SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
Cc1[nH][nH]c(=N)c1C#N | 0 |
Oc1ncnc2sc(Nc3ccccc3)nc12 | 0 |
O=C(O)CS(=O)(=O)O | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
Oc1ccc(C=Cc2cnccn2)cc1 | 0 |
Oc1cccc(C=Cc2ccncc2)c1 | 0 |
Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N | 0 |
O=c1cc(Cl)c(Cl)nn1-c1ccccc1 | 0 |
O=c1cc(Cl)c(=O)n(-c2ccccc2)[nH]1 | 0 |
O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl | 0 |
Nc1cc(=O)n(-c2ccccc2)nc1Cl | 0 |
O=CNc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 | 0 |
c1ccc(N2CCN(c3ccccn3)CC2)nc1 | 0 |
O=C(O)CCCCCCCCC(=O)O | 0 |
O=C(O)CCCCCCCC(=O)O | 0 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | 0 |
Cc1ccc2ccc(=O)oc2c1 | 0 |
CC(=O)C1=C(C)C2=Cc3c(C(C)=O)c(C)c4n3[Fe-3]35(Cl)n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25 | 1 |
S=C1NCCNC(=S)SS1 | 0 |
CCCC1OP(N)(=O)OCC1CC | 0 |
CC(O)CSP(=S)(Oc1ccccc1)Oc1ccccc1 | 0 |
CN(C)COC(=S)SSSC(=S)OCN(C)C | 0 |
C[N+]1(C)COC(=S)S[Fe-4]123(SC(=S)OC[N+]2(C)C)SC(=S)OC[N+]3(C)C | 0 |
CCC1(CC)COP(=O)(Oc2ccccc2)OC1 | 0 |
O=c1ccc2ccc(O)cc2o1 | 0 |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 0 |
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 | 0 |
CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | 0 |
c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1 | 0 |
CC1(C)c2ccccc2-c2nc3ccccc3cc2C1N1CCOCC1 | 0 |
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(OC)cc2)c2ccccc2)cc1 | 0 |
CCCCc1ccc(C(=O)O)nc1 | 0 |
C[N+](C)(C)CCCC#CC[N+]1(C)CCOCC1 | 0 |
C[N+]1(CCCC(O)CC[N+]2(C)CCCC2)CCCC1 | 0 |
CC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
COC1CNC(NC(=O)CCC(=O)O)=[O+][Hg-2]2(C1)[O+]=C1c3c(ncn32)N(C)C(=O)N1C | 0 |
COC1CNC(N)=[O+][Hg-](Cl)C1 | 0 |
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCCN1C3 | 0 |
CC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21 | 0 |
c1ccc(Nc2cc(Nc3ccccc3)cc(Nc3ccccc3)c2)cc1 | 0 |
CC1CC2OC(=O)C3(C)C2C(OC3(C)O)C2(C)C(=O)C=CC12 | 0 |
CCCC(C(=O)OCCN1CCCC12CCCCC2)C1CCCC1 | 0 |
Clc1ccc2c(c1)N(CCCN1CCCC13CCCCC3)c1ccccc1S2 | 0 |
CN1OC2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | 0 |
C1CCC2(CC1)CCCN2 | 0 |
COC(=O)C1C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=CC(C)(O)C(O)C(C)C1O | 0 |
C[Hg]NC(=N)NC#N | 0 |
Oc1nc(O)c2nc(O)nc(O)c2n1 | 0 |
COC(=O)CCC1=C(C)C2=[N+]3C1=Cc1c(CCC(=O)OC)c(C)c4n1[Ni-2]31n3c(c(C)c(C(C)=O)c3=CC3=[N+]1C(=C4)C(C(C)=O)=C3C)=C2 | 0 |
Cc1cc(=O)oc2ccccc12 | 0 |
O=S(=O)(O)Nc1cnc(O)nc1O | 0 |
Oc1nnnc2ccccc12 | 0 |
Sc1nnnc2ccccc12 | 0 |
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 | 0 |
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O | 0 |
Cc1ccc(S(=O)(=O)OC(c2ccccc2)c2ccccc2)cc1 | 0 |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O | 0 |
CCCCOCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12 | 0 |
O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O | 0 |
CCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 | 0 |
N=C(N)Nc1ccc(N)cc1 | 0 |
N=C(N)NC(CSSCC(NC(=N)N)C(=O)O)C(=O)O | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Cc1ccc(NC(=S)Nc2ccc(C)cn2)nc1 | 0 |
Cc1ccnc(NC(=S)Nc2cc(C)ccn2)c1 | 0 |
Cc1cccc(NC(=S)Nc2cccc(C)n2)n1 | 0 |
Cc1cccnc1NC(=S)Nc1ncccc1C | 0 |
N=C(N)Nc1ccccc1SSc1ccccc1NC(=N)N.O=S(=O)(O)O | 1 |
N=C(N)NC(=N)Nc1cccc(S(=O)(=O)c2cccc(NC(=N)NC(=N)N)c2)c1 | 0 |
N=C(N)NC(=N)Nc1ccc(Sc2ccc(NC(=N)NC(=N)N)cc2)cc1 | 0 |
c1ccc(-c2cc(N3CCOCC3)c3ccccc3[o+]2)cc1 | 0 |
C[N+](C)(C)CCCC#CC[N+]1(C)CCc2ccccc2C1 | 0 |
C[N+](C)(C)CCC#CC[N+]1(C)CCCC1 | 0 |
c1ccc(CNc2nnc(NCc3ccccc3)c3c2ncn3Cc2ccccc2)cc1 | 0 |
S=C1NCCNC(=S)SSC(=S)SS1 | 0 |
CCCCOC(=S)SSC(=S)NCCNC(=S)SSC(=S)OCCCC | 0 |
CC(C)OC(=S)SSC(=S)NCCNC(=S)SSC(=S)OC(C)C | 0 |
COC(=S)SSC(=S)NCCN(CCNC(=S)SSC(=S)OC)C(=S)SSC(=S)OC | 1 |
CCOS(=O)(=O)O.CC[N+]1(C)CSC(=S)N(C)C1 | 0 |
NC1CCCCCCC1 | 0 |
CC(=O)Oc1c(Br)cc(-c2oc(-c3cc(Br)c(OC(C)=O)c(Br)c3)c3ccccc23)cc1Br | 0 |
COc1cc2c(cc1Oc1c(Oc3c(O)c(OC)cc4c3C(CC(C)C)N(C)CC4)c(OC)cc3c1C(CC(C)C)N(C)CC3)C(CC(C)C)N(C)CC2 | 0 |
Cc1ccc(S(=O)(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=C1O[Cu-3]2(OC(=O)c3cccc[n+]32)[n+]2ccccc21 | 0 |
CN1CCCC(C#N)(c2ccccc2)CC1 | 0 |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl | 0 |
COc1cccc(C2(C#N)CCN(C)CC2)c1 | 0 |
COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1 | 0 |
CCOC(=O)C1(c2ccc(O)c(O)c2)CCN(C)CC1 | 0 |
COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC | 0 |
CN1CCC2(CC1)OC(c1ccccc1)C(c1ccccc1)O2 | 0 |
CCN1CCC2(CC1)OC(c1ccccc1)C(c1ccccc1)O2 | 0 |
CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)C(=O)OCC | 0 |
Cn1[nH]c(=O)ccc1=O | 0 |
O=c1ccc(=O)n(-c2ccc(Br)cc2)[nH]1 | 0 |
Cc1cc(Cl)c(=O)n(-c2ccccc2)n1 | 0 |
O=c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOC(=O)c1cnc2ccc(C)cn2c1=O | 0 |
Subsets and Splits