smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(Nc2cn(COCc3ccccc3)c(=O)[nH]c2=O)cc1 | CI | 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)cc1Nc1ccc(Br)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | CI | 0 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2C(=O)O)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 | CI | 0 |
O=S(=O)(c1ccccc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
O=S(=O)(c1ccc(Br)cc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
Cc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1 | CI | 0 |
C=C(C)C1(O[Si](C)(C)C)CCCCC1CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
C=C(C)C1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
C=CC1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
CC(C)(C)[Si](C)(C)OCC#CC1(O)CCCCC1CC(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
Cc1cn(C2CC(CCN(O)CC3OC(n4cc(C)c(=O)[nH]c4=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CCN(O)CC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
O=c1ccn(C2OC(CN(O)CCC3C(CO)OC(n4ccc(=O)[nH]c4=O)C3O)C(O)C2O)c(=O)[nH]1 | CI | 0 |
Cc1cn(C2CC(O)C(CN(O)CCC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O | CI | 0 |
c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccccc4)o3)o2)cc1 | CI | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4)o3)o2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc([N+](=O)[O-])cc4)o3)o2)cc1 | CI | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4Cl)o3)o2)c(Cl)c1 | CI | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccc(N)cc2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccc(N)cc2)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccccc2N)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccccc2N)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2ccccc2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2ccccc2)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)n2ccnc2Oc2cccc(Cl)c2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)n2ccnc2Oc2cccc(Cl)c2)cc1Cl | CI | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccccc2)n2c1CCC2 | CI | 0 |
Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1 | CI | 0 |
COc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1 | CI | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 | CI | 0 |
OC(c1ccccc1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
OC(c1ccc(F)cc1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
OC(c1ccc(C(F)(F)F)cc1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
N#Cc1ccc(C(O)C(F)(F)c2nc3ccccc3o2)cc1 | CI | 0 |
COc1ncc(C#CC(=O)c2ccccc2)c(OC)n1 | CI | 0 |
COc1ccc(C(=O)C#Cc2cnc(OC)nc2OC)cc1 | CI | 0 |
COc1cccc(C(=O)C#Cc2cnc(OC)nc2OC)c1 | CI | 0 |
COc1ncc(C#CC(=O)c2ccccc2OC)c(OC)n1 | CI | 0 |
Nc1ncnc2c1ncn2C1COC(CO)C1CO | CI | 0 |
COC(OC)C1OCC(n2cnc3c(N)ncnc32)C1O | CI | 0 |
COC(OC)C1OCC(O)C1n1cnc2c(N)ncnc21 | CI | 0 |
OCC1OCC(n2cnc3c(O)ncnc32)C1O | CI | 0 |
Nc1ncnc2ccc(Sc3ccc4ncnc(N)c4c3)cc12 | CI | 0 |
Nc1nc(N)c2cc(Sc3ccc4nc(N)nc(N)c4c3)ccc2n1 | CI | 0 |
Sc1nc(S)c2cc(Sc3ccc4nc(S)nc(S)c4c3)ccc2n1 | CI | 0 |
Nc1nc(O)c2cc(Sc3ccc4nc(N)nc(O)c4c3)ccc2n1 | CI | 0 |
COc1ccc(C=CC(=O)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 | CI | 0 |
COc1ccc(C=CC(=O)c2nc3ccccc3n2C)cc1 | CI | 0 |
Cn1c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc2ccccc21 | CI | 0 |
CN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | CI | 0 |
COCCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | CI | 0 |
CN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1OS(=O)(=O)C(F)(F)F | CI | 0 |
C[Si](C)(C)CCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | CI | 0 |
CCOC(=O)C1=C(C#N)S(=O)(=O)c2c(oc(C)c2C)N1 | CI | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=CN2 | CI | 0 |
CC1=C(C#N)S(=O)(=O)c2c(oc(C)c2C)N1 | CI | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=C(N(C)C)N2 | CI | 0 |
Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
Cc1c(NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
CSC1=C(C(=O)Nc2ccccc2)C(=N)NC1=O | CI | 0 |
CSC1=C(C(=O)Nc2ccc(Cl)cc2)C(=N)NC1=O | CI | 0 |
CSC1=C(C(=O)Nc2ccc(C)cc2)C(=N)NC1=O | CI | 0 |
COc1ccc(NC(=O)C2=C(SC)C(=O)NC2=N)cc1 | CI | 0 |
N#Cc1c(O)n(-c2ccccc2)c(=O)c2c(=N)[nH][nH]c12 | CI | 0 |
Cc1ccc(-n2c(O)c(C#N)c3[nH][nH]c(=N)c3c2=O)cc1 | CM | 1 |
CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2c(=N)[nH][nH]c12 | CM | 1 |
Cc1ccc(-n2c(N)c(C#N)c3[nH][nH]c(=N)c3c2=O)cc1 | CI | 0 |
Fc1ccccc1C=[N+]1N=C(c2ccncc2)[OH+][Ni-2]12[OH+]C(c1ccncc1)=N[N+]2=Cc1ccccc1F | CI | 0 |
Fc1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(F)c2)c1 | CI | 0 |
FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1 | CI | 0 |
FC(F)(F)c1ccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2ccc(C(F)(F)F)cc2)cc1 | CI | 0 |
Fc1ccccc1C=[N+]1N=C(c2ccncc2)[OH+][Cu-3]12[OH+]C(c1ccncc1)=N[N+]2=Cc1ccccc1F | CI | 0 |
Fc1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(F)c2)c1 | CI | 0 |
FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1 | CI | 0 |
COc1ccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2ccc(OC)c(F)c2)cc1F | CI | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(Cl)cc2)nc2ccccc2c1=O | CI | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2ccccc2c1=O | CI | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O | CI | 0 |
CCn1c(SCC(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O | CI | 0 |
FC(F)(Sc1ncccn1)c1nc2ccccc2o1 | CA | 1 |
c1cnc(SCc2nc3ccccc3o2)nc1 | CM | 1 |
Cc1cc(C)nc(SC(F)(F)c2nc3ccccc3o2)n1 | CA | 1 |
Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1 | CA | 1 |
COc1cc(C=C2CCC(C)C3=C2N=c2sc(=Cc4ccc(Cl)cc4)c(=O)n2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)n1c(sc(=Cc3ccc(Cl)cc3)c1=O)=N2 | CI | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)n1c(sc(=Cc3cccc(Br)c3)c1=O)=N2 | CI | 0 |
COc1ccc(C=C2CCC(C)C3=C2N=c2sc(=Cc4cccc(Br)c4)c(=O)n2C3c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1cc(C=C2CCC(C)C3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)NC(=S)N2 | CI | 0 |
COc1ccc(C=C2CCC(C)C3=C2NC(=S)NC3c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
CC1CCC(=Cc2ccc(N(C)C)cc2)C2=C1C(c1ccc(N(C)C)cc1)NC(=S)N2 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)-c1ccccc1CC3 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)-c1ccccc1CC3 | CI | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2CC4)cc1 | CI | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2CC4)cc1 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCCCC3 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCCCC3 | CI | 0 |
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