smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc2c(c1)c1c3c(ccc4ncn2c43)N(CCN(C)C)CCN=1 | CI | 0 |
CCN(CC)CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43 | CI | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccccc1C | CI | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)sc2ccccc21)C(C)=O | CI | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=Cn1c(=S)sc2ccccc21)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccccc1NC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(C)=O | CI | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(C)=O)cc1 | CI | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)Oc1ccc2c(c1)oc1c3ccc(OC(C)=O)cc3n(C)c(=O)c21 | CI | 0 |
CCn1c(=O)c2c3ccc(O)cc3oc2c2ccc(O)cc21 | CI | 0 |
CCn1c(=O)c2c3cc(OC(C)=O)ccc3oc2c2ccc(OC(C)=O)cc21 | CI | 0 |
CCn1c(=O)c2c3cc(O)ccc3oc2c2ccc(O)cc21 | CI | 0 |
O=C1CCC2CCC1C2 | CI | 0 |
CC1(C)C2CCC(=O)C1CC2 | CI | 0 |
CC1(C)C2CCC1C(=O)C(C=O)C2 | CI | 0 |
CC1(C)C2CC(O)C1CCC2=O | CI | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)nc1CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2ccc(Cl)cc2Cl)nc1CC(=O)C(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1CC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | CI | 0 |
CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2cccc(C)c2C)nc1CC(=O)C(=O)Nc1cccc(C)c1C | CI | 0 |
Br.CC1(C)CC(=O)C(=CNc2nc(-c3ccc(Br)cc3)cs2)C(=O)C1 | CI | 0 |
Br.CC1(C)CC(=O)C(=CNc2nc(-c3ccccc3)cs2)C(=O)C1 | CI | 0 |
Cc1sc(NC=C2C(=O)CC(C)(C)CC2=O)nc1-c1ccccc1 | CI | 0 |
CC1(C)CC(=O)C(=CNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1.[Cl-] | CI | 0 |
CCOC(=O)c1sc(NNC2=NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)nc1C | CI | 0 |
COc1cccc(C=C2SC(NNc3nc(C)c(C)s3)=NC2=O)c1O | CI | 0 |
COc1ccccc1C=C1SC(NNc2nc(C)c(C(C)=O)s2)=NC1=O | CI | 0 |
COc1cccc(C=C2SC(NNc3nc(C)c(C(C)=O)s3)=NC2=O)c1O.Cl | CI | 0 |
COc1ccccc1C=C1Sc2scc(CC(=O)Nc3ccccc3)[n+]2C1=O.[Br-] | CI | 0 |
Cc1ccccc1NC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2.[BrH2+] | CI | 0 |
O=C(Cc1csc2[n+]1C(=O)C(=Cc1ccc(Cl)cc1)S2)Nc1ccccc1.[Br-] | CI | 0 |
O=C(Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2)Nc1ccccc1.[Br-] | CI | 0 |
O=C1CN(c2ccccc2)C(=O)CN1NCNN1CC(=O)N(c2ccccc2)CC1=O | CI | 0 |
O=C1CN(c2cccc(Cl)c2)C(=O)CN1NCNN1CC(=O)N(c2cccc(Cl)c2)CC1=O | CI | 0 |
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1NCNN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O | CI | 0 |
O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NCNN1CC(=O)N(c2ccc(Cl)cc2)CC1=O | CI | 0 |
O=C1CN(c2ccccc2)C(=O)CN1CCN1CC(=O)N(c2ccccc2)CC1=O | CI | 0 |
O=C1CN(c2cccc(Cl)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(Cl)c2)CC1=O | CI | 0 |
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O | CI | 0 |
O=C1CN(c2ccc(Cl)cc2)C(=O)CN1CCN1CC(=O)N(c2ccc(Cl)cc2)CC1=O | CI | 0 |
O=NN1C(c2ccccc2)CC(=NO)CC1c1ccccc1 | CI | 0 |
CC1C(=NO)CC(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
CC(C)C1C(=NO)CC(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
CC1C(=NO)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
CCOC(=O)c1c(N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SCC#N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)CSc1c(C(=O)OCC)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(SCCO)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
OCC1OC(n2nc(-c3ccccc3)nc2-c2cnccn2)C(O)C(O)C1O | CI | 0 |
Cc1ccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C(O)C3O)n2)cc1 | CI | 0 |
COc1ccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C(O)C3O)n2)cc1 | CI | 0 |
COc1cccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C(O)C3O)n2)c1 | CI | 0 |
COc1ccc(-c2nc(SC)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1 | CI | 0 |
CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | CI | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | CI | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1 | CI | 0 |
CSCCCNC(=O)c1csc(-c2c[s+]c(CCN)[nH]2)n1.Cl | CI | 0 |
CCCC(=O)Nc1ccc(O)c2c1C1CCCCCC21 | CI | 0 |
CC(C)NC1CCCCC2c3ccccc3C12O | CI | 0 |
CC(C)NC1CCCCC2c3cc(F)ccc3C12O.Cl | CM | 1 |
COC1(OC)CCCCC2c3cccc(OC(C)=O)c3C21OC(C)=O | CM | 1 |
[N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c2ccccc12 | CI | 0 |
[N-]=[N+]=Nc1c(C=O)c(=O)n(-c2ccccc2)c2ccccc12 | CI | 0 |
[N-]=[N+]=Nc1c(Cl)c(=O)n(-c2ccccc2)c2ccccc12 | CI | 0 |
[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 | CI | 0 |
[N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CCC2 | CI | 0 |
[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2 | CI | 0 |
[N-]=[N+]=Nc1c(C=O)c(=O)n2c3c(cccc13)CCC2 | CI | 0 |
CC(=O)c1c(N=[N+]=[N-])c2cccc3c2n(c1=O)CCC3 | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccccc1 | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1cccc(Cl)c1 | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1 | CI | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
Nc1ncnc2c1ncn2CC1OCC(CO)O1 | CI | 0 |
Nc1nc(O)c2ncn(CC3OCC(CO)O3)c2n1 | CI | 0 |
Nc1ncnc2c1ncn2CC1OC(CO)C(CO)O1 | CI | 0 |
Nc1nc(O)c2ncn(CC3OC(CO)C(CO)O3)c2n1 | CI | 0 |
Sc1nc(S)c2nnn(-c3ccccc3)c2n1 | CI | 0 |
COc1ccccc1-n1nnc2c(N)nc(N)nc21 | CI | 0 |
COc1cccc(-n2nnc3c(N)nc(N)nc32)c1 | CI | 0 |
CCOc1ccc(-n2nnc3c(N)nc(N)nc32)cc1 | CI | 0 |
COC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1 | CI | 0 |
COc1cc(OCc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC | CI | 0 |
COc1nc2ccc(COc3ccc(C(=O)O)cc3)cc2nc1OC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC | CI | 0 |
CC(=O)O.O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O | CI | 0 |
CC(=O)O.O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CCO)cc1C2=O | CI | 0 |
CC(=O)O.O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O | CI | 0 |
CC(=O)O.O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CO)cc1C2=O | CI | 0 |
Cl.O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
Cl.O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
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