smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)N1C(Nc2ccccc2)CCN1c1ccccc1 | 0 |
CC(=O)N1C(Nc2ccccn2)CCN1c1ccccc1 | 0 |
CC(=O)N1C(Nc2nccs2)CCN1c1ccccc1 | 0 |
CC(=O)N1C(OC(C)C)CC(C)N1c1ccccc1 | 0 |
CC(=O)N1C(c2[nH]c3ccccc3c2-c2ccccc2)CCN1c1ccccc1 | 0 |
CC(=O)N1C(c2[nH]c3ccccc3c2Cc2ccccc2)CCN1c1ccccc1 | 0 |
COC1CCON1C(=O)c1ccccc1 | 0 |
O=C(c1ccccc1)N1OCCC1Nc1ccc(Br)cc1 | 0 |
CC1CC(Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 | 0 |
CCOC1CCN(C(=O)c2ccccc2)O1 | 0 |
O=C(c1ccccc1)N1CCC(Nc2nccs2)O1 | 0 |
CCOC1CC(C)N(C(=O)c2ccccc2)O1 | 0 |
COc1ccc(NC2CC(C)N(C(=O)c3ccccc3)O2)cc1 | 0 |
CC(=O)N1C(Nc2cccc3nc(C)ccc23)CCN1c1ccccc1 | 0 |
CC(=O)N1C(Nc2cnc3ccccc3c2)CCN1c1ccccc1 | 0 |
CC(=O)NN(c1ccccc1)C1CCN(c2ccccc2)N1C(C)=O | 0 |
CC(=O)Nc1ccccc1NC1CC(C)N(c2ccccc2)N1C(C)=O | 0 |
CC(=O)N1C(NN(C)C)CCN1c1ccccc1 | 0 |
Cc1cn(C2CSC(CO)CO2)c(=O)[nH]c1=O | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
CC1=C(C(=O)NNC(=O)C[n+]2ccccc2)CC(C(=O)NNC(=O)C[n+]2ccccc2)=C(C)N1.[Cl-] | 0 |
CCCCN(C)C(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCCC)C1 | 0 |
CC1=C(C(=O)NNC(=O)c2ccccc2O)CC(C(=O)NNC(=O)c2ccccc2O)=C(C)N1 | 0 |
CCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCCC)C1 | 0 |
CC1=C(C(=O)NCC(C)O)CC(C(=O)NCC(C)O)=C(C)N1 | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(N)=S)C(=O)Nc2ccc(Cl)c(Cl)c2)nc1CC(=NNC(N)=S)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
Cc1nc(Nc2ccccc2[N+](=O)[O-])sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
CC1=C(C(=O)NNC(=O)C(N)=O)CC(C(=O)NNC(=O)C(N)=O)=C(C)N1 | 0 |
Cc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccccc3Cl)nc2C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | 0 |
Cc1nc(Nc2ccccc2Cl)sc1C(=O)CC(=O)C(=O)Nc1c(Cl)cccc1Cl | 0 |
CCCNC(=NC(=O)c1ccc(Cl)cc1)SC.I | 0 |
COCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCOC)C1 | 0 |
O=C1C=C(Nc2ccc(Br)cc2)c2ccccc2C1=NO | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=NNC(N)=S)C(=O)Nc3cc(Cl)cc(Cl)c3)s2)cc1 | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2Cl)nc1C | 0 |
CC1=C(C(=O)Nc2cccc3c2C(=O)NC3=O)CC(C(=O)Nc2cccc3c2C(=O)NC3=O)=C(C)N1 | 0 |
Cc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc2C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | 0 |
CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2cccc(C)c2C)nc1CC(=O)C(=O)Nc1cccc(C)c1C | 0 |
CCCCCC(=O)NC(=S)Nc1nnn[nH]1 | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)cc1 | 0 |
CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CC)CC)C1 | 0 |
CCOc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)=NNC(N)=S)cc1 | 0 |
Br.CCc1cccc(CC)c1Nc1nc(-c2ccccc2-c2ccccc2)cs1 | 0 |
CC1=C(C(=O)NC2CCCCC2)CC(C(=O)NC2CCCCC2)=C(C)N1 | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(C(C)C)cc3C(C)C)s2)cc1 | 0 |
CC(O)CNC1=CC(=O)C(=O)c2ccccc21 | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(C(F)(F)F)c1.[Cl-] | 0 |
CCOc1ccccc1-c1nc2c(s1)C(=O)c1ccccc1C2=O | 0 |
CCOC(=O)C(=O)N1C(C)=C(C(=O)OCC)CC(C(=O)OCC)=C1C | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3cc(Cl)ccc3Cl)nc21 | 0 |
CCOc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1 | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccccc3C(F)(F)F)nc21 | 0 |
CCc1cccc(CC)c1Nc1nc2c(s1)C(=O)c1ccccc1C2=O | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(Cl)cc3)s2)cc1 | 0 |
CSC(=NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Nc1ccc(Br)cc1.I | 0 |
Br.Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1 | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(N)=S)C(=O)Nc2c(C)cccc2C)nc1CC(=Nc1c(C)cccc1C)NNC(N)=S | 0 |
O=[N+]([O-])c1ccc2nc(S)nc(S)c2c1 | 0 |
CC1(C)CC(=O)C(=CC2CCNC2=S)C(=O)N1 | 1 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[Cl-] | 0 |
CC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccccc1Cl)S2 | 1 |
CC(=O)Nc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1 | 0 |
C=CCn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12.[Cl-] | 0 |
Cn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12.[Br-] | 0 |
CC(=Cc1ccccc1)C=C1NC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | 0 |
COc1cc(C=C2Sc3scc(-c4cccc([N+](=O)[O-])c4)[n+]3C2=O)cc(OC)c1OC.[Cl-] | 0 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccccc1Cl)S2.[ClH2+] | 0 |
COc1ccccc1C=C1SC(NNc2nc(C)c(C(C)=O)s2)=NC1=O | 0 |
CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)S2.[Cl-] | 0 |
Cc1csc2[n+]1C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)S2.[Cl-] | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)CNC1=S | 0 |
COc1ccccc1C=C1Sc2scc(-c3ccc(O)c(O)c3)[n+]2C1=O.[Cl-] | 0 |
CC(=O)c1sc2n(C)c(=O)c3ccccc3[n+]2c1C.[Cl-] | 0 |
C=CCn1c(=O)c2ccccc2[n+]2c(C)c(C(=O)OCC)sc12.[Cl-] | 1 |
Cc1csc2n(C)c(=O)c3ccccc3[n+]12.[Cl-] | 0 |
C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1C | 0 |
CCOc1ccc(NC(=S)NC=C(C(C)=O)C(=O)Nc2ccccc2C)cc1 | 0 |
NC(=O)C(=CNC(=S)c1ccncc1)C(N)=O | 0 |
NC(=O)[N+](=CC(=S)Nc1ccccc1Cl)C(N)=O | 0 |
CCOP(=O)(OCC)C(=CNC(=S)c1ccncc1)C(=O)OC | 1 |
CC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C | 0 |
NC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(N)=O | 0 |
N#CC(=CNC(N)=S)C(N)=O | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C(N)=O)C(N)=O | 0 |
CCOc1ccc(C=C2C(=O)N=C(NC(C)=O)N2C)cc1 | 0 |
CC(=O)NC1=NC(=O)C(=Cc2ccc(C=C3C(=O)N=C(NC(C)=O)N3C)cc2)N1C | 0 |
CCOC(=O)C(=CNC(N)=S)C(=O)c1ccccc1 | 0 |
N#CC(=CNC(=S)c1ccncc1)C(N)=O | 0 |
CCOP(=O)(OCC)C(=CN1C(=O)CC(=O)NC1=S)C(=O)OC | 0 |
CC(=O)C(=CNC(=S)c1cccnc1)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1C | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccccc1C | 0 |
NC(=O)C(=CN1CC(=O)NC1=S)C(N)=O | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OC | 0 |
CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1C | 0 |
N#CC(C#N)=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
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