smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1Cn2c(=S)[nH]c3cccc(c32)NC1=O | 0 |
CC(=NNC(=O)c1ccncc1)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | 0 |
CC(=NNC(N)=S)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | 0 |
COc1cc(C=CC(=NNC(=S)NN)c2sc(NNC(C)=O)nc2C)ccc1O | 0 |
NC(=O)NN=C(CC1C(=O)Oc2ccccc21)c1ccccc1O | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=CC=Cc2ccccc2)s1 | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NNC(N)=O)s1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2nc1O | 0 |
COC(=O)C(C(=NO)C(=O)Nc1cccc(Cl)c1C)c1cnc2ccccc2n1 | 0 |
CCOc1ccc(NC(=O)C(=O)C(C(=NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(C1OC(=O)c2ccccc21)[N+](=O)[O-] | 0 |
COc1ccc(NC(=O)C(=O)Cc2nc3ccc(C(=O)c4ccccc4)cc3nc2O)c([N+](=O)[O-])c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1nc2ccccc2[nH]1 | 0 |
CC(=O)c1ccc(NC(=O)C(CC(=O)C=Cc2ccccc2)=NNC(N)=S)cc1 | 0 |
CCOc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc3S2=O)cc1 | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1ccc(Br)cc1 | 0 |
Cc1cc(Br)cc(C)c1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
O=C(NNC(=O)c1ccncc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C | 0 |
COC(=O)C(=O)C(C(=O)C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
CCOc1ccc2nc(NC(=O)C(=O)C(c3cnc4ccccc4n3)[N+](=O)[O-])sc2c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(C)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COC(=O)C(C(=O)C(=O)NC1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(Br)cc1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
CC(=O)c1cccc(NC(=O)C(=NNC(=S)NN)C2C(=O)Nc3ccccc3S2=O)c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COc1ccc(OC)c(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1 | 0 |
N#Cc1ccccc1NC(=O)C(=O)c1c(O)c2ccccc2oc1=O | 0 |
O=C1C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2C1=O | 0 |
COC(=O)C(=NNC(=S)NN)C(C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
Cc1ccc(NC(=O)C(=NN(C)C)C(C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1 | 0 |
NNC(=S)NN=C(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C1OC(=O)c2ccccc21)[N+](=O)[O-] | 0 |
COc1ccccc1NC(=O)C(=O)C(C#N)CC(C)(C)C=O | 0 |
CCOC(=O)C(=O)C(C(=NN(C)C)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2nc1O | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)C=Cc1ccccc1 | 0 |
O=C(NC1=NC2C=CC([N+](=O)[O-])=CC2S1)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
CCOc1ccccc1NC(=O)C(=NNC(C)(C)C)C1C(=O)Nc2ccccc2S1=O | 0 |
CC(=O)c1cccc(NC(=O)C(=O)c2c(O)c3ccccc3oc2=O)c1 | 0 |
COC(=O)C(C(=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O | 0 |
NC(=O)c1ccccc1NC(=O)C(=O)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C1C(=O)NC(=S)NC1=O | 0 |
Cc1cc(S(=O)(=O)O)c(NC(=O)c2oc3cc(O)ccc3c(=O)c2C)cc1Cl | 0 |
CC(=O)c1cccc(NC(=O)C(=O)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1cccc(O)c1 | 0 |
Cc1ccc(C)c(NC(=O)C(=O)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 | 0 |
CCOc1ccc(NC(=O)C(=NNC(C)(C)C)C2C(=O)Nc3ccccc3S2=O)cc1 | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
CC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)cc1 | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=NN)C(=O)Nc1ccc(Cl)cc1 | 0 |
NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-] | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cccc(O)c1)c1nc2ccccc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O | 0 |
Cc1ccc2nc(NC(=O)C(=O)C3C(=O)NC(=S)NC3=O)sc2c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | 0 |
NNC(=S)NN=C(C(=O)Nc1cccc(O)c1)C1C(=O)NC(=S)NC1=O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
CCOc1ccc(NC(=O)C(=O)Nn2c(=N)[nH][nH]c2=N)cc1 | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1nc(=S)[nH][nH]1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=NN)C(=O)Nc1cccc(Cl)c1C | 0 |
N#Cc1ccccc1NC(=O)C(=NNC(=O)c1ccncc1)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | 0 |
CCOc1ccc(NC(=O)C(=NN)C(C(=O)OC)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
Cc1cc(Cl)ccc1NC(=O)C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)=NNC(=O)c1ccncc1 | 0 |
COc1cccc(OC)c1NC(=O)C(=O)Nn1c(NNC(=O)c2ccncc2)nc2ccccc2c1=O | 0 |
COC(=O)C(C(=NNC(=O)c1ccncc1)C(=O)Nc1ccccc1OC)c1nc2ccc(Cl)cc2nc1O | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O | 0 |
NN=C(C(=O)Nc1ccc(Cl)cc1Cl)C(c1cnc2ccccc2n1)[N+](=O)[O-] | 0 |
COC(=O)C(C(=NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2nc1O | 0 |
COC(=O)C(=NN)C(C(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
Cc1ccc(C)c(NC(=O)C(=NN)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 | 0 |
NNc1nc2ccccc2c(=O)n1NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
NC(=O)NNc1nc2ccccc2c(=O)n1NC(=O)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
CCOc1ccccc1NC(=O)C(=O)C(C(=NN)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(C(=NNC(N)=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(N)(N)S1 | 0 |
CN1CCCC(=O)C1CCC1C(=O)CCCN1C | 0 |
CCN1C(=O)C(=Cc2coc3ccccc3c2=O)SC1=S | 0 |
[N-]=[N+]=C1C(=O)C2CC3CC(C2)CC1C3 | 0 |
[N-]=[N+]=C1C(=O)C2CC3CC1CC2C3 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(Oc2ccccc2)cc1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccc(Oc2ccccc2)c1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(C(F)(F)F)cc1 | 0 |
CCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)P(=O)(OCC)OCC | 0 |
Nc1nc(O)c2ncn(C3C=CC(O)CC3)c2n1 | 0 |
Nc1ncnc2c1ncn2C1C=CC(=O)CC1 | 0 |
Nc1nc(Cl)c2ncn(C3C=CC(O)CC3)c2n1 | 0 |
Cc1cn(C2CC=C(CO)CC2)c(=O)[nH]c1=O | 0 |
COC(=O)C1=CCC(n2cc(C)c(=O)[nH]c2=O)CC1 | 0 |
COC(=O)C1=CCC(n2cnc3c(N)ncnc32)CC1 | 0 |
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