smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 | 0 |
O=C(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc([N+](=O)[O-])cs1 | 0 |
CC1=C(c2cc(C(=O)Nc3cc(C)ccc3C)nc(N)n2)Sc2ccccc2N1 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)CO | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C1C(=N)NN(c2ccccc2)C1=O | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1nccs1 | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c2ccc(OC)cc2)cc1 | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C(C#N)c1ccc(Cl)cc1 | 0 |
Cc1ccccc1NC(=O)c1nc(S)nc(N)c1-c1ccccc1C | 0 |
O=C(CO)CC(=O)C(=O)Nc1nc([N+](=O)[O-])cs1 | 0 |
Cc1ccc(C)c(NC(=O)C(=O)CC(=O)c2cccc3ccccc23)c1 | 0 |
O=C(CC(=O)c1cccc2ccccc12)C(=O)Nc1nccs1 | 0 |
O=C(CCC(=O)Nc1ccc(Cl)cc1)CC(=O)c1ccc2ccccc2c1 | 0 |
CCCCN(CCCC)C(=O)C(=O)CC(=O)C=Cc1ccccc1 | 0 |
O=C1CCCCCCCCCCC1Sc1ccccc1 | 0 |
COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 | 0 |
Cc1cc(C)c([O-])c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1 | 0 |
Cc1ccc2c3c(c(C)nc2c1)C(=O)c1ccccc1-3 | 0 |
O=C1Nc2ccccc2C2=NCCN12 | 0 |
O=C1N=C2Sc3ccc4ccccc4c3N2C1=O | 0 |
CCOC(=O)c1cnc2sc3ccc4ccccc4c3n2c1=O | 0 |
N=c1nc2sc3ccccc3c(=O)n2[nH]1 | 0 |
O=c1nc2sc3ccccc3c(=O)n2[nH]1 | 0 |
O=c1cnn2c(n1)sc1ccc3ccccc3c12 | 0 |
Cc1nn2c(nc1=O)sc1ccc3ccccc3c12 | 0 |
O=c1nc2sc3ccc4ccccc4c3n2nc1-c1ccccc1 | 0 |
CCOC(=O)c1nn2c(nc1=O)sc1ccc3ccccc3c12 | 0 |
COC(=O)Cc1nn2c(nc1=O)sc1ccc3ccccc3c12 | 0 |
O=C(O)CCc1nn2c(nc1=O)sc1ccc3ccccc3c12 | 0 |
O=c1c2ccccc2sc2nc(CCl)nn12 | 0 |
COc1ccc2cc1-c1cc(ccc1O)CC1NCCc3cc4c(cc31)Oc1c(c(OC)c(OC)c3c1C(C2)N(C)CC3)O4 | 0 |
O=c1c2cc(Cl)ccc2sc2cccc(Cl)c12 | 0 |
CC(=O)NC1(C)CCC2CC1C(C)=NC2(C)C | 0 |
Cc1ccc([Hg-]2[S+]=C(NNc3ccccc3)[SH+]2)cc1 | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CCCC1=O | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CC(O)CC1=O | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CCCC1=O | 0 |
O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CC(O)CC1=O | 0 |
CCCCCCCCCCCC(=O)c1c(O)cccc1O | 0 |
O=C(CCCCCCCCCCc1ccccc1)c1c(O)cccc1O | 0 |
CCCCCCCCCC1CC(=O)OC2=C1C(=O)CCC2 | 0 |
CCCCCCCCCCCc1noc2c1C(=O)CCC2 | 0 |
CCCCCCCCCC1CC(=O)Oc2cccc(O)c21 | 0 |
Cc1noc2c1C(=O)CCC2 | 0 |
Oc1ccccc1-c1cnnc(-c2ccccc2O)c1 | 0 |
CCc1noc2ccccc12 | 0 |
C[Si](C)(c1ccccc1)C1CC(=O)CC(=O)C1 | 0 |
CCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | 0 |
CCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | 0 |
CCCCCCCCCC(=O)CC(=O)c1ccc(O)cc1O | 0 |
CCCCCCCCCc1cc(=O)c2c(O)cccc2o1 | 0 |
CCCCCCCCCCCc1cc(=O)c2c(O)cccc2o1 | 0 |
CCCCCCCCCc1cc(=O)c2ccc(O)cc2o1 | 0 |
CCCCCCCCCC1CC(=O)c2c(O)cccc2O1 | 0 |
CCCCCCCCCC1CC(=O)OC23CCCC(=O)C12O3 | 0 |
CC(=O)n1nnc2ccc([N+](=O)[O-])cc21 | 0 |
Cc1ccc(SCC(=O)C2=C(O)CCCC2=O)cc1 | 0 |
Cc1noc2cccc(OCc3ccccc3)c12 | 0 |
CC(=O)ON=C(C)c1ccccc1O | 0 |
CCCCCCCCCC(=O)Oc1cccc2onc(C)c12 | 0 |
CCCCCCCCCc1cc(=O)c2ccc(OCc3ccccc3)cc2o1 | 0 |
COc1cc(O)c(C(=O)CC(C)=O)c(OC)c1 | 0 |
O=C(CC(=O)c1ccccc1O)c1ccccc1 | 0 |
Cc1nc2ccccc2[s+]c1-c1cnc(NC#N)nc1C(=O)Nc1cccc(Cl)c1 | 0 |
Cc1ccc(NC(=O)CCCC(=O)CC(=O)c2ccc(Br)cc2)cc1 | 0 |
CCc1cccc(NC(=O)c2cc(C=Cc3ccccc3)nc(S)n2)c1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(Cl)c1)c1ccccc1 | 0 |
CCCc1nc(NC#N)nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1C | 0 |
CCCCC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(C)C | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1ccccc1NC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1 | 0 |
N#CCC(=O)NN=C(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CN(c2ccccc2)NC1=N | 0 |
O=C(CCC(CC(=O)c1ccc(Br)cc1)=NO)Nc1ccc(Cl)c(Cl)c1 | 0 |
N#CC(C(=NNC(=O)C(=O)NN)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
NNC(=O)C(=O)NN=C(CCCC(=O)Nc1ccc(Cl)cc1)CC(=O)c1ccc(F)cc1 | 0 |
CCc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1Cl | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(N)=O | 0 |
NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1cccc(Cl)c1 | 0 |
Cc1ccccc1C(C#N)C(=NNC(N)=S)C(=O)Nc1c(C)cccc1C | 0 |
N#CC(C(=NNC(=O)C(=O)NN)C(=O)Nc1nc([N+](=O)[O-])cs1)c1ccc(Cl)cc1 | 1 |
Cc1ccc(NC(=O)CCCC(CC(=O)c2ccc(Br)cc2)=NNC(=O)CC#N)cc1 | 0 |
NC(=S)NN=C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncc([N+](=O)[O-])s1 | 0 |
CCCCCCC(=O)CC(=NNC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
COc1ccc(C(=NNC(=O)C(N)=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cccc32)cc1 | 0 |
O=C(CCCC(CC(=O)c1ccc(Br)cc1)=NO)Nc1ccccc1 | 0 |
N#CC(C(=O)C(N)=O)c1ccccc1Cl | 0 |
Cc1cccc(C)c1NC(=O)CCCC(CC(=O)c1ccc(F)cc1)=NNC(=O)C(=O)NN | 0 |
COc1ccc(C(=NNC(=O)NN)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | 0 |
CC(C)=CC(=O)CC(=NNC(N)=S)C(=O)Nc1ccc(Cl)cc1 | 0 |
COc1ccc(C(=O)CC(=NNC(N)=S)C(=O)Nc2ccccc2)cc1 | 0 |
CCCCN(CCCC)C(=O)C(CC(=O)c1cccc2ccccc12)=NNC(=O)c1cc2ccccc2cc1O | 0 |
Cc1cc(C)cc(NC(=O)CCC(=O)C2CCCC2=NNC(=O)C(=O)NN)c1 | 0 |
NNC(=O)C(=O)NN=C1CCC(=O)CC1C(=O)CCC(=O)Nc1ccc(Cl)cc1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
CC(CC(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)=NNC(=O)CC#N | 0 |
N#CC(C(CCC(=O)Nc1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O)c1ccccc1 | 0 |
CCC(=NO)C(C)C(=O)CCC(=O)Nc1ccc(Cl)cc1 | 0 |
CC(C(=O)c1ccc(Cl)cc1)C(=NNC(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C1CCCC1=NNC(=O)C(=O)NN | 0 |
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