smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
CC(C)(O)C#N | [C][C][Branch1][C][C][Branch1][C][O][C][#N] | 0 |
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1 | [O][=C][Branch1][C][Cl][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][N] | 1 |
CC(O)C(CO)C(C)O | [C][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][C][O] | 0 |
CCCCCC/C=C/C(=O)OC | [C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C] | 0 |
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | [C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S] | 0 |
CCCOC(=O)CC | [C][C][C][O][C][=Branch1][C][=O][C][C] | 0 |
Nc1ccc(Oc2ccc(N)cc2)cc1 | [N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=C] | 0 |
Nc1ccc(Oc2ccc(N)c(N)c2)cc1 | [N][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][#C] | 0 |
Cl[Zr](Cl)(C1=CC=CC1)C1C=CC=C1 | [Cl][Zr][Branch1][C][Cl][Branch1][Branch2][C][=C][C][=C][C][Ring1][Branch1][C][C][=C][C][=C][Ring1][Branch1] | 0 |
BrCCCCCBr | [Br][C][C][C][C][C][Br] | 0 |
C=CCN1CCc2nc(N)sc2CC1 | [C][=C][C][N][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][C][Ring1][O] | 0 |
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 | [C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0 |
NNc1nncc2ccccc12 | [N][N][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0 |
CCC(CN)=C(c1ccccc1)c1ccccc1 | [C][C][C][Branch1][Ring1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring1][P] | 0 |
CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-] | [C][N][C][O][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][=N][=N][N+1][=Branch1][C][=O][O-1] | 0 |
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C] | 0 |
O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring1] | 0 |
C=C1C[C@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3 | [C][=C][C][C@][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring2][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][#Branch2][C][C@@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][P][C][Ring2][Branch1][S] | 0 |
O=C1CCc2ccccc2O1 | [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | 0 |
CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C] | 0 |
CCCCN(CCCC)N=O | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][N][=O] | 0 |
CC1CCC(C(C)(C)S)C(=O)C1 | [C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][S][C][=Branch1][C][=O][C][Ring1][O] | 0 |
N#CCc1ccc(Cl)cc1Cl | [N][#C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 0 |
COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] | 0 |
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | [C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][Branch1][O][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C][O][C][Ring2][Ring2][Branch2][Branch1][C][C][C] | 0 |
CCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 0 |
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2] | 1 |
CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | [C][C][O][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][=N][Ring1][P] | 0 |
O=S(=O)(O)F | [O][=S][=Branch1][C][=O][Branch1][C][O][F] | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1 | [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O | [C][C][N][C][C][N][Ring1][=Branch1].[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O] | 0 |
O=C1[N-]S(=O)(=O)c2ccccc21 | [O][=C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | 0 |
C=C(C)C(=O)OCc1ccccc1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2].[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2] | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [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][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][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 0 |
CN(C)C(=O)Oc1ccc[n+](C)c1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1] | 0 |
COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2] | 0 |
FC(Cl)(Cl)C(F)(Cl)Cl | [F][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl] | 0 |
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1 | [O][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][Ring1][Ring1] | 1 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N] | 0 |
CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1] | 0 |
CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][Ring1][Branch2][=C][Ring1][N] | 0 |
c1ccc2c(c1)Cc1ccccc1-2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0 |
N#CCC#N | [N][#C][C][C][#N] | 0 |
C1CCCC1 | [C][C][C][C][C][Ring1][Branch1] | 0 |
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | [C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O] | 1 |
BrCCOc1ccccc1 | [Br][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1nc2ccc(Cl)cc2[nH]1 | [C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | 0 |
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] | 0 |
CCOP(=O)(OCC)SCCSCC | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][S][C][C] | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O] | 0 |
CC(C)C(=O)OCCc1ccccc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1 | [C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Cl][=N][Ring2][Ring1][Branch2] | 0 |
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | [C][C][C][C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
Cc1ccc(N)cc1Cl | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | 0 |
CCC(C)(O)CCC=C(C)C | [C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] | 0 |
N=C(N)NC(=N)NCCc1ccccc1 | [N][=C][Branch1][C][N][N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | 0 |
O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1 | [O][=C][C][=Branch1][=Branch2][=C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][N][=C][C][=C][C][=C][S][Ring1][Branch1] | 0 |
Clc1ccccc1N1CCNCC1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1] | 0 |
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] | 0 |
CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 1 |
O=S(=O)([O-])OOS(=O)(=O)[O-] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 0 |
CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O | [C][C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring1][Ring1][O] | 0 |
C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3 | [C][C@H1][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring1][=N][Ring1][#Branch1][O][O][Ring1][=N] | 0 |
Cc1ccc(C(=O)O)o1 | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2] | 0 |
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 0 |
COc1nc(N)nc2nc[nH]c12 | [C][O][C][=N][C][Branch1][C][N][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | 0 |
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 | [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=C] | 0 |
CCSC(=O)N(CC(C)C)CC(C)C | [C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] | 0 |
CCCCNC(N)=O | [C][C][C][C][N][C][Branch1][C][N][=O] | 0 |
Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | [C][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0 |
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1] | 0 |
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Cl][O][C][O][Ring2][Ring1][#Branch2] | 0 |
OCC(O)CS | [O][C][C][Branch1][C][O][C][S] | 0 |
Nc1ccc(F)cc1F | [N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | 0 |
O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1 | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Branch2][P][N][C][=N][C][Branch2][#Branch1][=Branch2][N][C][=C][C][=C][Branch2][=Branch1][C][/C][=C][/C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring2][#C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][Ring2][Branch1][=N][C][=C][Ring2][=Branch1][Ring2] | 1 |
C=CN1CCCC1=O | [C][=C][N][C][C][C][C][Ring1][Branch1][=O] | 0 |
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
OCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | [O][C][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O] | 0 |
Cc1cc(C)nc(Nc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | 0 |
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | [O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O] | 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | [C][O][C][=C][C][=C][C][=C][N+1][=Branch1][#Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][O][C][O][Ring1][#Branch1] | 1 |
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | [C][C@H1][C][C][C@][Branch1][Branch1][N][C][Ring1][=Branch1][O][C@H1][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][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C] | 0 |
CCCC(=O)OCCc1ccccc1 | [C][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC(C)(O)CCC(C)(C)O | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O] | 0 |
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 | [C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1] | 0 |
Clc1ccccn1 | [Cl][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
Cc1ccc(N)c(C)c1 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | 0 |
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][=C][Branch2][Ring1][Ring1][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][P][C][N][Branch1][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O] | 0 |
Oc1ccc(O)cc1 | [O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CN(C)CCOC(c1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 | [C][C@H1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#C] | 0 |
CCCCCCCCCCCCCCCC(=O)OC(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 0 |
CC(=O)CC(C)(C)O | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O] | 0 |
CCCCC(=O)N(C)C | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 0 |
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1 | [N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][Ring1][O][=C][Ring1][#C] | 0 |