smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
C1CC2OC2CC1C1CO1 | [C][C][C][O][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][C][O][Ring1][Ring1] | 00
|
CC1OC1C1CCC2(C)OC2C1 | [C][C][O][C][Ring1][Ring1][C][C][C][C][Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2] | 00
|
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] | 00
|
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][C][O][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring1][=Branch1][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O] | 11
|
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C] | 00
|
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][Ring1][N][=Branch1][C][=O][=O] | 00
|
CC1CCC(=O)C1=O | [C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][=O] | 00
|
CC1CC(C)C(=O)C1=O | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][=O] | 00
|
CCC(=O)N(c1ccccc1)C1CCNCC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1] | 00
|
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Ring1][#C] | 00
|
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | 00
|
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O | [C][C][Branch1][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] | 00
|
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O] | 00
|
c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1 | [C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O] | 11
|
c1ccc(OCCOc2ccccc2)cc1 | [C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | 00
|
Cc1cccc(OCCOc2cccc(C)c2)c1 | [C][C][=C][C][=C][C][Branch1][S][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P] | 00
|
ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl] | 00
|
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H](Cl)C(Cl)C[C@@H]3C1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C@@][Branch1][C][Cl][C@@H1][C@@H1][Branch1][C][Cl][C][Branch1][C][Cl][C][C@@H1][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl] | 00
|
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 | [C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | 00
|
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 | [N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1] | 00
|
CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1 | [C][C][=C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][Ring1][P] | 00
|
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1 | [C][C][=C][C@H1][Branch1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=N][C][C][Ring1][S] | 00
|
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O | [C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O] | 00
|
CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | 00
|
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | [C][C][Branch1][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] | 00
|
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | [C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1] | 00
|
CN1C(=O)OC(C)(C)C1=O | [C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O] | 00
|
CC1(C)OC(=O)NC1=O | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] | 00
|
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#C][I][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch1][I] | 00
|
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I | [O][=C][Branch2][Ring1][S][C][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I] | 00
|
Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F | [C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][/C][=C][Branch1][C][\Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F] | 00
|
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F] | 00
|
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | [O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | 00
|
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | [O][=P][Branch1][C][O][Branch1][C][O][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | 00
|
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 | [C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N] | 11
|
CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]6C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O6)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@@H]2OC(=O)O)O[C@@H]1C | [C][O][C@@H1][C@H1][Branch1][C][O][C][C@@H1][Branch2][#Branch2][P][O][C@@H1][C][C@H1][Branch2][=Branch2][O][O][C][=C][C][=C][C][=C][Branch1][S][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][P][O][C@H1][C][C@@H1][Branch2][Ring2][=C][O][C@H1][C][C@@H1][Branch2][Ring1][O][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][#C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][Ring2][Branch1][Branch2][O][C@H1][Branch1][C][C][C@@H1][Ring2][=Branch1][Ring2][O][C][=Branch1][C][=O][O][O][C@@H1][Ring2][=Branch1][S][C] | 11
|
C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | [C][/C][=Branch2][Branch1][#Branch1][=C][Branch1][=N][\C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][S][S][/C][Branch1][=N][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][C][/C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | 00
|
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | [C][C][=Branch2][Ring2][Branch1][=C][Branch1][Ring2][C][C][O][S][S][C][Branch1][Ring2][C][C][O][=C][Branch1][C][C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | 00
|
CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=O+1][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][C][C] | 00
|
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][Ring1][O][=O+1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | 00
|
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 | [C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 00
|
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | [C][N][C][C][N][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][N] | 00
|
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | [O][=C][Branch1][S][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C] | 00
|
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | 00
|
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | 00
|
O=c1[nH]c2ccccc2c(=O)n1CCCl | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Cl] | 00
|
COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC | [C][O][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][O][C] | 00
|
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 | [C][C][O][P][=Branch1][C][=S][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1 | [C][O][P][=Branch1][C][=S][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | [O][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | [F][Sn][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][Branch1][Ring1][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] | 11
|
c1ccc(CN2CCNCC2)cc1 | [C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | 00
|
COc1ccc(CN2CCNCC2)c(OC)c1OC | [C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | 00
|
CN1CCC[C@H]1c1cccnc1 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 00
|
CN1CCC[C@@H]1c1cccnc1 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 00
|
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | [O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | 00
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O | [O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | [C][N][C@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2] | 11
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2] | 00
|
COc1ccccc1NC(=O)c1cc2ccccc2cc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | 00
|
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | [O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | 00
|
CCO[Si](CCC1CCC2OC2C1)(OCC)OCC | [C][C][O][Si][Branch1][=C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1][Branch1][Ring2][O][C][C][O][C][C] | 00
|
C1CCC2OC2C1 | [C][C][C][C][O][C][Ring1][Ring1][C][Ring1][#Branch1] | 00
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 | [C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 | [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C[Si](Cl)(c1ccccc1)c1ccccc1 | [C][Si][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cl[Si](Cl)(c1ccccc1)c1ccccc1 | [Cl][Si][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CN(C)CC/C=C1\c2ccccc2COc2ccccc21 | [C][N][Branch1][C][C][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 00
|
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | [C][N][Branch1][C][C][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | 00
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@@H1][Ring2][Ring2][Branch1][O][C] | 00
|
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch2][O][C] | 00
|
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@H1][C@H1][Branch1][#Branch2][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl] | 00
|
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C=CC(C4)[C@@H]3C1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@@H1][C@H1][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl] | 00
|
CCCCc1cc2ccccc2c(OCCN(C)C)n1 | [C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][=N][Ring1][S] | 00
|
c1ccc2cnccc2c1 | [C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 00
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 | [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][O][Ring2][Ring1][=C] | 00
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | [C][C][Branch1][C][C][O][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C] | 00
|
CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=C][Branch1][C][F][C][=C][Ring1][P][Cl] | 00
|
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F | [C][C][=N][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][N][Cl][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][Branch1][C][F][F] | 00
|
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
CCC1(c2ccccc2)CCC(=O)NC1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O] | 00
|
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | [C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=C][=O] | 00
|
CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P] | 00
|
CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P] | 00
|
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O] | 00
|
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring2][Branch2][Ring2][Ring1][O] | 00
|
COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Ring2][Ring1][C] | 00
|
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 | [O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2] | 00
|
CC/C=C\CC1=C(C)CCC1=O | [C][C][/C][=C][\C][C][=C][Branch1][C][C][C][C][C][Ring1][=Branch1][=O] | 00
|
CCCCCC1=CCCC1=O | [C][C][C][C][C][C][=C][C][C][C][Ring1][Branch1][=O] | 00
|
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@][C][C][N][C][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C@H1][Ring1][#C][C@H1][Ring1][#Branch1][C@H1][Ring1][N][C][C@H1][Ring1][S][Ring2][Ring1][Ring1] | 00
|
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | [O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N] | 00
|
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1 | [C][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 00
|
FC(F)(F)c1ccccc1-n1ccnc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | 00
|
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 00
|
C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1 | [C][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 00
|
Subsets and Splits