SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
Oc1nnc(O)c2ncccc12 | 0 |
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1 | 0 |
O=Nc1ccc(O)c2ncccc12 | 0 |
Oc1ccc(Cl)cc1C(c1cc(Cl)ccc1O)C(Cl)(Cl)Cl | 1 |
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | 0 |
c1ccc2c(c1)SC1=[S+][Cu-3]3([S+]=C4Sc5ccccc5N43)N12 | 0 |
Oc1c(Cl)cc(Cl)c2cccnc12 | 0 |
CC(=O)Nc1c2sscc-2n(C)c1=O | 0 |
[O-][N+]1=Cc2ccc[o+]2[Cu-3]12[N+]([O-])=Cc1ccc[o+]12 | 0 |
O=C1O[Cu-3]2(Nc3ccccc31)Nc1ccccc1C(=O)O2 | 0 |
O=C(Oc1cccc2cccnc12)c1ccccc1 | 0 |
CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC | 0 |
C1COCCN1.S=C(S)N1CCOCC1 | 0 |
CC1=NNC(=O)C1 | 0 |
O=c1ccc2cc(Cl)ccc2o1 | 0 |
CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1 | 0 |
CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1 | 0 |
c1cnc2c(c1)ccc1cccnc12 | 0 |
Cc1ccc2ccc3ccc(C)nc3c2n1 | 0 |
O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1 | 0 |
O=C1OC(=O)C2C1C(c1ccccc1)N1C3C(=O)OC(=O)C3C(c3ccccc3)N21 | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 | 0 |
COc1ccc(C=CC(=O)O)cc1OC | 0 |
Cc1ccc(S(=O)(=O)Nc2cccc3c(O)ncnc23)cc1 | 0 |
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O | 0 |
c1ccc(C2=NC3(CCCCC3)N=C2c2ccccc2)cc1 | 0 |
CSc1nc(N)nc(N)n1 | 0 |
Nc1nc(N)nc(-c2ccccc2-c2nc(N)nc(N)n2)n1 | 0 |
C1CN2CN1CN1CCN(C1)C2 | 0 |
N=C(N)Nc1nnn[nH]1 | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl | 0 |
O=C1N(Cl)C2(c3ccccc3)N(Cl)C(=O)N(Cl)C2(c2ccccc2)N1Cl | 0 |
Nc1nc(N)nc(SCCOCCSc2nc(N)nc(N)n2)n1 | 0 |
NNC(=O)c1ccccc1SSc1ccccc1C(=O)NN | 1 |
O=C(NN=Cc1ccc(Cl)cc1Cl)c1ccccc1SSc1ccccc1C(=O)NN=Cc1ccc(Cl)cc1Cl | 1 |
CCCC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CCCC(=O)CC(O)C(CC)C(=O)O1.O=S(=O)(O)O | 0 |
O=c1c2ccccc2oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12 | 0 |
CC12CCC(C(=O)OC1=O)C2(C)C | 0 |
C[Si](C)(CCC(=O)O)O[Si](C)(C)CCC(=O)O | 0 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
COc1ccc(C2c3cc(OC)c(OC)cc3CC3C(=O)OCC32)cc1OC | 0 |
O=S(=O)(O)C(Br)(Br)Br | 0 |
O=C(O)c1ccc(S(=O)(=O)O)o1 | 0 |
S=c1[nH][nH]c(=S)s1 | 1 |
OCC(S)CS | 0 |
O=C(O)C(O)(O)C(O)(O)C(=O)O | 0 |
CC1=[O+][V-]2(=O)([O+]=C(C)C1)[O+]=C(C)CC(C)=[O+]2 | 0 |
CC1=[O+][Zr]234([O+]=C(C)C1)([O+]=C(C)CC(C)=[O+]2)([O+]=C(C)CC(C)=[O+]3)[O+]=C(C)CC(C)=[O+]4 | 0 |
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 | 0 |
N=c1[nH]ncs1 | 0 |
CN1CSC(=S)N(C)C1 | 0 |
CCCCC(CC)COS(=O)(=O)O | 0 |
O=C1CSC(=O)N1c1ccccc1 | 0 |
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1 | 0 |
Oc1ccc(O)c([PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
CN(C)C(=S)SC(=S)N(C)C | 0 |
O=Nc1ccc(N=O)cc1 | 0 |
O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | 0 |
S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1 | 0 |
CC(C)S(=O)(=O)O | 0 |
CCN(CC)C(=S)S | 0 |
O=C1NS(=O)(=O)c2ccccc21 | 0 |
O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21 | 0 |
OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O | 0 |
Oc1ncc(S)c(O)n1 | 0 |
Cc1nc(N)c2cnn(C)c2n1 | 0 |
Cc1n[nH]c2c(N(C)C)ncnc12 | 0 |
Cc1cc(O)cc(C)c1Cl | 0 |
CC(C)=C1C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1 | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)(O)O | 0 |
Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1N | 1 |
O=Nc1ccc2ccccc2c1O | 0 |
c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1 | 0 |
CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 | 0 |
Cc1ccc2nc(-c3ccc(N=NNc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)cc3)sc2c1S(=O)(=O)O | 0 |
O=C(N=Nc1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)NNc1ccccc1 | 0 |
Cc1cc(O)cc(O)c1N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
Nc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12 | 0 |
Nc1ccc2ccccc2c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 1 |
O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35 | 0 |
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | 0 |
CC(C)c1cccc(C(C)C)c1O | 0 |
CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | 0 |
Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 | 0 |
C1CN2CCOB(O1)OCC2 | 0 |
CCO[Si](C)(OCC)OCC | 0 |
CCCCOC(=S)SSC(=S)OCCCC | 0 |
O=c1c2ccccc2c2ccc3c4ccc5c(=O)c6ccccc6c6ccc(c7ccc1c2c73)c4c56 | 0 |
CC[Sn](Cl)(CC)CC | 0 |
Cc1cc(=O)oc2cc(O)cc(O)c12 | 0 |
COC(=O)c1ccccc1SSc1ccccc1C(=O)OC | 0 |
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C | 0 |
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3c(O)cc(S(=O)(=O)O)cc23)cc1S(=O)(=O)O | 0 |
CCCC(C)SP(=S)(SC(C)CCC)SC(C)CCC | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2ccc(OC)cc12.O=P(O)(O)O | 0 |
CCCCCCCCCCCCCCCCCCN(C)C | 0 |
CC1OC(OC2C(COc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OOC(CO)C2O)C(O)C(O)C1O | 0 |
O=Nc1ccc(O)cc1O | 0 |