SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
CCN(CC)CC(=O)Nc1ccc(CO)cc1 | 0 |
O=C1NC(=O)C(CCSSCCC2NC(=O)NC2=O)N1 | 0 |
CC(=O)Nc1ccc(SSc2ccc(NC(C)=O)c3cccnc23)c2ncccc12 | 0 |
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.Cn1c(=O)c2nc(Br)[nH]c2n(C)c1=O | 0 |
CN1C(=O)N(C)C2SC(NCc3ccccc3)=NN2C1=O | 0 |
Cn1c(=O)c2c(nc(CCCCCc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O | 0 |
CC1(C)C(=NO)C(C)(C)C1=NO | 0 |
CC(C)(C)CC1=CC(=C2C=C(CC(C)(C)C)C(=O)C(CC(C)(C)C)=C2)C=C(CC(C)(C)C)C1=O | 0 |
N=C(NC(=N)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)Nc1ccc(Br)cc1 | 0 |
CCCCC(CC)CCC(CCC(CC)CCCC)S(=O)(=O)O | 0 |
O=P(Oc1ccccc1)(Oc1ccccc1)N1CCOCC1 | 0 |
O=C(O)CCSC(=S)NCCNC(=S)SCCC(=O)O | 0 |
CC1CN2COC(=S)SSSSC(=S)OCN3CC(C)N(COC(=S)SSSSC(=S)OCN1CC2C)CC3C | 0 |
NC(=O)NCOC(=S)SSSC(=S)OCNC(N)=O | 0 |
CC1CNC(=S)SSC(=S)N1 | 0 |
N=C(NC(O)C(Cl)(Cl)Cl)SCNC(=O)NCSC(=N)NC(O)C(Cl)(Cl)Cl | 0 |
OCCNC(=S)SSC(=S)NCCO | 0 |
CNC(=S)SSC(=S)NCCNC(=S)SSC(=S)NC | 0 |
COC(=S)SSC(=S)NCCNC(=S)SSC(=S)OC | 0 |
CN(C)COC(=S)SC(=O)OCCCl | 0 |
CCC1(CC)COP(=S)(S)OC1 | 0 |
CC(C)N1CSC(=S)NCCNC(=S)SC1 | 0 |
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 | 0 |
CCCC1OC(CCC)C2CCCOC2O1 | 0 |
CCn1c(C)nc2c(N)cccc2c1=O | 0 |
CC1Nc2c(ccc3ncccc23)C(=O)N1Nc1ccccc1 | 0 |
CN1C(=O)CSC1=S | 0 |
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 | 0 |
O=c1oc2ccccc2cc1-c1ccccc1 | 0 |
C=Cc1cc[n+](CCCCCCCCCCCC)cc1 | 0 |
O=c1c2ccccc2oc2ccccc12 | 0 |
O=C(O)C=CCCCCC(=O)O | 0 |
CC1CN2CC(C)OB(O1)OC(C)C2 | 0 |
O=C(c1ccccc1)N1CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1 | 0 |
C[N+]12CC[N+](C)(CC1)CC2 | 0 |
O=C(O)CCCCCCCCCCCCCCC(=O)O | 0 |
O=CCC(O)C(O)C(O)CO | 0 |
O=[N+]([O-])O | 0 |
S=C(SSSC(=S)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 | 0 |
CNC(=S)SSSC(=S)NC | 0 |
CNC(=S)SSSSC(=S)NC | 0 |
CN(C)C(=S)SSSC(=S)N(C)C | 0 |
CN(C)C(=S)SSSSC(=S)N(C)C | 0 |
CCOC(=O)SC1=NC(C)=CC(C)(C)S1 | 0 |
CCCCNC(=S)SSSC(=S)NCCCC | 0 |
CCCCNC(=S)SSSSC(=S)NCCCC | 0 |
S=C1NC2(CCCCC2)C2=C(CCCC2)S1 | 0 |
S=C(NC1CCCCC1)SSSC(=S)NC1CCCCC1 | 0 |
S=C(NC1CCCCC1)SSSSC(=S)NC1CCCCC1 | 0 |
CCOC(=O)OC(=S)N(C1CCCCC1)C1CCCCC1 | 0 |
Cc1ccc(C(C)C)c(OP(=S)(S)Oc2cc(C)ccc2C(C)C)c1 | 0 |
S=C(SSSSC(=S)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 | 0 |
Cc1ccc2nc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4O)cc3)sc2c1S(=O)(=O)O | 0 |
CC(=O)SC1CC(=O)C=C2CCC3C4CCC(=O)OC4(C)CCC3C21C | 0 |
C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C | 1 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 | 0 |
O=[As](O)(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4cc([As](=O)(O)O)c(O)cc4O)cc3)cc2)c(O)cc1O | 0 |
OCC(O)C1O[Sb](O)(O)(O)OC1C(O)CO | 0 |
COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12 | 0 |
CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O | 0 |
O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O | 0 |
COc1ccccc1C=Cc1ccc2ccccc2n1 | 0 |
COc1ccccc1C=Cc1ccnc2ccccc12 | 0 |
CN(C)c1ccc(C=C(C#N)c2ccccc2)cc1 | 0 |
COc1ccc(C(C#N)=Cc2ccc(N(C)C)cc2)cc1 | 0 |
CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O | 0 |
O=C(O)c1c2c(nc3ccccc13)CCC2 | 0 |
CC(=O)C(SSC(C(C)=O)C(C)=O)C(C)=O | 0 |
O=C(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl | 0 |
O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 | 0 |
c1ccc2c(c1)Sc1ccccc1C2=C1c2ccccc2Sc2ccccc21 | 0 |
c1ccc2c(c1)c1ccccc1n2-n1c2ccccc2c2ccccc21 | 0 |
c1ccc2c(c1)C1=Nc3c4ccccc4c4n3[Cu-3]35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15 | 0 |
Cc1ncc2c(c1O)COC2=O | 0 |
O=Cc1c(O)nc2ccccc2c1O | 0 |
CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-] | 0 |
c1ccc2c3c(ccc2c1)O[Fe-4]12(Oc4ccc5ccccc5c4N=[O+]1)(Oc1ccc4ccccc4c1N=[O+]2)[O+]=N3 | 1 |
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3n(-c3ccccc3)c2c1 | 0 |
O=C(Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1 | 0 |
CCCCCCC(CC)(C(=O)O)C(=O)O | 0 |
c1csc([As](O[As](c2cccs2)c2cccs2)c2cccs2)c1 | 0 |
CN1CCCCCCC1CO | 0 |
CCCCOC(=O)CCC(Nc1nc(Cl)nc(Cl)n1)C(=O)OCCCC | 0 |
O=C1NC(=O)C(CCCCO)N1 | 0 |
COC(=O)C(CCC(=O)O)N1C(=O)c2ccccc2C1=O | 0 |
[N-]=[N+]=C(S(=O)(=O)O)S(=O)(=O)O | 0 |
NC(S(=O)(=O)O)S(=O)(=O)O | 0 |
Oc1nc2ccccc2c(O)c1-c1ccccc1 | 0 |
CCCCCNC(=O)C(O)C(O)C(=O)NCCCCC | 0 |
O=C1NC(=O)C2(CCCCC2)N1 | 0 |
Cc1ccc(C(=O)O)c(O)c1 | 0 |
CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3CC | 0 |
C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4n1[Fe-2]31n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2 | 0 |
OCC1OC2NC(=S)OC2C(O)C1O | 0 |
COc1cc(C2CC(=O)c3ccccc3O2)ccc1O | 0 |
OCCN1CSC(=S)NCCNC(=S)SC1 | 0 |
S=C(NCCNC(=S)SSC(=S)NNc1ccccc1)SSC(=S)NNc1ccccc1 | 0 |
S=C(NNc1ccccc1)SSSC(=S)NNc1ccccc1 | 0 |
CN(C)C(=S)SSC(=S)SSC(=S)N(C)C | 0 |
O=S1c2ccccc2Sc2ccccc21 | 1 |
Subsets and Splits