smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
Cc1cc(O)cc(C)c1Cl | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][Cl] | 0 |
CC(C)c1ccc2ncccc2c1 | [C][C][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O] | 0 |
CCN(CC)CCOc1ccccc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | 0 |
CC(C=O)=Cc1ccccc1 | [C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][N+1][Branch1][C][C][C][C][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | 0 |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)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][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | 0 |
O=C1c2ccccc2CCc2ccccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 0 |
CC(CCO)CCCC(C)(C)O | [C][C][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1 | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | [O][=C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][N][Ring2][Ring1][O] | 0 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | [N][C][=N][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][O][C][C][O][C][=Branch1][C][=O][NH1][Ring1][#C] | 0 |
O=c1[n-]c(=O)n(Cl)c(=O)n1Cl | [O][=C][N-1][C][=Branch1][C][=O][N][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][=Branch2][Cl] | 0 |
COC(C)(OC)OC | [C][O][C][Branch1][C][C][Branch1][Ring1][O][C][O][C] | 0 |
OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12 | [O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | 0 |
Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1 | [C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1] | 0 |
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | [N][#C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][S][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 0 |
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2] | 1 |
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 | [O][C][Branch1][O][C][C][N][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] | 0 |
CC1CCC(=O)C1=O | [C][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][=O] | 0 |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O | [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O] | 0 |
Cc1ccc(Br)cc1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 0 |
CC[C@H](N)c1ccccc1 | [C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
N=C(N)NN.N=C(N)NN | [N][=C][Branch1][C][N][N][N].[N][=C][Branch1][C][N][N][N] | 0 |
CN1C(C)(C)CC(O)CC1(C)C | [C][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C] | 0 |
CC(C)CCC(=O)CCC(C)C | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] | 0 |
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][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] | 0 |
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] | 0 |
CC(C=O)Cc1ccc(C(C)(C)C)cc1 | [C][C][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 0 |
CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C | [C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] | 0 |
OC1OCCOC1O | [O][C][O][C][C][O][C][Ring1][=Branch1][O] | 0 |
C=CC(=O)OCCCCCCCC | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C] | 0 |
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O | [C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][/C][=C][/C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][O] | 0 |
CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1 | [C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][N][C][C][Branch1][C][O][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] | 0 |
Nc1ccc(S(=O)(=O)[O-])cc1 | [N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2] | 0 |
CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | 0 |
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O] | 0 |
O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O | [O][=P][Branch1][C][O-1][Branch1][C][O][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O] | 0 |
CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | [C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | 0 |
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O | [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=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][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=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][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O] | 0 |
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2] | 0 |
NC(=S)Nc1cccc2ccccc12 | [N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0 |
O=[N+]([O-])c1ccc([O-])cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1] | 0 |
CC(C)=CC(=O)O | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O] | 0 |
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F | [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][C][Ring2][Ring1][=Branch2][Branch1][C][F][F] | 0 |
NS(=O)(=O)O | [N][S][=Branch1][C][=O][=Branch1][C][=O][O] | 0 |
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F | [C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F] | 0 |
O=C(Nc1ccc(O)cc1)c1ccccc1O | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 0 |
Cc1ccc(O)cc1C | [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C] | 0 |
COCCOCCOCCOCCOC | [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C] | 0 |
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 | [O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C(O)CCCCCCCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 0 |
Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O | [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O] | 0 |
Cc1cc(C)c(C(=O)O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][O] | 0 |
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O | [C][C][=C][Branch2][Ring1][=N][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O] | 0 |
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | [C][C][Branch1][C][C][Branch2][Ring1][P][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | 0 |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | 0 |
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] | 0 |
CN1CCN(C(=O)C2CCCCC2)CC1 | [C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | 0 |
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][N] | 0 |
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C] | 0 |
Cc1ccc(C)c([N+](=O)[O-])c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] | 0 |
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][F] | 0 |
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | [C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 0 |
CCC(C)N | [C][C][C][Branch1][C][C][N] | 0 |
BrCCc1ccccc1 | [Br][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCNC(=S)NCCCC | [C][C][C][C][N][C][=Branch1][C][=S][N][C][C][C][C] | 0 |
C=CCCCCCCC=C | [C][=C][C][C][C][C][C][C][C][=C] | 0 |
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl | [Cl][C@H1][C@H1][Branch1][C][Cl][C@@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Branch1][C][Cl][C@H1][Ring1][#Branch2][Cl] | 0 |
CN(C)CCN(Cc1cccs1)c1ccccn1 | [C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | [C][=C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][C][Ring2][Ring1][Branch2][O] | 0 |
COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1 | [C][O][C][C][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | 0 |
CCCCCc1ccc(C)cc1O | [C][C][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O] | 0 |
NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21 | [N][C][=Branch1][C][=O][N][Branch1][C][O][C@@H1][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring1][P] | 0 |
NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1 | [N][C][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | 0 |
CCCCCCOc1ccccc1C(N)=O | [C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | 0 |
Nc1nc(CC(=O)O)cs1 | [N][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][Ring1][=Branch2] | 0 |
CC=CC=CCOC(=O)C(C)C | [C][C][=C][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C] | 0 |
CCC(C)C(=O)O | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 0 |
CON(C)C(=O)Nc1ccc(Cl)cc1 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
COc1cc2nc(Cl)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][N][O][C] | 0 |
CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1 | [C][O][/N][=C][Branch1][#Branch1][/C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 1 |
CCCCC(CC)C(=O)OC(C)C | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 0 |
CC(C)(C)N | [C][C][Branch1][C][C][Branch1][C][C][N] | 0 |
CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F] | 0 |
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] | 0 |
NC1CCC(CC2CCC(N)CC2)CC1 | [N][C][C][C][C][Branch1][=N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=C] | 0 |
O=Cc1ccc(C(=O)O)cc1 | [O][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | 0 |
Nc1cc(-c2ccncc2)c[nH]c1=O | [N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O] | 0 |
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1] | 0 |
CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][#C][Ring1][O] | 0 |
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C | [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][=N][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][=C] | 0 |
CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C | [C][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | 0 |
CCC(Cl)[N+](=O)[O-] | [C][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1] | 0 |
CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | [C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F] | 0 |
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O | [C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=N][C][Branch1][S][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][N][C][Ring1][=C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch2][C][C][Ring2][Ring2][=C][=O] | 0 |
COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] | 0 |
COC(=O)c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |