smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | 00
|
CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][P] | 11
|
O=C(O)CCCCC1CCSS1 | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][S][S][Ring1][Branch1] | 00
|
NC(=O)CCCCC1CCSS1 | [N][C][=Branch1][C][=O][C][C][C][C][C][C][C][S][S][Ring1][Branch1] | 00
|
CCOC(=O)CC1(C)OCC(C)O1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][Ring1][#Branch1] | 00
|
C1COCO1 | [C][C][O][C][O][Ring1][Branch1] | 00
|
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 | [N][#C][/C][=Branch2][Ring1][=Branch1][=C][/S][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][Ring1][=N][N][C][=C][N][=C][Ring1][Branch1] | 00
|
N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1 | [N][#C][/C][=Branch2][Ring1][Ring1][=C][\S][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N][N][C][=C][N][=C][Ring1][Branch1] | 00
|
CC[C@@H](C(=O)O)[C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C | [C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][O][C@@H1][Branch2][#Branch1][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][C@H1][O][C@][Branch2][Ring2][=N][C][=C][C@@H1][Branch1][C][O][C@][Branch2][Ring1][#C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring1][S][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][N][C][C@@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][C] | 11
|
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C | [C][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][O][C@@H1][Branch1][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][C][C][C@@H1][Ring1][N][C][C@H1][O][C@][Branch2][Ring2][=N][C][=C][C@@H1][Branch1][C][O][C@][Branch2][Ring1][#C][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring1][S][O][Ring2][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][N][C] | 00
|
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O] | 00
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][S][=Branch1][C][=O][=O] | 00
|
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1 | [C][C@][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C@H1][C][=C][C@@H1][Ring1][O][C][Ring1][Branch1] | 00
|
O=C1OC(=O)C2C3C=CC(C3)C12 | [O][=C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][O][Ring1][#Branch1] | 00
|
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][=Branch2][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1] | 00
|
CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12 | [C][C][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Branch2][=N+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][P][Ring1][=Branch1] | 00
|
CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N | [C][N][/C][=Branch2][Ring1][Branch2][=N][\C][=C][C][=C][Branch1][=N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][=C][Ring1][=C][N][C][#N] | 00
|
C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 | [C][C@@H1][C][C][=Branch1][C][=O][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][N][N][=C][Branch1][Ring1][C][#N][C][#N][C][=C][Ring1][=N] | 11
|
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC | [C][C][C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C] | 00
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][O][N][N][=C][Branch1][C][C][C] | 00
|
COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][O][C] | 00
|
CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1 | [C][N][Branch1][C][C][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
N=C(Nc1ccccc1)Nc1ccccc1 | [N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccccc1NC(=N)Nc1ccccc1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 00
|
CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O | [C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O].[C][C][N][C@@H1][C][C@H1][Branch1][C][N][C@@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][O][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C@H1][Ring1][#Branch2][O] | 00
|
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O | [C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][C][N][O][C][C@][Ring2][Ring1][O][Branch1][C][C][O].[C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C][O][C][Branch1][Ring1][C][N][=C][C][C][Ring1][Branch2][N][C@@H1][Branch1][C][N][C][C@H1][Ring2][Ring1][C][N][O][C][C@][Ring2][Ring1][O][Branch1][C][C][O] | 00
|
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | 00
|
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1] | 00
|
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O] | 00
|
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O] | 00
|
CC(c1cc2ccccc2s1)N(O)C(N)=O | [C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Branch1][C][O][C][Branch1][C][N][=O] | 00
|
CC(=O)c1cc2ccccc2s1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | 00
|
C=C1CCC2CC1C2(C)C | [C][=C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C] | 00
|
C=C1CC[C@H]2C[C@@H]1C2(C)C | [C][=C][C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C] | 00
|
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 00
|
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1].[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 00
|
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | [Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][Ring1][#C] | 00
|
c1ccc2c(c1)Oc1ccccc1O2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | 00
|
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | [C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O] | 00
|
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | [C][C@@H1][O][C@@H1][Branch2][=Branch1][#Branch1][O][C][C@H1][O][C@@H1][Branch2][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][Branch1][Branch1][O][C][C][O][=C][Ring1][=C][O][C][=C][C][Branch1][Branch1][O][C][C][O][=C][C][Branch1][C][O][=C][Ring1][O][C][Ring2][Ring1][=N][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O] | 00
|
CC1OC(C)OC(C)O1 | [C][C][O][C][Branch1][C][C][O][C][Branch1][C][C][O][Ring1][Branch2] | 00
|
C1OCOCO1 | [C][O][C][O][C][O][Ring1][=Branch1] | 00
|
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | 11
|
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 11
|
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | 00
|
O=C1c2ccccc2-c2ccccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | 00
|
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C] | 00
|
Nc1nc(N)nc(-c2ccccc2)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | 00
|
COc1cc(C(=S)N2CCOCC2)ccc1O | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O] | 00
|
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | 00
|
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C] | 00
|
COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][O][C] | 00
|
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O | [O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][C][C][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][O] | 00
|
Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O | [O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][C][N][C][C][C][C][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][N][O] | 00
|
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N-1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C] | 00
|
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C | [C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | 00
|
Nn1cnnc1 | [N][N][C][=N][N][=C][Ring1][Branch1] | 00
|
Nc1nnc(N)[nH]1 | [N][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1] | 00
|
c1ccc2[nH]c(-c3cscn3)nc2c1 | [C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C] | 00
|
CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C] | 11
|
C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | [C][=C][C][C@@H1][C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C] | 00
|
CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | [C][C][C@@H1][C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][Cl][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C] | 00
|
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | 00
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S] | 00
|
Cn1cnc2ncnc(N)c21 | [C][N][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | 00
|
COc1nc(N)nc2nc[nH]c12 | [C][O][C][=N][C][Branch1][C][N][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | 00
|
CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][P][O][C][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][C][O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][N][C][=C][C][=C][Ring2][Ring2][Branch1][O][Ring2][Ring2][#Branch2] | 00
|
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1 | [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C] | 00
|
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | 00
|
CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O | [C][C][C][Branch1][C][C][Branch2][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O] | 00
|
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | [N][C][=Branch1][C][=O][C@@H1][C][C@][Branch1][O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][P] | 00
|
O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1 | [O][=C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][Ring1][S] | 00
|
O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][C][S][C@H1][Ring2][Ring1][Ring1][Ring1][S] | 00
|
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | [C][C][=N][N][=C][Branch2][Ring2][=Branch2][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1][S][Ring2][Ring1][N] | 00
|
c1ccc(Nc2ccc3ccccc3c2)cc1 | [C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][P] | 00
|
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1 | [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=C][Ring2][Ring1][C] | 00
|
CC1CC(=O)O1 | [C][C][C][C][=Branch1][C][=O][O][Ring1][Branch1] | 00
|
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O | [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O] | 00
|
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 00
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C | [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 00
|
CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][N][/N][=C][/N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O] | 00
|
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Ring1][=C][S][C][Ring1][P][Branch1][C][C][C] | 00
|
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | [N][C][=N][C][Branch1][C][N][=C][N][=C][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C][=N][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C] | 00
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | [C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | 11
|
CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 | [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 00
|
CI.CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 | [C][I].[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 00
|
CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][=C] | 00
|
c1ccc([C@H]2CN3CCSC3=N2)cc1 | [C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C] | 00
|
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 | [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Branch1][S][C@@H1][C][N][C@H1][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | 00
|
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 | [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring2][S][C@@H1][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | 00
|
O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 | [O][=C][Branch2][Ring1][#C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1 | [C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1cc(C)cc(OCC2CNC(=O)O2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][#C] | 00
|
COc1ccccc1OCC1CNC(=O)O1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1] | 00
|
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] | 00
|
c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] | 00
|
O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl | [O][=S][O][C][C@@H1][C@H1][Branch1][Branch1][C][O][Ring1][#Branch1][C@][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C@@][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 00
|
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | [O][=S][O][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 00
|
COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O | [C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][O] | 00
|
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][P][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][N] | 00
|
Subsets and Splits