smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F | [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][Branch2][C][Ring1][=N][Branch1][C][F][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][Ring2][Ring1][N][F] | 0 |
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC | [C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][/C][=Branch1][#Branch1][=C][/N+1][=Branch1][C][=O][O-1][N][C] | 0 |
O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | 0 |
C=CCOC(=O)CCCCCC | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C] | 0 |
CCOP(=S)(OCC)SCSC(C)(C)C | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C] | 0 |
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=C][Ring2][Ring1][C] | 0 |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=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 |
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | [C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Branch1][C][O-1][C][Ring2][Ring1][Ring1] | 0 |
C=C(C)C(=O)NCCC[N+](C)(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 0 |
CN(C)C(=O)CNC(=O)Cc1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C(Oc1ccccc1)c1ccccc1O | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 0 |
Cc1ccc([N+](=O)[O-])c2c1O[Hg]2 | [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Hg][Ring1][Ring2] | 0 |
COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][=C] | 1 |
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] | 0 |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O] | 0 |
O=C(OCc1ccccc1)C(=O)OCc1ccccc1 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | 1 |
O=S(=O)([O-])CCN1CCN(CCO)CC1 | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | 0 |
[Co+2].c1cc[cH-]c1.c1cc[cH-]c1 | [Co+2].[C][C][=C][CH1-1][C][=Ring1][Branch1].[C][C][=C][CH1-1][C][=Ring1][Branch1] | 0 |
O=C(CCCl)NCCc1ccccc1 | [O][=C][Branch1][Ring2][C][C][Cl][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 0 |
CC(C)(C)OC=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=O] | 0 |
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C | [C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][C][Branch1][C][C][C] | 0 |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 | [C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
C=CCCC(=O)O | [C][=C][C][C][C][=Branch1][C][=O][O] | 0 |
O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1 | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | 0 |
O=C(CC(=O)C(F)(F)F)c1ccccc1 | [O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C] | 0 |
CC(O)(P(=O)([O-])O)P(=O)([O-])O | [C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O] | 0 |
N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | 0 |
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] | 0 |
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 0 |
CCCCCCCCCCCc1ccccc1 | [C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
NC(=S)N/N=C/c1cccnc1 | [N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1] | 0 |
COc1cc(C)ccc1C(C)C | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | 0 |
Oc1ccccc1-c1nnco1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1] | 0 |
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 0 |
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2] | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 0 |
CCOC(=S)[S-] | [C][C][O][C][=Branch1][C][=S][S-1] | 0 |
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C] | 0 |
O=C(O)c1ccc([Hg]Cl)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][Hg][Cl][C][=C][Ring1][Branch2] | 0 |
Oc1ccc2ccccc2c1 | [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
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] | 0 |
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | 0 |
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
CCCCOC(=O)CCC(C)=O | [C][C][C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O] | 0 |
c1ccc2[nH]ccc2c1 | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0 |
Cl[Sb](Cl)Cl | [Cl][Sb][Branch1][C][Cl][Cl] | 1 |
Nc1ccc(-c2ccccc2)cc1 | [N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | 0 |
CCCCCCCCCCCCCOP(=O)(O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1 | [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][C][=C][Ring1][=Branch1] | 0 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 0 |
CC(C)CC(C)CC(O)CC(C)C | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] | 0 |
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | [C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O] | 0 |
NCc1cccc(CN)c1 | [N][C][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2] | 0 |
CCCC=C(C=O)CC | [C][C][C][C][=C][Branch1][Ring1][C][=O][C][C] | 0 |
CC(C)N1C(=O)c2ccccc2C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | 0 |
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2 | [O][=C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][P] | 0 |
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1 | [C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S] | 0 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)O | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O] | 0 |
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Ring1][=N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] | 0 |
C=CC(=O)OCCCCCC(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C] | 0 |
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O | [O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O] | 0 |
CCCCCCCCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl] | 0 |
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C] | 0 |
OCC1CO1 | [O][C][C][C][O][Ring1][Ring1] | 0 |
CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | [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 |
CCOc1ccc(NC(N)=O)cc1 | [C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | 0 |
CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | [C][N][C@@H1][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | 0 |
CC(C)=CC=O | [C][C][Branch1][C][C][=C][C][=O] | 0 |
CCCCCCCCS | [C][C][C][C][C][C][C][C][S] | 0 |
C=CCOc1nc(OCC=C)nc(OCC=C)n1 | [C][=C][C][O][C][=N][C][Branch1][Branch1][O][C][C][=C][=N][C][Branch1][Branch1][O][C][C][=C][=N][Ring1][=C] | 0 |
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | [C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O] | 0 |
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0 |
c1ccc2scnc2c1 | [C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0 |
C=C(C)CC(C)(C)C | [C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | 0 |
CCCCCCCC=O | [C][C][C][C][C][C][C][C][=O] | 0 |
C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1 | [C][C@@][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C@][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Ring1][N][O][Ring1][Branch1] | 1 |
c1ccc(C2CC2)c(OCC2=NCCN2)c1 | [C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][S] | 0 |
Cn1cnc2c1c(=O)[nH]c(=O)n2C | [C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | 0 |
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1] | 0 |
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12 | [C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2][Ring1][=C] | 0 |
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | [N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | 0 |
Cc1ccc(C(N)=O)cc1N | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N] | 0 |
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | [O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2] | 0 |
CC(C)(C)NCCNC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C][Branch1][C][C][Branch1][C][C][C] | 0 |
NC(=O)Nc1ccc(Cl)c(Cl)c1 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0 |
O=CCCc1ccccc1 | [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Nc1ccccc1S(=O)(=O)c1ccccc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
NC(=O)[O-] | [N][C][=Branch1][C][=O][O-1] | 0 |
CC(C)(O)C(Cl)(Cl)Cl | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 0 |
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 | [O][=S][=Branch1][C][=O][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] | 0 |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][=C][Ring2][Ring2][=Branch2] | 0 |
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1 | [O][C][C][N][C][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][Ring2][Ring1][Branch2] | 0 |
CC=C(CC)C(=O)NC(N)=O | [C][C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 0 |
Cc1cc([N+](=O)[O-])ccc1N | [C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N] | 0 |
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | 0 |
COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 | [C][O][C][=Branch1][C][=O][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N] | 1 |