)/t18-,19-,20-,21-/m0/s1
SMILES: COC1=CC(=C(C=C1)N[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C13H18N2O8/c1-22-6-2-3-7(8(4-6)15(20)21)14-13-12(19)11(18)10(17)9(5-16)23-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11+,12+,13-/m0/s1
SMILES: C/C=C(\C)/C[C@H](C)[C@@H]([C@@H](C)[C@@H]1[C@@H]([C@@H](C[C@@]2(O1)[C@H](C[C@@H]([C@H](O2)[C@@H](C)[C@H]([C@@H](C)C=C)O)C)O)OC)C)O
InChI: InChI=1S/C29H52O6/c1-11-16(3)13-18(5)26(32)22(9)28-20(7)23(33-10)15-29(35-28)24(30)14-19(6)27(34-29)21(8)25(31)17(4)12-2/h11-12,17-28,30-32H,2,13-15H2,1,3-10H3/b16-11+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26-,27-,28-,29+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=NC3=C(N=CN=C32)N)CS(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H20ClN5O6S/c1-10(27)30-16-14(7-33(29)13-5-3-12(21)4-6-13)32-20(17(16)31-11(2)28)26-9-25-15-18(22)23-8-24-19(15)26/h3-6,8-9,14,16-17,20H,7H2,1-2H3,(H2,22,23,24)/t14-,16-,17-,20-,33?/m1/s1
SMILES: C1CC[C@H]2[C@@H]([C@@H]2C(=O)NC3=CC=C(C=C3)Br)C=CC1
InChI: InChI=1S/C16H18BrNO/c17-11-7-9-12(10-8-11)18-16(19)15-13-5-3-1-2-4-6-14(13)15/h3,5,7-10,13-15H,1-2,4,6H2,(H,18,19)/t13-,14-,15-/m0/s1
SMILES: CCC1=C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI: InChI=1S/C45H54N4O8/c1-7-27-20-28-23-44(40(51)55-5,36-30(14-18-48(24-27)25-28)29-12-9-10-13-33(29)46-36)32-21-31-34(22-35(32)54-4)47-37-43(31)16-19-49-17-11-15-42(8-2,38(43)49)39(57-26(3)50)45(37,53)41(52)56-6/h9-13,15,20-22,28,37-39,46-47,53H,7-8,14,16-19,23-25H2,1-6H3/t28-,37+,38-,39+,42+,43-,44-,45-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@H]6[C@@H]([C@H]([C@H](C(O6)C(=O)O)O)O)O
InChI: InChI=1S/C33H37NO17/c1-10-29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)21-20(23(12)38)22(37)11-4-3-5-14(47-2)18(11)24(21)39/h3-5,10,13,15,17,26-30,32,35,38,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,17-,26-,27+,28+,29-,30?,32+,33-/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C19H30N2O4S2/c1-3-20(4-2)26(22,23)17-11-13-18(14-12-17)27(24,25)21-15-7-9-16-8-5-6-10-19(16)21/h11-14,16,19H,3-10,15H2,1-2H3/t16-,19+/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)CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=NC(=C(O7)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C50H42N4O5S/c1-32-44(31-60-50-54-45(35-13-4-2-5-14-35)47(59-50)36-15-6-3-7-16-36)57-49(58-46(32)37-24-22-33(30-55)23-25-37)40-19-11-18-39(27-40)38-17-10-12-34(26-38)28-52-48(56)43-29-51-41-20-8-9-21-42(41)53-43/h2-27,29,32,44,46,49,55H,28,30-31H2,1H3,(H,52,56)/t32-,44+,46+,49+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]([C@@H]1[C@H](OC(O1)(C)C)C=O)[C@H](C#C[Si](C)(C)C)O
InChI: InChI=1S/C19H36O5Si2/c1-9-26(10-2,11-3)24-17(15(21)12-13-25(6,7)8)18-16(14-20)22-19(4,5)23-18/h14-18,21H,9-11H2,1-8H3/t15-,16+,17+,18-/m0/s1
SMILES: C=CCOC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C19H24N2O4/c1-2-12-25-18-13-15(21(23)24)9-10-16(18)19(22)20-11-5-7-14-6-3-4-8-17(14)20/h2,9-10,13-14,17H,1,3-8,11-12H2/t14-,17+/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOC(C)(C)C)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)OC6=CC=C(C=C6)SC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C58H81FN2O8S/c1-7-9-10-11-12-13-14-15-16-21-37-65-56(64)61(41-42-24-26-44(59)27-25-42)53-40-51(60-69-57(3,4)5)49-38-43(22-17-19-34-62)48(23-18-20-35-63)54-50-39-46(67-45-28-31-47(70-6)32-29-45)30-33-52(50)68-58(53,55(49)54)66-36-8-2/h8,24-33,38-39,43,48,53-55,62-63H,2,7,9-23,34-37,40-41H2,1,3-6H3/t43-,48+,53-,54+,55+,58+/m0/s1
SMILES: CCN1C(=C(C(=N1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(C=C3)OC)C
InChI: InChI=1S/C20H28N2O7/c1-4-22-11(2)14(9-12-5-7-13(27-3)8-6-12)19(21-22)29-20-18(26)17(25)16(24)15(10-23)28-20/h5-8,15-18,20,23-26H,4,9-10H2,1-3H3/t15-,16-,17+,18-,20+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC(=O)C3=CC=CC=C3)CC=C)C
InChI: InChI=1S/C17H20O5/c1-4-8-12-13-14(22-17(2,3)21-13)16(19-12)20-15(18)11-9-6-5-7-10-11/h4-7,9-10,12-14,16H,1,8H2,2-3H3/t12-,13-,14-,16+/m1/s1
SMILES: B(C/C=C/C)([C@@H]1C[C@@H]2[C@@H](C2(C)C)C[C@H]1C)[C@@H]3C[C@@H]4[C@@H](C4(C)C)C[C@H]3C
InChI: InChI=1S/C24H41B/c1-8-9-10-25(21-13-19-17(11-15(21)2)23(19,4)5)22-14-20-18(12-16(22)3)24(20,6)7/h8-9,15-22H,10-14H2,1-7H3/b9-8+/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
SMILES: C[C@@H]1[C@@H](C[C@H]([C@@H](O1)[C@]2(CC(=NC2(C)C#N)/C=C\3/CC(C(=O)N3)(C)COC(C)(C)C)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C38H49N3O5/c1-26-31(43-22-27-14-10-8-11-15-27)19-32(44-23-28-16-12-9-13-17-28)33(46-26)37(6)21-30(41-38(37,7)24-39)18-29-20-36(5,34(42)40-29)25-45-35(2,3)4/h8-18,26,31-33H,19-23,25H2,1-7H3,(H,40,42)/b29-18-/t26-,31-,32-,33-,36?,37-,38?/m1/s1
SMILES: C[C@H]1[C@H](N(C(=O)N1C)C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)C2=CC=CC=C2
InChI: InChI=1S/C21H29N3O4/c1-7-11-16(22-19(26)28-21(3,4)5)18(25)24-17(14(2)23(6)20(24)27)15-12-9-8-10-13-15/h7-10,12-14,16-17H,1,11H2,2-6H3,(H,22,26)/t14-,16-,17-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C(C)(C)C)C5=CC=CC(=C5O)CC=C
InChI: InChI=1S/C30H31NO5/c1-6-8-16-9-7-10-18(27(16)34)23-17-11-12-19-24(29(36)31(28(19)35)30(3,4)5)20(17)14-21-22(32)13-15(2)26(33)25(21)23/h6-7,9-11,13,19-20,23-24,34H,1,8,12,14H2,2-5H3/t19-,20+,23+,24-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)N=C2N)/C=C/Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C11H17BrN3O13P3/c12-2-1-6-4-15(11(13)14-10(6)17)9-3-7(16)8(26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,7-9,16H,3,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@@H](C([C@@H]3N2C4=CC=CC=C4C=C3)(C#N)C#N)C5=CC=CC=C5Br
InChI: InChI=1S/C27H18BrN3O/c28-21-12-6-5-11-20(21)24-25(26(32)19-9-2-1-3-10-19)31-22-13-7-4-8-18(22)14-15-23(31)27(24,16-29)17-30/h1-15,23-25H/t23-,24+,25+/m1/s1
SMILES: CCC(=O)N([C@@H]1CCN(C[C@H]1C)C[C@H](C2=CC=CC=C2)OC(=O)CC)C3=CC=CC=C3
InChI: InChI=1S/C26H34N2O3/c1-4-25(29)28(22-14-10-7-11-15-22)23-16-17-27(18-20(23)3)19-24(31-26(30)5-2)21-12-8-6-9-13-21/h6-15,20,23-24H,4-5,16-19H2,1-3H3/t20-,23-,24-/m1/s1
SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]2C[C@@H]([C@H]3C(=C2)CCC(=O)N3CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C28H38N2O5/c1-28(2,3)35-27(33)29-15-9-8-12-23(29)21-16-20-13-14-24(31)30(18-19-10-6-5-7-11-19)25(20)22(17-21)26(32)34-4/h5-7,10-11,16,21-23,25H,8-9,12-15,17-18H2,1-4H3/t21-,22-,23-,25+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H]2C[C@H]1[C@@H](C2)OC
InChI: InChI=1S/C15H30O2Si/c1-15(2,3)18(5,6)17-10-12-7-11-8-13(12)14(9-11)16-4/h11-14H,7-10H2,1-6H3/t11-,12-,13-,14-/m1/s1
SMILES: CC(=O)[C@H]1[C@@H]2C[C@@H]([NH+](C[C@@]2(OC1=O)C)C)C3=CC=CC=C3
InChI: InChI=1S/C17H21NO3/c1-11(19)15-13-9-14(12-7-5-4-6-8-12)18(3)10-17(13,2)21-16(15)20/h4-8,13-15H,9-10H2,1-3H3/p+1/t13-,14+,15-,17-/m0/s1
SMILES: C1[C@H]([C@@H]([C@@H]([C@H]1N2C3=CC(=C(C=C3N=C2Br)Cl)Cl)O)O)CO
InChI: InChI=1S/C13H13BrCl2N2O3/c14-13-17-8-2-6(15)7(16)3-9(8)18(13)10-1-5(4-19)11(20)12(10)21/h2-3,5,10-12,19-21H,1,4H2/t5-,10-,11-,12+/m0/s1
SMILES: C(=O)N1[C@H]2[C@H](N=C(N2)N)N([C@H]3[C@H]1NC(=N3)N)C=O
InChI: InChI=1S/C8H12N8O2/c9-7-11-3-5(13-7)16(2-18)6-4(15(3)1-17)12-8(10)14-6/h1-6H,(H3,9,11,13)(H3,10,12,14)/t3-,4-,5-,6+/m0/s1
SMILES: C1CO[C@H]2C1=CC[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C16H15NO3/c18-15-12-7-6-10-8-9-20-14(10)13(12)16(19)17(15)11-4-2-1-3-5-11/h1-6,12-14H,7-9H2/t12-,13-,14+/m1/s1
SMILES: COCO[C@@H]1C[C@H]([C@@H]([C@@H]2[C@H]1OCO2)O)COCC3=C(C=CC(=C3)OC)OC
InChI: InChI=1S/C19H28O8/c1-21-10-25-16-7-13(17(20)19-18(16)26-11-27-19)9-24-8-12-6-14(22-2)4-5-15(12)23-3/h4-6,13,16-20H,7-11H2,1-3H3/t13-,16+,17-,18-,19+/m0/s1
SMILES: CC(=O)O[C@@H]1C[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C30H32O5/c1-21(31)33-26-19-22(27-28(26)35-29(2,3)34-27)20-32-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-28H,19-20H2,1-3H3/t22-,26-,27-,28+/m1/s1
SMILES: CCCCCCCCCCCCCCCCOC[C@H]([C@@H]1[C@H](OC(O1)(C)C)[C@H]2COC(O2)(C)C)OCCCCCCCCCCCCCCCC
InChI: InChI=1S/C44H86O6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39(41-42(50-44(5,6)49-41)40-38-47-43(3,4)48-40)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h39-42H,7-38H2,1-6H3/t39-,40-,41-,42-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7)O)Cl)C(=O)N(C5=O)C8=CC=C(C=C8)Cl
InChI: InChI=1S/C39H31Cl2N3O5/c1-21-7-11-24(12-8-21)42-44-36(47)31-20-30-27(17-18-29-33(30)37(48)43(35(29)46)25-13-9-23(40)10-14-25)34(28-16-15-26(45)19-32(28)41)39(31,38(44)49)22-5-3-2-4-6-22/h2-17,19,29-31,33-34,42,45H,18,20H2,1H3/t29-,30+,31-,33-,34+,39+/m0/s1
SMILES: C[C@H]1[C@@H](C(CC1=O)(C(=O)OC)C(=O)OC)C2=CC=CC=C2
InChI: InChI=1S/C16H18O5/c1-10-12(17)9-16(14(18)20-2,15(19)21-3)13(10)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/t10-,13-/m1/s1
SMILES: C1CC[C@]23CCN([C@@H]([C@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C25H29NO3/c27-19-6-5-18-14-22-20-3-1-2-9-25(20,21(18)15-19)10-12-26(22)11-8-17-4-7-23-24(13-17)29-16-28-23/h4-7,13,15,20,22,27H,1-3,8-12,14,16H2/t20-,22-,25+/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)CN2C[C@]34C=C[C@H](O3)[C@@H]([C@H]4C2=O)C(=O)O
InChI: InChI=1S/C19H21NO7/c1-24-12-6-10(7-13(25-2)16(12)26-3)8-20-9-19-5-4-11(27-19)14(18(22)23)15(19)17(20)21/h4-7,11,14-15H,8-9H2,1-3H3,(H,22,23)/t11-,14-,15-,19-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI: InChI=1S/C18H24N2O5/c1-11-5-4-6-15(12(11)2)19-18(22)13(3)25-17-8-7-14(10-21)9-16(17)20(23)24/h7-13,15H,4-6H2,1-3H3,(H,19,22)/t11-,12+,13+,15+/m0/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@@H]2C3=CC=CC=C3O[C@@]1(NC(=S)N2)C
InChI: InChI=1S/C15H18N2O3S/c1-8(2)19-13(18)11-12-9-6-4-5-7-10(9)20-15(11,3)17-14(21)16-12/h4-8,11-12H,1-3H3,(H2,16,17,21)/t11-,12-,15-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=CC(=C5)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C51H74N2O8/c1-7-9-10-11-12-13-14-15-16-26-47(57)53(6)46-35-44(52-61-50(3,4)5)42-33-38(23-17-19-29-54)41(25-18-20-30-55)48-43-34-40(59-39-24-21-22-37(32-39)36-56)27-28-45(43)60-51(46,49(42)48)58-31-8-2/h8,21-22,24,27-28,32-34,36,38,41,46,48-49,54-55H,2,7,9-20,23,25-26,29-31,35H2,1,3-6H3/t38-,41+,46-,48+,49+,51+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H]2C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C21H18ClNO2S/c1-15-7-13-19(14-8-15)26(24,25)23-20(16-5-3-2-4-6-16)21(23)17-9-11-18(22)12-10-17/h2-14,20-21H,1H3/t20-,21-,23?/m1/s1
SMILES: CC[C@H]([C@@H]([C@H](C(C)[C@H]1C2C([C@@H]([C@@H](C3[C@@]2(CCC3)C)O)O)C4CC(=O)CC[C@@H]4[C@@H](O1)C)O)O)C(C)C
InChI: InChI=1S/C29H50O6/c1-7-18(14(2)3)25(32)24(31)15(4)28-23-22(20-13-17(30)10-11-19(20)16(5)35-28)27(34)26(33)21-9-8-12-29(21,23)6/h14-16,18-28,31-34H,7-13H2,1-6H3/t15?,16-,18-,19+,20?,21?,22?,23?,24-,25-,26+,27-,28-,29-/m0/s1
SMILES: C[C@]1([C@@H]([C@H](OC1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H26Cl2O9/c1-34(45-32(40)22-10-6-3-7-11-22)28(43-30(38)24-14-18-26(36)19-15-24)27(20-41-29(37)23-12-16-25(35)17-13-23)42-33(34)44-31(39)21-8-4-2-5-9-21/h2-19,27-28,33H,20H2,1H3/t27-,28-,33?,34-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C(=C7)Cl)O)OC)C(=O)N(C5=O)CC8=CC=CS8
InChI: InChI=1S/C39H34ClN3O6S/c1-21-10-12-24(13-11-21)41-43-36(46)29-19-28-26(14-15-27-32(28)37(47)42(35(27)45)20-25-9-6-16-50-25)33(22-17-30(40)34(44)31(18-22)49-2)39(29,38(43)48)23-7-4-3-5-8-23/h3-14,16-18,27-29,32-33,41,44H,15,19-20H2,1-2H3/t27-,28+,29-,32-,33-,39+/m0/s1
SMILES: C[C@@]12CCCC1C3[C@@H](C[C@H]4CCCC[C@@]4(C3CC2)C)SC5=CC=C(C=C5)N
InChI: InChI=1S/C25H37NS/c1-24-13-5-7-20(24)23-21(12-15-24)25(2)14-4-3-6-17(25)16-22(23)27-19-10-8-18(26)9-11-19/h8-11,17,20-23H,3-7,12-16,26H2,1-2H3/t17-,20?,21?,22-,23?,24+,25+/m1/s1
SMILES: CC(C)COC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCC(OC)OC)OCCOCC2=CC=CC=C2)OC)OC
InChI: InChI=1S/C25H42O9/c1-18(2)14-31-16-20-22(28-5)23(29-6)24(25(34-20)33-17-21(26-3)27-4)32-13-12-30-15-19-10-8-7-9-11-19/h7-11,18,20-25H,12-17H2,1-6H3/t20-,22-,23+,24+,25+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCN(C)CC3=CC=CC=C3)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C56H57N5O9/c1-6-30-57-51(63)45-48-53(65)70-49(40-22-14-9-15-23-40)47(39-20-12-8-13-21-39)61(48)50(41-25-27-42(28-26-41)69-33-32-62)56(45)43-34-37(19-16-31-59(4)35-38-17-10-7-11-18-38)24-29-44(43)60(54(56)66)55(67)58-46(36(2)3)52(64)68-5/h6-15,17-18,20-29,34,36,45-50,62H,1,30-33,35H2,2-5H3,(H,57,63)(H,58,67)/t45-,46-,47-,48-,49+,50+,56-/m0/s1
SMILES: CC(C)(C(CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)OC)O)O)O)OC2=CC=C(C=C2)Cl
InChI: InChI=1S/C25H39ClO6/c1-25(2,32-18-12-10-17(26)11-13-18)23(29)15-14-20-19(21(27)16-22(20)28)8-6-4-5-7-9-24(30)31-3/h10-13,19-23,27-29H,4-9,14-16H2,1-3H3/t19-,20-,21+,22-,23?/m1/s1
SMILES: C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O
InChI: InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-37(25)38(41(51-36)23-5-11-29(44)12-6-23)27-18-34(49)40-35(19-27)50-42(24-7-13-30(45)14-8-24)39(40)26-16-31(46)20-32(47)17-26/h1-21,38-39,41-49H/b4-1+/t38-,39-,41+,42+/m0/s1
SMILES: C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI: InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1
SMILES: C[C@@H]1CC[C@H]2CC(=O)N([C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
InChI: InChI=1S/C15H23NO4/c1-9-4-5-10-8-12(17)16(3)13-15(10)11(9)6-7-14(2,18-13)19-20-15/h9-11,13H,4-8H2,1-3H3/t9-,10+,11+,13-,14-,15+/m1/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI: InChI=1S/C16H13N5O4/c1-9-6-24-16(25-9)15(8-18)12(14(15,7-17)13(19)20-16)10-2-4-11(5-3-10)21(22)23/h2-5,9,12H,6H2,1H3,(H2,19,20)/t9-,12-,14-,15-,16-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(C6=CC=CC=C56)O)C(=O)N(C4=O)C7=CC=C(C=C7)C=CC8=C(C=CC(=C8)OC)OC)C(=O)N(C2=O)C9=CC=CC=C9
InChI: InChI=1S/C47H40N2O7/c1-47-38(44(52)49(46(47)54)29-9-5-4-6-10-29)26-37-35(42(47)34-22-23-39(50)33-12-8-7-11-32(33)34)20-21-36-41(37)45(53)48(43(36)51)30-17-14-27(15-18-30)13-16-28-25-31(55-2)19-24-40(28)56-3/h4-20,22-25,36-38,41-42,50H,21,26H2,1-3H3/t36-,37+,38-,41-,42-,47+/m0/s1
SMILES: C[C@@H]1CN(C[C@H]1C)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O
InChI: InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
SMILES: CC1=CC(=CC=C1)O[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)C4=CC=CO4)O)NC(=O)C
InChI: InChI=1S/C20H23NO7/c1-11-5-3-6-13(9-11)26-20-16(21-12(2)22)17(23)18-15(27-20)10-25-19(28-18)14-7-4-8-24-14/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)/t15-,16+,17-,18-,19-,20-/m0/s1
SMILES: CC[C@@H]1[C@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]3([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)OCC(=C)CO3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)N(C(=O)O2)CCCCN5N=C(N=N5)C6=CN=CC=C6)C
InChI: InChI=1S/C44H67N7O10/c1-12-33-44(9)37(50(42(55)61-44)18-13-14-19-51-47-39(46-48-51)31-16-15-17-45-22-31)28(5)34(52)26(3)21-43(8)38(60-41-35(53)32(49(10)11)20-27(4)58-41)29(6)36(30(7)40(54)59-33)56-23-25(2)24-57-43/h15-17,22,26-30,32-33,35-38,41,53H,2,12-14,18-21,23-24H2,1,3-11H3/t26-,27-,28+,29+,30-,32+,33-,35-,36-,37-,38-,41+,43+,44+/m1/s1
SMILES: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C17H16N2O6/c1-25-17(22)11-5-4-10(19(23)24)7-12(11)18-15(20)13-8-2-3-9(6-8)14(13)16(18)21/h4-5,7-9,13-14H,2-3,6H2,1H3/t8-,9+,13-,14+
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C62H66O11/c1-63-61-59(69-42-51-33-19-7-20-34-51)58(68-41-50-31-17-6-18-32-50)56(54(71-61)45-65-38-47-25-11-3-12-26-47)73-62-60(70-43-52-35-21-8-22-36-52)57(67-40-49-29-15-5-16-30-49)55(66-39-48-27-13-4-14-28-48)53(72-62)44-64-37-46-23-9-2-10-24-46/h2-36,53-62H,37-45H2,1H3/t53-,54-,55+,56-,57+,58+,59-,60-,61+,62+/m1/s1
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)OC(=O)C
InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h17,19-21H,5-14H2,1-4H3/t17-,19+,20+,21-,23-,24-,25-/m0/s1
SMILES: C[N+]12CC[C@H](C[C@@H]1[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O)[C@H](C2)C=C
InChI: InChI=1S/C21H27N2O2/c1-4-14-13-23(2)10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-3)12-18(17)19/h4-7,9,12,14-15,20-21,24H,1,8,10-11,13H2,2-3H3/q+1/t14-,15+,20+,21-,23?/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)N(CC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1S/C28H29ClN2O3S/c1-19-7-14-24(29)17-27(19)31(35(33,34)25-5-3-2-4-6-25)18-20-8-11-22(12-9-20)28(32)30-26-16-21-10-13-23(26)15-21/h2-9,11-12,14,17,21,23,26H,10,13,15-16,18H2,1H3,(H,30,32)/t21-,23-,26+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCC[C@]3(CC[NH+]2CC(=O)NCC4=CC=CO4)O
InChI: InChI=1S/C23H30N2O4/c1-28-18-9-7-17(8-10-18)22-20-6-2-3-11-23(20,27)12-13-25(22)16-21(26)24-15-19-5-4-14-29-19/h4-5,7-10,14,20,22,27H,2-3,6,11-13,15-16H2,1H3,(H,24,26)/p+1/t20-,22+,23+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2OC[C@]4([C@H]3C[C@H](C4=O)O)C)O
InChI: InChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)3-4-12-13-8-14(20)15(21)18(13,2)9-22-16(12)17/h10-14,16,19-20H,3-9H2,1-2H3/t10-,11-,12-,13-,14+,16-,17-,18-/m0/s1
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)[S@@](=O)C1)C(=O)[O-]
InChI: InChI=1S/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/p-1/t12-,15-,24+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCCCC#N
InChI: InChI=1S/C22H27NO2/c1-22-11-10-18-17-7-5-16(25-13-3-2-12-23)14-15(17)4-6-19(18)20(22)8-9-21(22)24/h5,7,14,18-20H,2-4,6,8-11,13H2,1H3/t18-,19-,20-,22-/m0/s1
SMILES: CC1=CC=CC=C1N2[C@@H]3[C@H](C(=N2)C(=O)OC)C(=O)N(C3=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C20H16BrN3O4/c1-11-5-3-4-6-14(11)24-17-15(16(22-24)20(27)28-2)18(25)23(19(17)26)13-9-7-12(21)8-10-13/h3-10,15,17H,1-2H3/t15-,17+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N2CNC(=NC2)NC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C18H25N5S/c1-12-6-5-8-15(13(12)2)23-10-19-17(20-11-23)22-18-21-14-7-3-4-9-16(14)24-18/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H2,19,20,21,22)/t12-,13-,15-/m1/s1
SMILES: C=CC1=CC[C@H]2C(=O)C(=CC(=O)[C@]2([C@H]1C3=CC=C(C=C3)O)Br)Br
InChI: InChI=1S/C18H14Br2O3/c1-2-10-5-8-13-17(23)14(19)9-15(22)18(13,20)16(10)11-3-6-12(21)7-4-11/h2-7,9,13,16,21H,1,8H2/t13-,16+,18+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2Cl)CO)O)O
InChI: InChI=1S/C14H18ClNO6/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-5-3-2-4-8(9)15/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11-,12-,13-,14-/m1/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@]3([C@@]2(C4([NH+]=C3N)OCCO4)C#N)C#N
InChI: InChI=1S/C16H14N4O2/c1-10-4-2-3-5-11(10)12-14(8-17)13(19)20-16(15(12,14)9-18)21-6-7-22-16/h2-5,12H,6-7H2,1H3,(H2,19,20)/p+1/t12-,14+,15+/m0/s1
SMILES: CC1=CC(=C2C(=C1)[C@@H]3C=CC[C@@H]3[C@@H](N2)C(=O)[O-])C
InChI: InChI=1S/C15H17NO2/c1-8-6-9(2)13-12(7-8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)/p-1/t10-,11+,14-/m1/s1
SMILES: C[C@@H](CCC(=O)OC)[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(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16-,19+,20+,21-,22+,24-,25+/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)CCC(=O)O)CSC4=NC=CN4C
InChI: InChI=1S/C27H31N3O6S/c1-17-22(16-37-27-28-12-13-30(27)2)35-26(36-25(17)19-8-6-18(15-31)7-9-19)20-4-3-5-21(14-20)29-23(32)10-11-24(33)34/h3-9,12-14,17,22,25-26,31H,10-11,15-16H2,1-2H3,(H,29,32)(H,33,34)/t17-,22+,25+,26+/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=CC(=C(C=C5)O)F)C(=O)C=C(C4=O)C
InChI: InChI=1S/C26H24FNO5/c1-3-8-28-25(32)15-6-5-14-16(22(15)26(28)33)11-17-23(20(30)9-12(2)24(17)31)21(14)13-4-7-19(29)18(27)10-13/h4-5,7,9-10,15-16,21-22,29H,3,6,8,11H2,1-2H3/t15-,16+,21-,22-/m0/s1