smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
S=C1N(N=Cc2c3ccccc3cc3ccccc23)C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 | 0 |
O=C(C=Cc1ccccc1)C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
O=c1oc2ccccc2cc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
Oc1ccccc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
Oc1cc(N2CCCC2)ccc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
Oc1ccccc1C=NN1C(=S)N(C23CC4CC(CC(C4)C2)C3)C(=Nc2ccccc2)C1=Nc1ccccc1 | 0 |
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3)C(=S)N2N=C=C2Sc3ccccc3N2C)cc1 | 0 |
c1ccc(N=C2SC(=NNc3ccccc3)SC2=Nc2ccccc2)cc1 | 0 |
Cc1ccc(N=C2SC(=NN(C)C)SC2=Nc2ccc(C)cc2)cc1 | 0 |
CN(C)c1ccc(NN=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)S2)cc1 | 0 |
COc1ccc(N=C2SC(=NN=c3sc4ccccc4n3C)SC2=Nc2ccc(OC)cc2)cc1 | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)c1ccccc1 | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc(Cl)cc1)c1ccccc1 | 0 |
COc1ccc(N=C2[Se]C(=NC(=O)c3ccccc3)N(c3ccc(OC)cc3)C2=Nc2ccc(OC)cc2)cc1 | 0 |
c1ccc(N=c2sc3ccccc3sc2=Nc2ccccc2)cc1 | 0 |
c1ccc(N=c2sc3ccccc3nc2Nc2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(N=c2sc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 | 0 |
O=[N+]([O-])c1ccc2oc(=Nc3ccccc3)c(Nc3ccccc3)nc2c1 | 0 |
O=[N+]([O-])c1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1 | 0 |
Cc1ccc2nc(Nc3ccccc3C)c(Nc3ccccc3C)nc2c1 | 0 |
Cc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3nc2Nc2ccc(C)cc2)cc1 | 0 |
COC(=O)c1sc2nc(Nc3ccccc3)c(=Nc3ccccc3)sc2c1C | 0 |
Cc1ccc(N=c2oc3c(ccc4ccccc43)nc2Nc2ccc(C)cc2)cc1 | 0 |
Br.N=C(N)SCc1ccc(N=C=S)cc1 | 0 |
Br.N=C(NN)SCc1ccc(N=C=S)cc1 | 0 |
Br.CN=C(Nc1cccc(C(F)(F)F)c1)SCc1ccc(N=C=S)cc1 | 0 |
Br.S=C=Nc1ccc(CSc2nc3ccccc3[nH]2)cc1 | 0 |
CCCCCCCCCCCC(=O)Oc1c(Cl)cc(Cl)c(OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(OC(=O)CCCCCCCCCCC)c2Cl)c1Cl | 0 |
O=C(Oc1c(Br)cc(Br)cc1C(=O)Oc1ccccc1)C(=O)Oc1c(Br)cc(Br)cc1C(=O)Oc1ccccc1 | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(F)cc21 | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1c(-c2ccccc2)oc2ccccc2c1=O | 0 |
O=C(O)CN(CC(=O)O)Cc1ccn(-c2cccc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1 | 0 |
CCOC(=O)C=CCCCC(N1CCCC1)n1nnc2ccccc21 | 0 |
C(=Cc1ccccc1)COc1ccccc1C(N1CCOCC1)n1nc2ccccc2n1 | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccccc2)nc2sccn12 | 0 |
Cc1ccc(-c2nc3n(c2C=NNC(=N)N)CCS3)cc1.Cl | 0 |
Cc1cc(CC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)c2ccccc2n1 | 0 |
CC1(C)OCC(C2OC3OC(C)(C)OC3C2c2ccccc2)O1 | 0 |
Cc1cc(C23OC4COC(C)(C)OC4C2OC(C)(C)O3)nc2ccccc12 | 0 |
Cc1cc(C23OC4COC(C)(C)OC4C2OC(C)(C)O3)ncn1 | 0 |
COC(=O)C(C)(C)C1OC(=O)N(S(=O)(=O)c2c(C)cc(C)cc2C)C1C(C)C | 0 |
CC(=O)Oc1ccc(C2(c3ccc(F)cc3)OC(=O)c3ccccc32)c(C)c1 | 0 |
O=C(NC(CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 | 0 |
Cn1c2c(c3ccccc31)CCN1C(=O)CN(C(=O)C3CCCCC3)CC21 | 0 |
C=CC1(c2ccc(OC)cc2)OCCCO1 | 0 |
C=CC1(c2ccc(Br)cc2)OCCCO1 | 0 |
C=CC1(c2ccc(-c3ccccc3)cc2)OCCO1 | 0 |
C=CC1(c2ccc(Cl)c(Cl)c2)OCCO1 | 0 |
C=CC1(c2ccc3ccccc3c2)OCC(CC)O1 | 0 |
C=CC1(c2ccc3ccccc3c2)OCC(CC)(CC)CO1 | 0 |
COC(=O)C(=CNc1cccc(C)n1)S(=O)(=O)c1ccc(C)cc1 | 0 |
CCOC=C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1 | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=S | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=S | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccc(C)cc2)c1=S | 0 |
CSc1nc2c(=O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2s1 | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(CC)c1=S | 0 |
CCn1c(=O)c2nc(SC)sc2n(-c2ccc(C)cc2)c1=O | 0 |
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O | 0 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CC2 | 0 |
CCOC(=O)c1c(N)sc2c1C(C)(C(=O)OCC)CC2 | 0 |
CCOC(=O)C1(C)CCc2sc(N)c(C#N)c21 | 1 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CCC2 | 0 |
CCOC(=O)C1CCCc2sc(N)c(C#N)c21 | 0 |
CCOC(=O)C1(C)CCCc2sc(N)c(C#N)c21 | 0 |
CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CCCC2 | 0 |
CCOC(=O)C1CCCCc2sc(N)c(C#N)c21 | 0 |
CN(C)CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21.Cl | 0 |
O=C(NN=CC(F)(F)F)c1ccncc1 | 0 |
O=C(NN=C(c1ccccc1)C(F)(F)F)c1ccncc1 | 0 |
CC(=NNC(=O)c1ccncc1)C(F)(F)F | 0 |
COC(=NN1CC1C(F)(F)F)c1ccncc1 | 0 |
COC(=NN=C(c1ccccc1)C(F)(F)F)c1ccncc1 | 0 |
COC(=NN=C(C)C(F)(F)F)c1ccncc1 | 0 |
CC1SC(c2ccc(Cl)cc2Cl)N(NC(=O)c2ccncc2)C1=O | 0 |
COc1cc(C(=O)Nc2c3ccccc3nc3ccccc23)cc(OC)c1OC | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(Cc3cc(OC)c(OC)c(OC)c3)Cc3cc(OC)c(OC)c(OC)c3)c2c1 | 0 |
COc1cc(CN(C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc(OC)c1OC | 0 |
CC(=O)OC1CCC2C3CCc4cc(O)c(I)cc4C3CCC12C | 0 |
CC12CCC3c4cc(I)c(O)cc4CCC3C1CCC2O | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)NCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
O=[N+]([O-])c1ccc(N=Cc2ccc(O)cc2)cc1 | 0 |
O=[N+]([O-])c1cccc(N=Cc2ccc(O)cc2)c1 | 0 |
O=[N+]([O-])c1cccc(N=Cc2ccc(Cl)cc2)c1 | 0 |
CC(=Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1 | 0 |
CC(=O)c1cccc(C(C)=O)c1N=Cc1ccccc1 | 0 |
CC(=O)c1cccc(C(C)=O)c1N=Cc1ccc(O)cc1 | 0 |
CC(=O)c1cccc(C(C)=O)c1N=Cc1ccc(Cl)cc1 | 0 |
O=[N+]([O-])c1ccc(N=Cc2ccc(Cl)cc2)cc1 | 0 |
O=[N+]([O-])c1ccc(N=Cc2ccccc2O)cc1 | 0 |
O=[N+]([O-])c1cccc(N=Cc2ccccc2O)c1 | 0 |
O=[N+]([O-])c1ccccc1N=Cc1ccccc1O | 0 |
COc1ccc2c(c1)C(=O)C(=Cc1ccccc1)C2 | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1)C2 | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C2 | 0 |
COc1cc(C=CC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
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