SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
O=S1c2ccccc2S(=O)c2ccccc21 | 0 |
O=C1OCCC1=Cc1ccc(O)cc1 | 0 |
O=C(CSCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1 | 0 |
Nc1nc(O)c2c(n1)Cc1c(O)nc(N)nc1C2 | 0 |
SC1N=C(c2ccco2)N2C(S)N=C(c3ccccc3)N12 | 0 |
S=C1NC2(CCCCC2)N2C(=S)NC3(CCCCC3)N12 | 0 |
SC1N=C(c2ccccc2)N2C(S)N=C(c3ccccc3)N12 | 0 |
S=C1NC(C=Cc2ccccc2)N2C(=S)NC(C=Cc3ccccc3)N12 | 0 |
O=C(O)O | 0 |
CCOC(=O)C1CC(C(=O)OCC)c2nc3ccccc3nc21 | 0 |
COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3C1C2 | 0 |
NCCOB(c1ccccc1)c1ccccc1 | 0 |
COc1ccc(-n2nc(C)ccc2=O)cc1 | 0 |
COc1ccc(-n2nc(C)cc(Cl)c2=O)cc1 | 0 |
COc1ccc(-n2nc(C)cc(N)c2=O)cc1 | 0 |
CCOC(=O)c1ccc(-n2nc(C)cc(Cl)c2=O)cc1 | 0 |
O=c1ccc(=O)n(-c2ccccc2)[nH]1 | 0 |
COCCOC(C)C(=O)C(O)S(=O)(=O)O | 0 |
CCOC(C)C(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1ccccc1 | 0 |
Cc1cc(Cl)cc2c1SC(=C1Sc3c(C)cc(Cl)cc3C1=O)C2=O | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=C2CCCC2)cc1 | 0 |
CN(NC(=O)Nc1cccc2ccccc12)c1ccccc1 | 0 |
CCCCN(CCCC)NC(=S)Nc1ccccc1 | 0 |
CN1C(=O)CCC2(c3ccccc3)CC=C(O)C=C12 | 0 |
CCOC(=O)C(=O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2 | 0 |
CCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(COS(=O)(=O)O)OS(=O)(=O)O | 0 |
CCOC(=O)C1=C(C)C2=Cc3c(C)c(C(=O)OCC)c(C)n3[Cu-3]3(n4c(C)c(C(=O)OCC)c(C)c4C=C4C(C)=C(C(=O)OCC)C(C)=[N+]43)[N+]2=C1C | 0 |
CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)OC)c4n1[Cu-3]31n3c(c(C)c(CC)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)OC)=C2C | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 |
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
O=C1CSC(=S)N1c1ccccc1 | 0 |
C[N+]1(CCN[N+]2(C)CCCCC2)CCc2ccccc2C1 | 0 |
NN1CCc2ccccc2C1.O=C(O)C=CC(=O)O | 0 |
OC(CNc1ccccn1)c1ccccc1 | 0 |
O=C1CC(=O)N(CCc2ccccn2)C(=O)N1CCc1ccccn1 | 0 |
O=C1CC(=O)N(CCc2ccncc2)C(=O)N1CCc1ccncc1 | 0 |
C=Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 | 0 |
c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1 | 0 |
Sc1cnnc2ccccc12 | 0 |
COc1cc2nncc(S)c2cc1OC | 1 |
Oc1nnnc2cc(Cl)ccc12 | 0 |
CSc1nnnc2ccccc12 | 0 |
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC | 0 |
Nc1ccc(S(=O)(=O)NN=Cc2ccco2)cc1 | 0 |
CC(C)=CC(C)=NNS(=O)(=O)c1ccc(N)cc1 | 0 |
CCOC(=O)CC(C)=NNS(=O)(=O)c1ccc(N)cc1 | 0 |
CC1CCCCC1=NNS(=O)(=O)c1ccc(N)cc1 | 0 |
CC1CCC(=NNS(=O)(=O)c2ccc(N)cc2)CC1 | 0 |
Nc1ccc(S(=O)(=O)NN=Cc2ccc3c(c2)OCO3)cc1 | 0 |
CC(=NNS(=O)(=O)c1ccc(N)cc1)c1ccccc1O | 0 |
COc1cc(C=NNS(=O)(=O)c2ccc(N)cc2)ccc1O | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=C(C)C2CCOC2=O)cc1 | 0 |
CN(C)c1ccc(C=NNS(=O)(=O)c2ccc(N)cc2)cc1 | 0 |
CCCCC(CC)=NNS(=O)(=O)c1ccc(NC(C)=O)cc1 | 0 |
CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc(N)cc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccc(C)cc2)cc1 | 0 |
COc1ccc(C=NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
COc1ccc(C(C)=NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
CCC1(O)CCCC2C3CCC4CC(=O)CCC4(C)C3C(=O)CC21C | 0 |
C=Cc1ccccn1 | 0 |
C=Cc1ccncc1 | 0 |
O=S(=O)(O)C(O)CC(O)S(=O)(=O)O | 0 |
O=S(=O)(O)C(O)CCC(O)S(=O)(=O)O | 0 |
O=S(=O)(O)C(O)CC=C(C(O)S(=O)(=O)O)C(O)S(=O)(=O)O | 0 |
O=S(=O)(O)C(O)C(O)S(=O)(=O)O | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1 | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Cu-3]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Ni-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
CC1=CC2=[N+]3C1=Cc1cc(C)c4n1[Pd-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O | 0 |
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC | 0 |
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC | 0 |
C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCC(CCCCCCCC2CC[N+](C)(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1 | 0 |
O=S(=O)(O)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 | 0 |
C1CN(SSN2CCSCC2)CCS1 | 0 |
CN(CCN(C)CC(=O)O)CC(=O)O | 0 |
CC1=[O+][Cu-3]23[O+]=C(C)CC(C)=[N+]2C(C)C[N+]3=C(C)C1 | 0 |
CC[N+](C)(CC)CCC[N+]12CCC(CC1)CC2 | 0 |
CC(NCCNC(C)c1cccnc1)c1cccnc1 | 0 |
C#CCN1CCCC(O)C1.O=C(O)C=CC(=O)O | 0 |
Sc1nnc(S)c2[nH]cnc12 | 0 |
CC1OC(OC2C(O)C(O)C(NC(=N)N)C(O)C2NC(=N)N)C(OC2OC(CO)C(O)C(O)C2N(C)C=N)C1(O)CO.O=S(=O)(O)O | 0 |
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=NNC(N)=S)OC(CO)C(O)C1O.O=S(=O)(O)O | 0 |
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
O=C1CCCCC1CN1CCCCC1 | 0 |
O=S(=O)(O)c1ccc(Sc2ccc(S(=O)(=O)O)cc2)cc1 | 0 |
N=C(N)Nc1ccc(-c2ccc(NC(=N)N)cc2)cc1.O=S(=O)(O)O | 0 |
O=C(CCSCCC(=O)NNc1ccccc1)NNc1ccccc1 | 0 |
CC(C)c1ccc(O)c(=O)cc1 | 0 |
O=C(CCl)Nc1cccc2ccccc12 | 0 |
O=S1(=O)c2ccccc2S(=O)(=O)c2ccccc21 | 0 |
O=C(c1no[n+]([O-])c1C(=O)c1csc2ccccc12)c1csc2ccccc12 | 0 |
O=C1CCCCN1 | 0 |
Nc1c(O)nc2c(c1N)CCC2 | 0 |
CC(=O)Nc1cc(O)nc2c1CCC2 | 0 |
O=C(O)c1ccccc1C(=O)NC(Cc1ccccc1)(C(=O)O)C(=O)O | 0 |
COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1 | 0 |
O=c1cc(-c2ccccc2)oc2ccccc12 | 0 |
COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(OC)c2O)cc1 | 0 |
Subsets and Splits