smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c1 | CI | 0 |
COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1 | CI | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1Cl | CI | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1Cl | CI | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(Cl)c1 | CI | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1 | CI | 0 |
CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1 | CI | 0 |
Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C)c1 | CI | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1O | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cccc(O)c1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccccc1C1C(Cl)C(=O)N1NC(=O)Cc1ccccc1 | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc(O)cc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1Cl | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc1OC | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)ccc1O | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc(Br)c1O | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)cc(Br)c1O | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)ccc1O | CI | 0 |
O=c1ccc2nc3cc(Br)ccc3sc-2c1 | CI | 0 |
O=c1ccc2nc3cc(Cl)ccc3sc-2c1 | CI | 0 |
O=c1c(Br)cc2nc3ccccc3sc-2c1Br | CI | 0 |
O=c1c(Cl)cc2nc3ccccc3sc-2c1Cl | CI | 0 |
Cc1ccc2nc3c(Cl)cc(=O)cc-3sc2c1 | CI | 0 |
Cc1cc(=O)cc2sc3cc(Cl)ccc3nc1-2 | CI | 0 |
Cc1c2nc3ccccc3sc-2cc(=O)c1C | CI | 0 |
Cc1cc(=O)cc2sc3c(C)cccc3nc1-2 | CI | 0 |
Cc1ccc2nc3c(C)cc(=O)cc-3sc2c1 | CI | 0 |
Cc1ccc2sc3cc(=O)cc(C)c-3nc2c1 | CI | 0 |
Cc1ccc2nc3cc(C)c(=O)cc-3sc2c1 | CI | 0 |
Cc1ccc(C)c2sc3cc(=O)ccc-3nc12 | CI | 0 |
Cc1ccc2nc3c(Cl)c(C)c(=O)cc-3sc2c1 | CI | 0 |
Cc1ccc2nc3c(C)c(Cl)c(=O)cc-3sc2c1 | CI | 0 |
CC(C)=CCCC(C)c1c2nc3ccccc3sc-2c(C)c(=O)c1O | CI | 0 |
CN(C)c1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=C(C(=Cc1ccc(F)cc1)c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccccc1C=C(C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccc(Br)cc1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1cccc(Cl)c1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccccc1Cl)c1ccccc1)c1ccccc1 | CI | 0 |
N#Cc1cccc(C=C(C(=O)c2ccccc2)c2ccccc2)c1 | CI | 0 |
O=C(C(=Cc1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccc(O)cc1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C(=Cc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 | CI | 0 |
N#Cc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cc1cc(C)c(C(=O)C(=Cc2ccccc2)c2ccccc2)c(C)c1 | CI | 0 |
CCC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CC(C)CCC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CC(C)CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
CCCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
CC(C)C1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CCCCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
COc1cccc(N2C(=O)C3CC(C)c4c([nH]c5ccccc45)C3C2=O)c1 | CI | 0 |
COc1ccc(N2C(=O)C3CC(C)c4c([nH]c5ccccc45)C3C2=O)cc1 | CI | 0 |
CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccc(Br)cc3c21 | CI | 0 |
COc1ccc2[nH]c3c(c2c1)C(C)CC1C(=O)N(c2ccccc2)C(=O)C31 | CI | 0 |
COc1cccc(N2C(=O)C3CC(CC(C)(C)C)c4c([nH]c5ccccc45)C3C2=O)c1 | CI | 0 |
CCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21 | CI | 0 |
CCCCC1c2c([nH]c3ccccc23)C2C(=O)N(c3ccc(OC)cc3)C(=O)C2C1CCC | CI | 0 |
NC(=S)NN=C1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1C(=O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)C1=NN | CI | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=NO | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)C1=NN | CI | 0 |
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)C2=NNC(N)=O)cc1C | CI | 0 |
Cc1ccccc1NC(=O)C1C(=O)N(c2ccccc2C)C(=O)C1=NN | CI | 0 |
NC(=O)C(=O)NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NN)cc1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)C1=NNC(N)=S | CI | 0 |
NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)C1=NNC(N)=S | CI | 0 |
Cc1ccccc1NC(=O)C1C(=O)N(c2ccccc2C)C(=O)C1=NNC(N)=O | CI | 0 |
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)cc3)C(=O)C2=NNC(N)=S)cc1 | CI | 0 |
COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C2=NNC(N)=O)cc1 | CI | 0 |
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)C2=NO)cc1C | CI | 0 |
O=C1CCc2c(Cl)sc(Cl)c21 | CI | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(=O)C1O | CI | 0 |
Cl.NC1CC(=O)c2c(Br)sc(Br)c21 | CI | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c1csc2Br | CI | 0 |
Cl.NC1CC(=O)c2c(Cl)sc(Cl)c21 | CI | 0 |
Cl.NC1c2c(Cl)sc(Cl)c2C(=O)C1O | CI | 0 |
O=C1c2c(Br)sc(Br)c2C(NC(=O)C(F)(F)F)C1Br | CI | 0 |
O=C1c2c(Br)sc(Br)c2C(NC(=O)C(F)(F)F)C1O | CI | 0 |
Cl.NC1c2c(I)sc(I)c2C(=O)C1O | CI | 0 |
Cl.NC1c2c(csc2Br)C(=O)C1O | CI | 0 |
Cl.NC1c2c(Br)sc(Br)c2C(=O)C1Br | CI | 0 |
Cl.NC1CC(=O)c2c(I)sc(I)c21 | CI | 0 |
Cl.NC1CC(=O)c2csc(Br)c21 | CI | 0 |
Cc1sc(C)c2c1C(=O)CC2N.Cl | CI | 0 |
O=C1CC(O)c2c(Cl)sc(Cl)c21 | CI | 0 |
CN(CCC#N)C1=CCCC1 | CI | 0 |
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