smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=CC1(C)CCC2C(C)(CCC(Br)C2(C)C)O1 | 0 |
CC1(C)CCCC2(C)c3occc3CCC12 | 0 |
CC1CCC2(O)C(CCCC2(C)C)C1(C)CCc1ccoc1 | 0 |
C=C1CCC(C)(c2ccc(CO)cc2)C1C | 0 |
CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 | 0 |
Br.CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1 | 0 |
CCc1cccc(C(C)C)c1C1C(=O)C(=O)N(c2nc3ccccc3s2)C(=O)C1=O | 0 |
CC(C)=CC(=O)Cc1nc2cc(C)c(C)cc2nc1O | 0 |
CC(C)=CC(=O)c1c(C(=O)O)nc2ccccc2[n+]1[O-] | 0 |
Cc1[nH]c2ccccc2c1C(=O)CC1(O)C(=O)Nc2ccccc21 | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(Cl)cc1 | 0 |
Cc1cc(=O)n(-c2ccccc2)c(=O)o1 | 0 |
N#CC(C(=O)C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 | 0 |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccncc1 | 0 |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(Cl)c(Cl)c1 | 0 |
CC(C(=O)c1ccccc1)C1(O)C(=O)Nc2ccccc21 | 0 |
Cc1ccc2nc(O)c(C(C#N)c3ccccc3)nc2c1 | 0 |
N#CC(C(=O)C(=O)C(C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 | 0 |
N#CC(C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 | 0 |
N#CNc1nc(N)c(-c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 | 0 |
CC1=C(c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nc(NC#N)n2)Sc2ccccc2N1 | 0 |
CCCCCCc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nc(N)n1 | 0 |
Cc1ccccc1-c1c(N)nc(NC#N)nc1C(=O)Nc1ccccc1 | 0 |
CC1=C(c2cc(C(=O)Nc3cccc(Cl)c3)nc(NC#N)n2)Sc2ccccc2N1 | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccccc1 | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(C(F)(F)F)c1 | 0 |
Cc1cccc(N2C(=O)C(Cl)=C(Cl)C2=O)c1 | 0 |
Cc1c(Cl)cccc1N1C(=O)C(Cl)=C(Cl)C1=O | 0 |
CCOC(=O)C1=C(C)Nc2ccccc2S1 | 0 |
Cc1c(Cl)cccc1NC(=O)C(Cl)=C(Cl)C(=O)O | 0 |
Cc1nc2ccccc2c(=O)n1N=C(N=Nc1cc(Cl)ccc1Cl)c1ccc(N(C)C)cc1 | 0 |
Cc1ncc2c(n1)CCC1=C2OS(=O)(=O)CC1N(C)C | 0 |
COc1cc(OC)c(C(=O)CC(=O)c2cc(OC)c(OC)c(OC)c2OC)cc1OC | 0 |
Cc1ccc(N2C(=O)C(Cl)=C(Cl)C2=O)cc1 | 0 |
O=C(O)C(Cl)=C(Cl)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccc(Cl)c(Cl)c1Cl | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)c(Cl)c1Cl | 0 |
Cc1ccc(NC(=O)C(Cl)=C(Cl)C(=O)O)cc1 | 0 |
Cc1cc(Cl)ccc1NC(=O)C(Cl)=C(Cl)C(=O)O | 0 |
Cc1cccc(C)c1NC(=O)C(Cl)=C(Cl)C(=O)O | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1cccc(Cl)c1 | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccccc1Cl | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)Nc1cc(Cl)ccc1Cl | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1 | 0 |
N#CCc1ccc(C(C#N)C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=NNC(N)=S)cc1 | 0 |
Cc1ccc(-c2c(N)nc(NC#N)nc2CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 | 0 |
O=C(CCc1cc(-c2ccccc2)[nH]n1)Nc1ccccc1[N+](=O)[O-] | 0 |
COC(=O)NN=C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)C(C#N)c1ccc(CC#N)cc1 | 0 |
CCCC(=O)C(CC)C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
N#CC(C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1c(O)ccc2ccccc12)c1nc2ccccc2s1 | 0 |
COc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(=O)NN)cc1 | 0 |
CCCc1nn(C)c(CCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1CC | 0 |
Cc1ccc(C)c(NC(=O)CCC(=NNC(=O)C(=O)NN)C(C)C(=O)c2ccc(O)cc2)c1 | 0 |
CCC(CC(=O)CCC(=O)Nc1ccc(C)c(C)c1)=NNC(=O)C(N)=O | 0 |
COc1cc(-c2n[nH]cc2CCCC(=O)Nc2ccccc2[N+](=O)[O-])ccc1O | 0 |
CC(C)(C)C(CC(=O)CCC(=O)Nc1ccc(Cl)cc1)=NNC(N)=S | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1C1C2CC3CC(C2)CC1C3 | 0 |
O=C1C(Cl)=C(Cl)C(=O)N1c1c(F)c(F)c(F)c(F)c1F | 0 |
O=[N+]([O-])Cc1cnc2nncn2n1 | 0 |
O=C(O)C(Cl)=C(Cl)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
COC(=O)C(=O)C(C#N)c1cccc2ccccc12 | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=N)NN(c3ccccc3)C2=O)cc1C | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 | 0 |
O=C(CC(=O)c1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1 | 0 |
CCCCN(CCCC)C(=O)C(=O)CC(=O)c1ccc(Br)cc1 | 0 |
O=C(CC(=O)c1cccc2ccccc12)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
O=C(CCC(=O)C(C(=O)c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(Cl)cc1 | 0 |
Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C(C(=O)c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)c1n[nH]cc1CCC(=O)Nc1ccc(Cl)cc1Cl | 0 |
Cc1ccc(NC(=O)CCc2cc(C(C)(C)C)nc(NC#N)n2)cc1C | 0 |
NNC(=O)C(=O)NN=C(CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 | 0 |
CCc1cc(CCC(=O)Nc2c(C)cccc2C)nc(NC#N)n1 | 0 |
O=C(CCCC(CC(=O)c1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O)Nc1cccc([N+](=O)[O-])c1 | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccccc2[N+](=O)[O-])cc(NC#N)n1 | 0 |
CCCc1onc(CCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1CC | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)=NNC(N)=S)cc1 | 0 |
O=C(CCc1cc(-c2ccccc2)nc(S)n1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(CC(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2C)=NNC(=O)C(N)=O)ccc1O | 0 |
C[N+](C)(C)CC(=O)NN=C(CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1.[Cl-] | 0 |
O=C(O)c1cc(Cc2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | 0 |
O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O | 1 |
CC(C)N1CCOC(c2ccc(O)c(O)c2)C1.Cl | 0 |
COc1cc(C=Cc2cc(O)cc(C3OC(CO)C(O)C(O)C3O)c2)ccc1O | 0 |
COc1cc(C=Cc2ccc(OC)c(OC)c2)cc(OC)c1 | 0 |
COc1cc(C=Cc2ccc(OC)c(OC)c2)cc(OC2OC(CO)C(O)C(O)C2O)c1 | 0 |
CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC | 0 |
Cl.N=c1ccn(C2OC(C(O)CO)C(O)C2O)c(=O)[nH]1 | 0 |
CC1OC(C2(C)OC(C3(C)OC=CC3=O)CC2=O)CC1=O | 0 |
O=C1CCC(=O)C(C(=O)CCC(=O)Nc2ccc(Cl)cc2)C1 | 0 |
CCCN(CCC)C(=O)C(=O)c1c(N)[nH]n(-c2ccccc2)c1=O | 0 |
Cc1ccc(NC(=O)CCC(=O)C(C#N)c2ccccc2)cc1C | 0 |
CCCCC(C(=O)C(=O)Nc1ccccc1CC)C(=O)C(C)C | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccccc1 | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
CC(=O)CC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
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