EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C2C(=CC=C1)[C@]3([C@H](C[C@H]4N3CCC4)C(=O)NC5=CC=C(C=C5)OC)C(=O)N2
InChI: InChI=1S/C23H25N3O3/c1-14-5-3-7-18-20(14)25-22(28)23(18)19(13-16-6-4-12-26(16)23)21(27)24-15-8-10-17(29-2)11-9-15/h3,5,7-11,16,19H,4,6,12-13H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+,23-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCN=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H23N3O10/c1-8(20)25-7-12-13(26-9(2)21)14(27-10(3)22)15(28-11(4)23)16(29-12)24-6-5-18-19-17/h12-16H,5-7H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1
SMILES: CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC(=O)CNC(=O)OC(C)(C)C
InChI: InChI=1S/C26H31BrN3O11P/c1-15-6-5-7-17-13-36-42(35,41-22(15)17)37-14-19-18(39-21(31)11-28-25(34)40-26(2,3)4)10-20(38-19)30-12-16(8-9-27)23(32)29-24(30)33/h5-9,12,18-20H,10-11,13-14H2,1-4H3,(H,28,34)(H,29,32,33)/b9-8+/t18-,19+,20+,42?/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)C(=O)C7=CC=C(C=C7)N(C)C)C)OC(=O)C
InChI: InChI=1S/C51H55NO14/c1-28-37(62-29(2)53)26-51(60)46(65-47(59)35-13-11-10-12-14-35)44-49(7,45(58)43(63-30(3)54)41(28)48(51,5)6)38(25-39-50(44,27-61-39)66-31(4)55)64-40(56)24-17-32-15-18-33(19-16-32)42(57)34-20-22-36(23-21-34)52(8)9/h10-24,37-39,43-44,46,60H,25-27H2,1-9H3/b24-17+/t37-,38-,39+,43+,44-,46-,49+,50-,51+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@](CO1)(N2C=N[C@@H]3[C@@H]2N=CNC3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H20N4O8/c1-8(21)25-4-11-13(27-9(2)22)16(5-26-11,28-10(3)23)20-7-19-12-14(20)17-6-18-15(12)24/h6-7,11-14H,4-5H2,1-3H3,(H,17,18,24)/t11-,12-,13-,14-,16+/m1/s1
SMILES: C[C@]12CC3=C(C=C1CCC[C@@H]2[C@H](C4=CC=CC5=CC=CC=C54)O)N(N=C3)C6=CC=C(C=C6)F
InChI: InChI=1S/C29H27FN2O/c1-29-17-20-18-31-32(23-14-12-22(30)13-15-23)27(20)16-21(29)8-5-11-26(29)28(33)25-10-4-7-19-6-2-3-9-24(19)25/h2-4,6-7,9-10,12-16,18,26,28,33H,5,8,11,17H2,1H3/t26-,28+,29+/m1/s1
SMILES: COC1=CC=C(C=C1)/C=C/2\CCC[C@H]3C2=NN[C@H]3C4=CC=C(C=C4)OC
InChI: InChI=1S/C22H24N2O2/c1-25-18-10-6-15(7-11-18)14-17-4-3-5-20-21(23-24-22(17)20)16-8-12-19(26-2)13-9-16/h6-14,20-21,23H,3-5H2,1-2H3/b17-14+/t20-,21+/m1/s1
SMILES: C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C
InChI: InChI=1S/C27H34F6O2/c1-16(5-4-12-25(35,26(28,29)30)27(31,32)33)20-8-9-21-19-7-6-17-15-18(34)10-13-23(17,2)22(19)11-14-24(20,21)3/h6-7,10,13,15-16,19-22,35H,4-5,8-9,11-12,14H2,1-3H3/t16-,19+,20-,21+,22+,23+,24-/m1/s1
SMILES: CC(=O)CS(=O)(=O)O[C@H]1CC[C@@]23C4CC[C@@]5(C[C@]4(CC5=C)[C@H](C2[C@]1(C(=O)O3)C)C(=O)OC)O
InChI: InChI=1S/C23H30O9S/c1-12-9-21-11-22(12,27)7-5-14(21)23-8-6-15(32-33(28,29)10-13(2)24)20(3,19(26)31-23)17(23)16(21)18(25)30-4/h14-17,27H,1,5-11H2,2-4H3/t14?,15-,16+,17?,20-,21-,22-,23+/m0/s1
SMILES: C1[C@H]([C@@H]1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI: InChI=1S/C19H15BrN2OS/c20-14-8-6-13(7-9-14)17-11-24-19(21-17)22-18(23)16-10-15(16)12-4-2-1-3-5-12/h1-9,11,15-16H,10H2,(H,21,22,23)/t15-,16+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H](N3[C@@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=CC=CC=C63)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C34H25NO4/c1-39-24-18-15-22(16-19-24)29-30(31(36)23-10-3-2-4-11-23)35-27-14-8-5-9-21(27)17-20-28(35)34(29)32(37)25-12-6-7-13-26(25)33(34)38/h2-20,28-30H,1H3/t28-,29+,30-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@H](O2)/C=C/CC/C=C(/C(=O)O[C@H](C[C@H]([C@@H]([C@H](C(=O)C[C@H](C[C@@H](/C(=C/C(=C)C1)/C)C)O)O)O)C)COC(C)(C)OC)\C
InChI: InChI=1S/C36H58O9/c1-22-15-23(2)17-32-31(45-32)14-12-10-11-13-24(3)35(41)44-29(21-43-36(7,8)42-9)19-27(6)33(39)34(40)30(38)20-28(37)18-26(5)25(4)16-22/h12-14,16,23,26-29,31-34,37,39-40H,1,10-11,15,17-21H2,2-9H3/b14-12+,24-13+,25-16+/t23-,26+,27-,28+,29-,31-,32+,33+,34+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@]1(CCC[C@@H]2[C@@H]1[C@@H](OC2)[C@@H](C(C)(C3CCCC3)[Se]C4=CC=CC=C4)O)/C=C/C(=O)OC
InChI: InChI=1S/C33H52O5SeSi/c1-31(2,3)40(6,7)38-23-33(21-19-27(34)36-5)20-13-14-24-22-37-29(28(24)33)30(35)32(4,25-15-11-12-16-25)39-26-17-9-8-10-18-26/h8-10,17-19,21,24-25,28-30,35H,11-16,20,22-23H2,1-7H3/b21-19+/t24-,28+,29+,30-,32?,33+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC(=CC1=O)NC2=CC(=C(C=C2Cl)Cl)Cl)C
InChI: InChI=1S/C16H16Cl3NO3/c1-3-23-16(22)15-8(2)4-9(5-14(15)21)20-13-7-11(18)10(17)6-12(13)19/h5-8,15,20H,3-4H2,1-2H3/t8-,15+/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4
InChI: InChI=1S/C22H28N4O2S/c1-15-6-4-5-11-22(15)20(27)26(21(28)24-22)14-25-12-9-16(10-13-25)19-23-17-7-2-3-8-18(17)29-19/h2-3,7-8,15-16H,4-6,9-14H2,1H3,(H,24,28)/p+1/t15-,22-/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)C5=CC=CC=C5)CCOCCOCCO
InChI: InChI=1S/C33H43N3O7/c1-2-42-31-27(13-19-40-21-22-41-20-18-37)28(25-9-5-3-6-10-25)23-29(43-31)30(38)35-16-14-33(15-17-35)32(39)34-24-36(33)26-11-7-4-8-12-26/h3-12,23,27-28,31,37H,2,13-22,24H2,1H3,(H,34,39)/t27-,28-,31-/m0/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](C4=CC=CC=C4)Cl
InChI: InChI=1S/C17H22BClO2/c1-16(2)12-9-13(16)17(3)14(10-12)20-18(21-17)15(19)11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13-,14+,15+,17-/m0/s1
SMILES: C1C[C@H]2[C@@H]3[C@H]([C@@H]([NH+]2C1)C(=O)C4=CC=C(C=C4)F)C(=O)N(C3=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C22H18ClFN2O3/c23-13-5-9-15(10-6-13)26-21(28)17-16-2-1-11-25(16)19(18(17)22(26)29)20(27)12-3-7-14(24)8-4-12/h3-10,16-19H,1-2,11H2/p+1/t16-,17+,18+,19+/m0/s1
SMILES: C[C@H](/C=C/[C@@H](C1CC1)O)[C@H]2CCC\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34?,35+,36+,39-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC)O
InChI: InChI=1S/C31H46O8/c1-17-25(33)26(35-4)27(36-5)28(38-17)39-20-8-11-29(2)19(15-20)6-7-23-22(29)9-12-30(3)21(10-13-31(23,30)34)18-14-24(32)37-16-18/h10,14,17,19-20,22-23,25-28,33-34H,6-9,11-13,15-16H2,1-5H3/t17-,19-,20+,22+,23-,25+,26+,27-,28+,29+,30-,31+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)OCC(C)C
InChI: InChI=1S/C21H31NO4/c1-14(2)12-25-18-10-8-17(9-11-18)21(24)26-13-20(23)22-19-7-5-6-15(3)16(19)4/h8-11,14-16,19H,5-7,12-13H2,1-4H3,(H,22,23)/t15-,16-,19+/m1/s1
SMILES: CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)C
InChI: InChI=1S/C39H53N5O9/c1-10-22-44(23-11-2)33(46)32-30(40-25(3)45)28(41-35(42-36(48)52-38(4,5)6)43-37(49)53-39(7,8)9)24-29(50-32)34(47)51-31(26-18-14-12-15-19-26)27-20-16-13-17-21-27/h12-21,24,28,30-32H,10-11,22-23H2,1-9H3,(H,40,45)(H2,41,42,43,48,49)/t28-,30+,32+/m0/s1
SMILES: CC(=O)NC1=NC=CC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H58N4O5Si3/c1-21(36)34-27-24-22(17-18-32-27)35(20-33-24)28-26(40-43(15,16)31(8,9)10)25(39-42(13,14)30(5,6)7)23(38-28)19-37-41(11,12)29(2,3)4/h17-18,20,23,25-26,28H,19H2,1-16H3,(H,32,34,36)/t23-,25-,26-,28-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)/C=C/C2=CC3=C(C(=C2)Cl)OCCO3
InChI: InChI=1S/C20H26ClN3O3S/c1-12-4-3-5-16(13(12)2)22-20(28)24-23-18(25)7-6-14-10-15(21)19-17(11-14)26-8-9-27-19/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,23,25)(H2,22,24,28)/b7-6+/t12-,13+,16-/m0/s1
SMILES: CC(C)C1=C[C@@]23CC[C@@H]4[C@@]([C@@H]2C[C@@H]1[C@@H]5[C@@H]3C(=O)N(C5=O)C6=CC=CC=C6)(CCC[C@@]4(C)C(=O)[O-])C
InChI: InChI=1S/C30H37NO4/c1-17(2)20-16-30-14-11-21-28(3,12-8-13-29(21,4)27(34)35)22(30)15-19(20)23-24(30)26(33)31(25(23)32)18-9-6-5-7-10-18/h5-7,9-10,16-17,19,21-24H,8,11-15H2,1-4H3,(H,34,35)/p-1/t19-,21+,22-,23+,24+,28-,29+,30-/m0/s1
SMILES: C[C@@H](CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@H]([C@@H](C)[C@@H](C[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC)O)OC
InChI: InChI=1S/C46H62O8Si/c1-33(30-53-55(46(3,4)5,37-25-17-11-18-26-37)38-27-19-12-20-28-38)41(48-6)34(2)39(47)29-40-42(49-7)43(51-31-35-21-13-9-14-22-35)44(45(50-8)54-40)52-32-36-23-15-10-16-24-36/h9-28,33-34,39-45,47H,29-32H2,1-8H3/t33-,34-,39+,40+,41+,42-,43-,44+,45-/m0/s1
SMILES: COC1=CC(=CC(=C1)C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3)OC
InChI: InChI=1S/C19H27NO4/c1-22-16-10-15(11-17(12-16)23-2)19(21)24-13-14-6-5-9-20-8-4-3-7-18(14)20/h10-12,14,18H,3-9,13H2,1-2H3/t14-,18+/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C=CC5=CC(=C(C(=C5)OC)O)OC)Cl)CBr)Cl
InChI: InChI=1S/C28H29BrCl2N2O7/c1-4-9-32-23(35)16-7-6-15-17(21(16)24(32)36)12-27(30)25(37)33(13-29)26(38)28(27,31)18(15)8-5-14-10-19(39-2)22(34)20(11-14)40-3/h5-6,8,10-11,16-18,21,34H,4,7,9,12-13H2,1-3H3/t16-,17+,18-,21-,27+,28-/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@H]2C[NH+](CC3)C)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H28N2O/c1-19-13-14-24-22(17-19)23-18-28(2)16-15-25(23)29(24)27(30)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,17,23,25-26H,15-16,18H2,1-2H3/p+1/t23-,25+/m0/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=N\NC(=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C18H20N2O4/c1-11-8-14(11)15-7-5-13(24-15)10-19-20-18(21)12-4-6-16(22-2)17(9-12)23-3/h4-7,9-11,14H,8H2,1-3H3,(H,20,21)/b19-10-/t11-,14+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](N1C(=O)OC(C)(C)C)C(=O)O)CC(=O)O)C(=C)C
InChI: InChI=1S/C16H25NO6/c1-8(2)12-9(3)17(15(22)23-16(4,5)6)13(14(20)21)10(12)7-11(18)19/h9-10,12-13H,1,7H2,2-6H3,(H,18,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=C\3/C4=CC=CC=C4C(=O)N(C3=O)CC5=CC=CC=N5
InChI: InChI=1S/C24H20N2O3/c1-15-12-20(15)22-10-9-17(29-22)13-21-18-7-2-3-8-19(18)23(27)26(24(21)28)14-16-6-4-5-11-25-16/h2-11,13,15,20H,12,14H2,1H3/b21-13-/t15-,20-/m1/s1
SMILES: C1[C@@]2([C@H]([C@@H]([C@@H](N3[C@]2(C4=CC=CC=C4C3=O)O)/C=N\OCC5=CC=CC=C5)OCC6=CC=CC=C6)O[C@@H](O1)C7=CC=CC=C7)O
InChI: InChI=1S/C35H32N2O7/c38-32-27-18-10-11-19-28(27)35(40)34(39)23-42-33(26-16-8-3-9-17-26)44-31(34)30(41-21-24-12-4-1-5-13-24)29(37(32)35)20-36-43-22-25-14-6-2-7-15-25/h1-20,29-31,33,39-40H,21-23H2/b36-20-/t29-,30+,31-,33+,34-,35+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(CC=C)O)CC=C4C3[C@@H](C[C@@H](C4)O)C#C
InChI: InChI=1S/C23H32O2/c1-4-10-23(25)12-9-20-18-7-6-16-14-17(24)13-15(5-2)21(16)19(18)8-11-22(20,23)3/h2,4,6,15,17-21,24-25H,1,7-14H2,3H3/t15-,17+,18?,19?,20?,21?,22+,23+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC=C(C7=CC=CC=C67)O)C(=O)N(C5=O)C8CCCCC8)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C43H39Cl2N3O6/c1-54-26-14-11-23(12-15-26)43-33(40(51)48(42(43)53)46-35-19-13-24(44)21-34(35)45)22-32-30(38(43)29-18-20-36(49)28-10-6-5-9-27(28)29)16-17-31-37(32)41(52)47(39(31)50)25-7-3-2-4-8-25/h5-6,9-16,18-21,25,31-33,37-38,46,49H,2-4,7-8,17,22H2,1H3/t31-,32+,33-,37-,38-,43+/m0/s1
SMILES: CCOC(=O)C1(C[C@H]([C@]2(C1)O[C@H]3C[C@@H]4CC[C@]3(C4(C)C)C(O2)(C)C)C)C(=O)OCC
InChI: InChI=1S/C24H38O6/c1-8-27-18(25)22(19(26)28-9-2)13-15(3)24(14-22)29-17-12-16-10-11-23(17,20(16,4)5)21(6,7)30-24/h15-17H,8-14H2,1-7H3/t15-,16+,17+,23+,24-/m1/s1
SMILES: CC1=C([C@@H](C[C@H]1C2=CC=CC=C2)O)[C@@]3(CCCC([C@H]3CC(=O)OC)(C)C)C
InChI: InChI=1S/C24H34O3/c1-16-18(17-10-7-6-8-11-17)14-19(25)22(16)24(4)13-9-12-23(2,3)20(24)15-21(26)27-5/h6-8,10-11,18-20,25H,9,12-15H2,1-5H3/t18-,19-,20-,24-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C[NH+]3CC[NH+](CC3)CC4=CSC=C4
InChI: InChI=1S/C18H25N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h5,10,12,15-16H,1-4,6-9,11,13H2/p+2/t15-,16-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3(CCOC[C@@]3(O2)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)OC
InChI: InChI=1S/C35H38N2O9/c1-23-20-37(32(39)36-30(23)38)31-29(43-4)34(40)18-19-44-21-33(34,46-31)22-45-35(24-8-6-5-7-9-24,25-10-14-27(41-2)15-11-25)26-12-16-28(42-3)17-13-26/h5-17,20,29,31,40H,18-19,21-22H2,1-4H3,(H,36,38,39)/t29-,31+,33+,34-/m0/s1
SMILES: CC(CO)(C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI: InChI=1S/C31H38N2O3/c1-31(35,21-34)26-13-14-27(36-2)25(19-26)20-32-29-24-15-17-33(18-16-24)30(29)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,28-30,32,34-35H,15-18,20-21H2,1-2H3/t29-,30-,31?/m0/s1
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CC[C@H](C)COC9C(C(C(C(O9)CO)O)O)O)OC
InChI: InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22-,23?,24?,26-,27+,28-,29-,30-,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51-,52?/m0/s1
SMILES: C1CCC2=C(CC1)SC(=C2C#N)N3C(=O)[C@H]4CC=C(C[C@H]4C3=O)Cl
InChI: InChI=1S/C18H17ClN2O2S/c19-10-6-7-12-13(8-10)17(23)21(16(12)22)18-14(9-20)11-4-2-1-3-5-15(11)24-18/h6,12-13H,1-5,7-8H2/t12-,13+/m0/s1
SMILES: CNC(=O)[C@H]1C[C@H]([C@@H]([C@@H]1O)O)NC2=C(C(=NC=N2)Cl)N
InChI: InChI=1S/C11H16ClN5O3/c1-14-11(20)4-2-5(8(19)7(4)18)17-10-6(13)9(12)15-3-16-10/h3-5,7-8,18-19H,2,13H2,1H3,(H,14,20)(H,15,16,17)/t4-,5+,7+,8-/m0/s1
SMILES: CC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H](C[C@](O1)([C@@H](C[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)O)C(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H50O17/c1-15(34)40-14-21(42-17(3)36)25-23(43-18(4)37)20(41-16(2)35)13-33(48-25,29(39)50-30(5,6)7)22(38)12-19-24-26(46-31(8,9)45-24)27-28(44-19)49-32(10,11)47-27/h19-28,38H,12-14H2,1-11H3/t19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,33+/m1/s1
SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)CC[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)F)C)F
InChI: InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3/t14-,15-,17-,18-,20+,21?,22-,23-,24-,25+/m0/s1
SMILES: C[C@]12C[C@@]([C@H]1C[C@H]3C[C@@H]2C3(C)C)(C4=CC=CC=C4)O
InChI: InChI=1S/C18H24O/c1-16(2)13-9-14(16)17(3)11-18(19,15(17)10-13)12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3/t13-,14-,15+,17-,18+/m1/s1
SMILES: COC(=O)[C@@H]1[C@@H](NN([C@@H]1C(=O)OC)C2=CC=CC=C2)C3=C(N=C4C=CC=CN4C3=O)N5CCCC5
InChI: InChI=1S/C25H27N5O5/c1-34-24(32)18-20(27-30(21(18)25(33)35-2)16-10-4-3-5-11-16)19-22(28-13-8-9-14-28)26-17-12-6-7-15-29(17)23(19)31/h3-7,10-12,15,18,20-21,27H,8-9,13-14H2,1-2H3/t18-,20-,21+/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2C3=CC=CO3)(CCSC)C(=O)OCC
InChI: InChI=1S/C18H24N2O5S/c1-4-20-15(21)12-13(16(20)22)18(8-10-26-3,17(23)24-5-2)19-14(12)11-7-6-9-25-11/h6-7,9,12-14,19H,4-5,8,10H2,1-3H3/p+1/t12-,13-,14-,18+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@]45[C@@]3(C=CC(=O)[C@@H]4O5)C
InChI: InChI=1S/C19H24O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h7,9,11-13,16H,3-6,8,10H2,1-2H3/t11-,12-,13-,16-,17-,18+,19-/m0/s1
SMILES: CCCCCC(C)(C)[C@@H]([C@@H](C)[C@@H](CC/C=C\[C@H](C)[C@H]([C@@H](C)/C=C\CC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)C)OCOC)C)O)O)OC(=O)N
InChI: InChI=1S/C36H67NO8/c1-11-12-17-22-36(7,8)33(45-35(37)40)26(4)29(38)20-15-13-18-24(2)31(39)25(3)19-14-16-21-30-27(5)32(43-23-41-9)28(6)34(42-10)44-30/h13-14,18-19,24-34,38-39H,11-12,15-17,20-23H2,1-10H3,(H2,37,40)/b18-13-,19-14-/t24-,25-,26-,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1
SMILES: CN1C2=NC(=CN=C2C(=O)N(C1=O)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C34H28N4O9/c1-37-29-25(30(39)38(2)34(37)43)35-18-23(36-29)26-28(47-33(42)22-16-10-5-11-17-22)27(46-32(41)21-14-8-4-9-15-21)24(45-26)19-44-31(40)20-12-6-3-7-13-20/h3-18,24,26-28H,19H2,1-2H3/t24-,26+,27-,28+/m1/s1
SMILES: C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C
InChI: InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22-,23+,24+,25-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@@H]2CC7=C4C(=C(C=C7)C8=CC=CC=C8)O5)O)C9=CC=CC=C9N6.Cl
InChI: InChI=1S/C32H30N2O2.ClH/c35-32-17-24-23-8-4-5-9-25(23)33-28(24)30-31(32)14-15-34(18-19-10-11-19)26(32)16-21-12-13-22(29(36-30)27(21)31)20-6-2-1-3-7-20;/h1-9,12-13,19,26,30,33,35H,10-11,14-18H2;1H/t26-,30-,31-,32+;/m0./s1
SMILES: COC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OC8=CC=C(C=C8)[N+](=O)[O-])OCC=C)C=O
InChI: InChI=1S/C54H60FN3O13/c1-3-27-67-54-49(57(33-35-13-15-38(55)16-14-35)53(62)69-40-19-17-39(18-20-40)58(63)64)32-46(56-71-50-12-6-9-28-66-50)44-30-36(10-4-7-25-59)43(11-5-8-26-60)51(52(44)54)45-31-42(22-24-48(45)70-54)68-41-21-23-47(65-2)37(29-41)34-61/h3,13-24,29-31,34,36,43,49-52,59-60H,1,4-12,25-28,32-33H2,2H3/t36-,43+,49-,50?,51+,52+,54+/m0/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC(=CC=C1)C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CN(C)CCC5=CC=CC=N5
InChI: InChI=1S/C39H46N4O6/c1-4-47-36(45)24-42-39(46)41-23-29-8-7-9-33(22-29)30-15-17-32(18-16-30)38-48-35(25-43(3)21-19-34-10-5-6-20-40-34)27(2)37(49-38)31-13-11-28(26-44)12-14-31/h5-18,20,22,27,35,37-38,44H,4,19,21,23-26H2,1-3H3,(H2,41,42,46)/t27-,35+,37+,38+/m0/s1
SMILES: CC/C=C/C(CC)CC(C)C[C@@]1(C[C@H]([C@@H](OO1)CC(=O)OC)CC)CC
InChI: InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3/b12-11+/t17?,18?,19-,20+,22-/m1/s1
SMILES: CN1[C@@H]([C@H](S1(=O)=O)[C@H](C2=CC=C(C=C2)[N+](=O)[O-])O)C3=CC=CC=C3
InChI: InChI=1S/C16H16N2O5S/c1-17-14(11-5-3-2-4-6-11)16(24(17,22)23)15(19)12-7-9-13(10-8-12)18(20)21/h2-10,14-16,19H,1H3/t14-,15+,16+/m1/s1
SMILES: C[C@H]1[C@H](C2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2CO1)OCC4=CC=CC=C4)C5=C6[C@@H]([C@@H](OCC6=C(C7=C5C=C(C=C7OC)OC)OCC8=CC=CC=C8)C)O)O
InChI: InChI=1S/C46H46O10/c1-25-43(47)41-33(23-53-25)45(55-21-27-13-9-7-10-14-27)37-31(17-29(49-3)19-35(37)51-5)39(41)40-32-18-30(50-4)20-36(52-6)38(32)46(56-22-28-15-11-8-12-16-28)34-24-54-26(2)44(48)42(34)40/h7-20,25-26,43-44,47-48H,21-24H2,1-6H3/t25-,26-,43+,44+/m0/s1
SMILES: CC(=O)[O-].COC(=O)C(CC[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C(F)(F)F)O)O)NC(=O)C(F)(F)F
InChI: InChI=1S/C20H22F6N6O7S.C2H4O2/c1-38-16(35)8(30-17(36)19(21,22)23)3-4-40(2)5-9-11(33)12(34)15(39-9)32-7-29-10-13(27-6-28-14(10)32)31-18(37)20(24,25)26;1-2(3)4/h6-9,11-12,15,33-34H,3-5H2,1-2H3,(H-,27,28,30,31,36,37);1H3,(H,3,4)/t8?,9-,11-,12-,15-,40?;/m1./s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)C=C(C=C2)OCC[C@H]3[C@H]4[C@@H](CN3CC5=CC=CC=C5)OC(O4)(C)C
InChI: InChI=1S/C29H33NO5/c1-4-32-28(31)23-11-10-22-17-24(13-12-21(22)16-23)33-15-14-25-27-26(34-29(2,3)35-27)19-30(25)18-20-8-6-5-7-9-20/h5-13,16-17,25-27H,4,14-15,18-19H2,1-3H3/t25-,26+,27-/m0/s1
SMILES: CC1=CN2C(C=C1)NC(=O)C3=C2[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8
InChI: InChI=1S/C27H29N3O4/c1-14-2-7-20-28-25(32)17-11-27(33)19-10-16-5-6-18(31)23-21(16)26(27,8-9-29(19)13-15-3-4-15)24(34-23)22(17)30(20)12-14/h2,5-7,12,15,19-20,24,31,33H,3-4,8-11,13H2,1H3,(H,28,32)/t19-,20?,24+,26+,27-/m1/s1
SMILES: CC1=C2CC[C@@]3([C@@H]([C@]2(C=C(C1=O)O)C)CC=C4[C@]3([C@H](C(=O)[C@@H]5[C@H]4CC(CC5)(C)C)O)C)C
InChI: InChI=1S/C28H38O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,14,16-17,21,24,29,32H,8-13H2,1-6H3/t16-,17+,21+,24-,26-,27+,28-/m0/s1
SMILES: C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)OC(=O)CCCCC(=O)O
InChI: InChI=1S/C37H58O6/c1-32(2)19-21-37(31(41)42-8)22-20-35(6)24(25(37)23-32)13-14-27-34(5)17-16-28(43-30(40)12-10-9-11-29(38)39)33(3,4)26(34)15-18-36(27,35)7/h13,25-28H,9-12,14-23H2,1-8H3,(H,38,39)/t25-,26-,27+,28?,34-,35+,36+,37-/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NC5=CC=C(C=C5)Cl)/C
InChI: InChI=1S/C45H53ClN2O13/c1-21-11-10-12-22(2)44(56)48-30-19-32(58-20-33(50)47-29-15-13-28(46)14-16-29)34-35(40(30)54)39(53)26(6)42-36(34)43(55)45(8,61-42)59-18-17-31(57-9)23(3)41(60-27(7)49)25(5)38(52)24(4)37(21)51/h10-19,21,23-25,31,37-38,41,51-54H,20H2,1-9H3,(H,47,50)(H,48,56)/b11-10+,18-17+,22-12-/t21-,23+,24+,25+,31-,37-,38+,41+,45-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1[NH2+]CC2=CC(=O)OC3=C2C4=CC=CC=C4C=C3
InChI: InChI=1S/C21H23NO2/c1-14-6-2-5-9-18(14)22-13-16-12-20(23)24-19-11-10-15-7-3-4-8-17(15)21(16)19/h3-4,7-8,10-12,14,18,22H,2,5-6,9,13H2,1H3/p+1/t14-,18-/m1/s1
SMILES: CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)N
InChI: InChI=1S/C19H28N4O4/c1-10(2)13(21-18(20)27)16(25)22-9-6-12-14(22)19(7-3-8-19)17(26)23(12)15(24)11-4-5-11/h10-14H,3-9H2,1-2H3,(H3,20,21,27)/t12-,13-,14-/m0/s1
SMILES: CCCCC(C)/C=C(\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O
InChI: InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=NN=C2SCC3=NC4=C(C(=C(S4)C)C)C(=O)N3)C5=CN=CC=C5
InChI: InChI=1S/C23H26N6OS2/c1-13-7-4-5-9-17(13)29-20(16-8-6-10-24-11-16)27-28-23(29)31-12-18-25-21(30)19-14(2)15(3)32-22(19)26-18/h6,8,10-11,13,17H,4-5,7,9,12H2,1-3H3,(H,25,26,30)/t13-,17+/m1/s1
SMILES: COC1=C(C=C(C=C1)Br)[C@@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H17BrN2O3/c1-25-18-8-5-11(20)9-16(18)19-14-4-2-3-13(14)15-10-12(22(23)24)6-7-17(15)21-19/h2-3,5-10,13-14,19,21H,4H2,1H3/t13-,14-,19-/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=C(C=C(C=C6)NS(=O)(=O)C)OC
InChI: InChI=1S/C29H30N2O10S/c1-36-20-9-15(31-42(4,34)35)5-6-19(20)30-27-17-11-22-21(40-13-41-22)10-16(17)25(26-18(27)12-39-29(26)33)14-7-23(37-2)28(32)24(8-14)38-3/h5-11,18,25-27,30-32H,12-13H2,1-4H3/t18-,25+,26-,27+/m0/s1
SMILES: CCS[C@@H]1C(=O)N([C@@]2([C@]1(CC3=CC4=C(C=C32)OCO4)C(=O)OC)C)CC5=CC=CC=C5
InChI: InChI=1S/C24H25NO5S/c1-4-31-20-21(26)25(13-15-8-6-5-7-9-15)23(2)17-11-19-18(29-14-30-19)10-16(17)12-24(20,23)22(27)28-3/h5-11,20H,4,12-14H2,1-3H3/t20-,23+,24+/m1/s1
SMILES: C1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@@H]5[C@@H]2[C@H]([C@H]3[C@@H]4C5=O)O
InChI: InChI=1S/C11H12O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-10,12H,1H2/t2-,3+,4-,5+,6-,7-,8-,9-,10-/m1/s1
SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
SMILES: CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O
InChI: InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-24,26,33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31-/m1/s1
SMILES: C[C@@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=O)C3=C(C4=CC=CC=C4O3)C
InChI: InChI=1S/C19H18N2O3/c1-11-9-15(11)17-8-7-13(23-17)10-20-21-19(22)18-12(2)14-5-3-4-6-16(14)24-18/h3-8,10-11,15H,9H2,1-2H3,(H,21,22)/b20-10-/t11-,15+/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C
InChI: InChI=1S/C21H24N2O5/c1-13-7-8-15(11-14(13)2)22-18(24)12-28-19(25)9-10-23-20(26)16-5-3-4-6-17(16)21(23)27/h3-4,7-8,11,16-17H,5-6,9-10,12H2,1-2H3,(H,22,24)/t16-,17+
SMILES: CCOC(=O)CNC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3O[C@H]([C@H]([C@H](O3)C4=CC=C(C=C4)CO)C)CN5CCCCCCC5
InChI: InChI=1S/C38H49N3O6/c1-3-45-35(43)24-40-38(44)39-23-32-11-7-8-12-33(32)29-17-19-31(20-18-29)37-46-34(25-41-21-9-5-4-6-10-22-41)27(2)36(47-37)30-15-13-28(26-42)14-16-30/h7-8,11-20,27,34,36-37,42H,3-6,9-10,21-26H2,1-2H3,(H2,39,40,44)/t27-,34+,36+,37+/m1/s1
SMILES: CCOC([C@@H]1[C@H]([C@@H]([C@@H](N1)C2=CC=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3)O
InChI: InChI=1S/C19H21ClN2O4/c1-2-26-19(23)17-15(12-6-4-3-5-7-12)18(22(24)25)16(21-17)13-8-10-14(20)11-9-13/h3-11,15-19,21,23H,2H2,1H3/t15-,16+,17+,18+,19?/m1/s1