smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)NN | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)N=[N+]=[N-] | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(Cl)cc2)C1=O | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2C=Cc2ccccc2)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(C(=O)O)cc2)C1=O | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C1=O | CI | 0 |
CC1=NN2C(c3ccc(Cl)cc3)=CSC2=NC(C)(C)C1 | CI | 0 |
CC1=NN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=NC(C)(C)C1 | CI | 0 |
CC1=NN2C(c3ccc(C)cc3)=CSC2=NC(C)(C)C1 | CI | 0 |
COc1ccc(C2=CSC3=NC(C)(C)CC(C)=NN23)cc1 | CI | 0 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | CA | 1 |
C=CCOc1cc(NC(=S)c2sccc2C)ccc1Cl | CA | 1 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C=NOC(C)C)c1 | CA | 1 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1 | CA | 1 |
O=C(C=Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC | CI | 0 |
O=C(C=Cc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCSCCCCCCCCCCSCCOc3ccc(C=CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCSCCCCCCCCCCSCCOc3ccc(C=CC(=O)c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC | CI | 0 |
COc1cc(C(=O)C=Cc2ccc(OCCSCCCCCCCCCCSCCOc3ccc(C=CC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC | CI | 0 |
CCCCOC1CC2(c3ccc(OC)cc3)C(=O)c3ccccc3N2O1 | CI | 0 |
CC(=O)OC1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | CI | 0 |
COC(=O)C1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | CI | 0 |
CC(=O)C1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | CI | 0 |
COc1cccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)c1 | CI | 0 |
COc1ccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)cc1 | CI | 0 |
COc1ccc2[nH]c3c4c(c5cc(C(C)(C)C)ccc5c3c2c1)C(=O)N(c1ccccc1)C4=O | CI | 0 |
COc1ccc(N2C(=O)c3c(c4[nH]c5ccc(OC)cc5c4c4ccc(C(C)(C)C)cc34)C2=O)cc1 | CI | 0 |
Nc1ccc2c(SCc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(SCc3ccccc3)c2c1 | CI | 0 |
O=[N+]([O-])c1ccc(CSc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(SCc3ccc([N+](=O)[O-])cc3)c2c1 | CI | 0 |
N#CC(C(=O)c1ccccc1)=C1Nc2ccccc2N1 | CI | 0 |
COc1ccc(C(=O)C=C2Nc3ccccc3N2C)cc1 | CI | 0 |
CN1C(=CC(=O)c2ccccc2)Nc2ccccc21 | CI | 0 |
CN1C(=CC(=O)c2ccc(Cl)cc2)Nc2ccccc21 | CI | 0 |
COc1ccc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2C2=NCCCN2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCCN2)cc1 | CI | 0 |
COc1ccc(-c2onc(-c3c(C)cc(C)cc3C)c2C2=NCCCN2)cc1 | CI | 0 |
Cc1cc(C)c(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCCN2)c(C)c1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)ccc(Cl)c34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)ccc(Cl)c34)cc2)n1 | CI | 0 |
Nc1c2ccccc2nc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cccc12 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(N)c4ccccc4nc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc23)cc1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)Cc1ccc(F)cc1)OC(=O)Cc1ccc(F)cc1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)C(OC(C)=O)c1ccccc1)OC(=O)C(OC(C)=O)c1ccccc1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)C(OC)c1ccccc1)OC(=O)C(OC)c1ccccc1 | CI | 0 |
CC[Sn](CC)(OC(=O)C(OC(C)=O)c1ccccc1)OC(=O)C(OC(C)=O)c1ccccc1 | CI | 0 |
O=P(Nc1ccccc1)(Oc1ccccc1)N(CCCl)CCCl | CI | 0 |
O=P(Nc1ccc(Cl)cc1)(Oc1ccccc1)N(CCCl)CCCl | CI | 0 |
O=P(Nc1cccc(Cl)c1)(Oc1ccccc1)N(CCCl)CCCl | CI | 0 |
Cc1ccc(NP(=O)(Oc2ccccc2)N(CCCl)CCCl)cc1 | CI | 0 |
CCOC(=O)C1Nc2ccc(Cl)cc2C2OCCC12 | CI | 0 |
CCOC(=O)C1Nc2ccc([N+](=O)[O-])cc2C2OCCC12 | CI | 0 |
CCOC(=O)C1Nc2ccccc2C2OCCC12 | CI | 0 |
CCOC(=O)C1Nc2c(cccc2[N+](=O)[O-])C2OCCC12 | CI | 0 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2OC)c2ccccc2o1 | CI | 0 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2Cl)c2ccccc2o1 | CM | 1 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccc(C)cc2)c2ccccc2o1 | CI | 0 |
NNC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2Cl)c2ccccc2o1 | CI | 0 |
O=c1c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 | CI | 0 |
Cc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 | CI | 0 |
O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 | CI | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NNC(=O)c1ccncc1)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | CI | 0 |
O=C(Nc1cc(Cl)cc(Cl)c1)C(Cc1nc2ccccc2nc1O)=NNC(=O)c1ccncc1 | CI | 0 |
N#Cc1ccccc1NC(=O)C(=NNC(=O)c1ccncc1)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | CI | 0 |
COC(=O)C(C(=NNC(=O)c1ccncc1)C(=O)Nc1ccccc1OC)c1nc2ccc(Cl)cc2nc1O | CI | 0 |
CC(CC(=O)Nc1ccc(Cl)cc1)=NNC(=O)C[n+]1ccccc1.[Cl-] | CI | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)C[n+]1ccccc1.[Cl-] | CI | 0 |
CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)=NNC(=O)C[n+]1ccccc1.[Cl-] | CI | 0 |
CC(=NNC(=O)C[n+]1ccccc1)C(CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C.[Cl-] | CI | 0 |
COc1ccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
O=[N+]([O-])c1cccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2cccc([N+](=O)[O-])c2)c1 | CI | 0 |
COc1cc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(O)c(OC)c2)ccc1O | CI | 0 |
Cc1ccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccccc3)C(Br)(c3ccccc3)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccccc3)C(O)(c3ccccc3)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccccc3)C(O)(c3ccc(C)cc3)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccccc3)C(Br)(c3ccc(C)cc3)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | CI | 0 |
O=C(NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1)c1ccncc1 | CI | 0 |
CC(O)c1ccc(C(O)C(=NNC(=O)c2ccncc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | CI | 0 |
O=C(NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1 | CI | 0 |
O=C(NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1Cl)c1ccncc1 | CI | 0 |
CNN=C(Cc1occc(=O)c1O)C(=O)Nc1ccccc1C | CI | 0 |
CNN=C(Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1 | CI | 0 |
CC(C)(C)NN=C(Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
COC(=O)NN=C(Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CNN=C(CC(=O)c1sc(NNC(C)=O)nc1C)C(=O)Nc1ccc(OC)cc1OC | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(CC(=O)c1sc(C(N)=S)nc1C)=NN | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=NN)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=NN)C(=O)Nc1cccc(Cl)c1C | CI | 0 |
CC1CC(=O)C(CC(=O)O)C1C(C(=O)C(=O)Nc1c(C#N)cccc1[N+](=O)[O-])[N+](=O)[O-] | CI | 0 |
Cc1ccc(NC(=O)C(=O)C(C2C(C)CC(=O)C2CC(=O)O)[N+](=O)[O-])cc1 | CI | 0 |
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