smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(CC(N)C(=O)N2CC(CO)CC(n3ccc(=O)[nH]c3=O)C2)cc1 | 0 |
COc1ccc(CC(N)C(=O)N2CC(CO)CC(n3cnc4c(N(C)C)ncnc43)C2)cc1 | 0 |
COCN(C)c1nc(N(C)C)nc(N(C)C)n1 | 0 |
CCSCN(C)c1nc(N(C)C)nc(N(C)C)n1 | 0 |
COc1ccc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)cc1 | 0 |
CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)n1 | 0 |
Cl.NCCCCC(=O)c1cccnc1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4nc(-c5ccccc5)cs4)CCC32)C1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4nc(C)cs4)CCC32)C1 | 0 |
COc1csc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)n1 | 0 |
CCOc1csc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)n1 | 0 |
CCCOc1csc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)n1 | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3nc(-c4ccccc4)cs3)CCC12 | 0 |
Cc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1 | 0 |
COc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1 | 0 |
CCOc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1 | 0 |
CCCOc1csc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)n1 | 0 |
CC12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CCC2(C)C(c3nc(-c4ccccc4)cs3)CCC12 | 0 |
Cc1csc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)n1 | 0 |
COc1csc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)n1 | 0 |
CCOc1csc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)n1 | 0 |
CCCOc1csc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)n1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4ncc(-c5ccccc5)s4)CCC32)C1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4ncc(C)s4)CCC32)C1 | 0 |
COc1cnc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)s1 | 0 |
CCOc1cnc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)s1 | 0 |
CCCOc1cnc(C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)s1 | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)s3)CCC12 | 0 |
Cc1cnc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)s1 | 0 |
COc1cnc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)s1 | 0 |
CCOc1cnc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)s1 | 0 |
CCCOc1cnc(C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)s1 | 0 |
CC12CCC(OC(=O)CCC(=O)O)CC1=CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)s3)CCC12 | 0 |
Cc1cnc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)s1 | 0 |
COc1cnc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)s1 | 0 |
CCOc1cnc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)s1 | 0 |
CCCOc1cnc(C2CCC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC23C)s1 | 0 |
Nc1ccc(O)c(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
COc1ccc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1OC | 0 |
COc1cc(OC)c(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC | 0 |
COc1cc(C(=O)O[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc(OC)c1OC | 0 |
COc1ccccc1C(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CSc1ncccc1C(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Nc1ccccc1S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc([Sn](Sc2ccccn2)(c2ccccc2)c2ccccc2)cc1 | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)c2cccc3c2N(CCC3)C1=O | 0 |
[N-]=[N+]=Nc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c2ccccc12 | 0 |
CCc1c(N=[N+]=[N-])c2ccccc2oc1=O | 0 |
[N-]=[N+]=Nc1cc(O)nnc1-c1ccccc1 | 0 |
[N-]=[N+]=Nc1cccc(-c2nnc(Cl)cc2O)c1 | 0 |
[N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NN=C(c2ccccc2)C1=O | 0 |
[N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CCC2 | 0 |
[N-]=[N+]=NC1(Cc2ccccc2)C(=O)c2cccc3c2N(CCC3)C1=O | 0 |
[N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c2ccccc12 | 0 |
[N-]=[N+]=Nc1cc(=O)oc2ccccc12 | 0 |
COC(=O)c1nn(-c2ccccc2)c(=O)cc1N=[N+]=[N-] | 0 |
Cn1nc(-c2ccccc2)c(N=[N+]=[N-])cc1=O | 0 |
Cc1cc(=O)oc2c(C)c(OCCCOc3ccc4c(C)cc(=O)oc4c3C)ccc12 | 0 |
Cc1c(OCCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2C)ccc2c(=O)cc(-c3ccccc3)oc12 | 0 |
CCCCCCc1cc2c(C)c(C)c(=O)oc2cc1OCCCOc1cc2oc(=O)c(C)c(C)c2cc1CCCCCC | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCC(O)COc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(c2ccccc2)CC1 | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl | 0 |
CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl | 0 |
CC(C)(Oc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl | 0 |
CC(C)(Oc1ccc(C=CC(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl | 0 |
N#CNC1=NC(Cc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12 | 0 |
N#CNC1=NCCC(=O)N1CCc1c[nH]c2ccccc12 | 1 |
CSC(=NCCc1c[nH]c2ccccc12)NC#N | 0 |
N#CNC(=NCCc1c[nH]c2ccccc12)NCc1ccccc1 | 0 |
N#CNC(=NCCc1c[nH]c2ccccc12)Oc1ccccc1 | 0 |
COC(=O)CC1N=C(NC#N)N(CCc2c[nH]c3ccccc23)C1=O | 0 |
NC(=O)NC1=NC(Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
CC1(C)OC2C(CO)OC(N=C(NC#N)Oc3ccccc3)C2O1 | 0 |
COC(=O)CCCN(C)c1n[nH]c(=N)[nH]1 | 0 |
COC(=O)c1ccccc1NCc1cc(O)ccc1O | 0 |
O=S(=O)(O)c1cc(NN=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(NN=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
CC(O)=[OH+].CO[Rh-4]12(OC)(OC)[OH+]C(C)=[O+][Rh-4]13([OH+]C(C)=O)([O+]=C(C)[OH+]2)[n+]1ccccc1-c1cccc[n+]13 | 1 |
CC(C)=O.FC(F)(F)C1=[O+][Rh+2]234[O+]=C(C(F)(F)F)[OH+][Rh+2]2([O+]=C(C(F)(F)F)[OH+]3)([O+]=C(C(F)(F)F)[OH+]4)[OH+]1 | 0 |
CN(C)CCNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 |
CCN(CC)CCCNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 0 |
CC(C)NCCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | 0 |
CN(C)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | 0 |
CCN(CC)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl | 0 |
CCN(CC)CCCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1 | 0 |
COc1cccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)c1 | 0 |
COc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1 | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc([N+](=O)[O-])cc1 | 0 |
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