smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=NNC(N)=O)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
COc1ccc(C(O)C(=NN)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc3c(c2)OCO3)=NNC(=O)c2ccncc2)s1 | 0 |
COc1cc(C=CC(=NNC(N)=S)c2sc(NNC(C)=O)nc2C)ccc1O | 0 |
COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(N)=O)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NN)s1 | 0 |
COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(=O)C[N+](C)(C)C)cc1.[Cl-] | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc3c(c2)OCO3)=NNc2ccccc2)s1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccccc2O)=NNC(=N)N)s1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2cccc([N+](=O)[O-])c2)=NNC(=S)NN)s1 | 0 |
COc1cc(C=CC(=NNS(=O)(=O)c2ccc(C)cc2)c2sc(NNC(C)=O)nc2C)ccc1O | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccccc2O)=NNC(=O)c2ccncc2)s1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(NC(C)=O)cc2)=NNS(=O)(=O)c2ccc(C)cc2)s1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NNC(N)=S)s1 | 0 |
O=C1Oc2ccccc2C1CC(=NNc1ccccc1)c1ccccc1O | 0 |
C[N+](C)(C)CC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccccc1O.[Cl-] | 0 |
CCn1cc[n+]([Pt-2]([I-])([I-])[n+]2ccn(CC)c2)c1 | 0 |
CCOC(=O)CN=c1nc(SC)sc2c(C(=O)OCC)nc(Sc3ccccc3)n12 | 0 |
Cc1ccc2c(c1)C1(OC(=O)c3ccccc31)c1ccc(F)cc1O2 | 0 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(N)=O | 0 |
COc1cc2c(cc1OC)C(O)C(Br)C(C)(C)O2 | 0 |
COC(=O)CC12CC(CC(=O)O1)N(C(=O)Nc1ccccc1)O2 | 0 |
CCOC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
CCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
CCOC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br | 0 |
COC1(C)C(=O)NC(=O)N(C2C=CC(CO)O2)C1O | 1 |
O=C1c2c(nc3ccccc3c2-c2ccccc2)CN1Nc1ccccc1 | 0 |
CCOC(=O)c1c(NNc2ccccc2)nc2ccccc2c1-c1ccccc1 | 0 |
CCOC(=O)c1c(C=NNc2ccccc2)nc2ccccc2c1-c1ccccc1 | 0 |
O=c1c2c(-c3ccccc3)c3ccccc3nc2cnn1-c1ccccc1 | 0 |
Cc1c2cc(Cl)ccc2n2c(=O)c3ccccc3[nH]c(=O)c12 | 0 |
Cc1c2n(c3ccccc13)CC1CON(C)C21 | 0 |
O=C(O)c1cc2ccc(Cl)cc2c(O)c1C1=CCCCC1 | 0 |
Cc1cc(C)n2c(-c3ccccc3)c(C)cc2n1 | 0 |
Cl.N=C1NNC(=O)c2nnc3c(C(=O)O)cnn3c2S1 | 0 |
Cc1nn2c3c(nnc2c1C#N)C(=O)NNC(=N)S3.Cl | 0 |
Cn1c(N)c(-c2c3ccccc3nc3ccccc23)c(=O)n(C)c1=O | 0 |
C[c-]1c(C=NNS(=O)(=O)c2ccccc2)no[n+]1=O | 0 |
Cc1no[n+]([O-])c1C=NNS(=O)(=O)c1ccccc1 | 0 |
O=C(NCc1ccc2ccc3cccnc3c2n1)c1ccc[n+](Cc2ccccc2)c1.[Br-] | 0 |
CC12CCC(C(N3CCOCC3)C1=NOCCN1CCCC1)C2(C)C | 0 |
CCOC(=O)N1Cc2ccoc2C1 | 0 |
COc1c(O)c2c(c(O)c1C(C)C)C(=O)C(O)=C1C(C)(C)CCCC12C | 0 |
Cn1c2cc(O)cc(O)c2c(=O)c2c([N+](=O)[O-])cccc21 | 0 |
COc1cc(OC)c2c(=O)c3c([N+](=O)[O-])cccc3n(C)c2c1 | 0 |
CCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCC | 0 |
CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCN)C(=O)CCCCCCCC=CCCCCCCCC | 0 |
CCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC | 0 |
Cl.Cn1c2c3ccccc3nc-2cc2ccccc21 | 0 |
c1ccc2nc3c(cc2c1)[nH]c1ccccc13 | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)C(O)C4OC43C12C | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)CC2C)CC1 | 0 |
CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 | 0 |
CC1CC(=O)Nc2ccc(Cl)cc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3cc(Cl)ccc3NC(=O)CC2C)CC1 | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1CC(C)C(=O)Nc2ccccc21 | 1 |
CC1CN(C(=O)CN2CCC(CCCCN(C)C)CC2)c2ccccc2NC1=O | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2CC(C)C(=O)Nc3ccccc32)CC1 | 0 |
COC1(OC)C(=CC=O)C(=O)C(Cl)=C1N(C)C | 0 |
CC(C)=CC(C(O)c1ccccc1)S(=O)(=O)c1nccn1C | 0 |
COC(=O)c1sc(=O)n(-c2ccccc2)c1SCc1ccccc1 | 0 |
COc1ccc(CCN(C)C2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC.Cl | 0 |
COc1ccc(CCN2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC.Cl | 0 |
COc1ccc(CCN(C)CCCC2(C#N)c3ccccc3-c3ccccc32)cc1OC | 0 |
COc1ccc(CCNCCCC2c3ccccc3-c3ccccc32)cc1OC | 0 |
O=C1CCCC2=C(N1)C(=O)C=CC2=O | 0 |
Cc1cnc2c(c1)C(=O)C1=C(OC(C)(C)CC1O)C2=O | 0 |
CC(C)=CCc1c(O)cc(O)c2c1OC(c1cc3c(cc1O)OC(c1ccc(O)cc1)C3c1cc(O)cc(O)c1)CC2=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)OC1=O | 0 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccc(C)cc2)c2ccccc2o1 | 0 |
NNC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2Cl)c2ccccc2o1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1 | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(C)cc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)C1=O | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1 | 0 |
CCOC(=O)C(N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O | 0 |
COC(=O)c1ccccc1N=Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 | 0 |
COc1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 | 0 |
N#CCCN(c1ccc(C=Nc2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1 | 0 |
N#CCCN(c1ccc(C=Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 | 0 |
Cc1ccccc1N=Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 | 0 |
N#CCCN(c1ccc(C=Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 | 0 |
N#CCCN(c1ccc(C=Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 | 0 |
CCOc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(C)c2)c1-c1ccccc1 | 0 |
CCOc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(Cl)c2)c1-c1ccccc1 | 0 |
CCOc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3cccc(C)c3)c2-c2ccccc2)cc1 | 0 |
CCOc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccccc3Cl)c2-c2ccccc2)cc1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1 | 0 |
Cc1ccccc1NC(=O)CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 | 0 |
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
O=C(c1ccncc1)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 | 0 |
O=C(c1ccncc1)n1nc(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1 | 0 |
Cc1cc2occ(C)c(=O)c2c2c1OC(C)(C)S2 | 0 |
Cc1cc2oc(-c3ccccc3)c(C)c(=O)c2c2c1OC(C)(C)S2 | 0 |
O=C1COc2cc3c(cc2N1)SCCC(=O)N3 | 0 |
O=C1COc2cc3c(cc2N1)SCC(=O)N3 | 0 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[Cu].[NaH] | 1 |
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