smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)ccc1C | CI | 0 |
O=C1[OH+][Co-4]23(NCC[N+]2(CCCl)CCCl)([OH+]1)[OH+]C(=O)[OH+]3.[K+] | CI | 0 |
CC[N+]1(CC)CCN[Co-4]123([OH+]C(=O)[OH+]2)[OH+]C(=O)[OH+]3.[K+] | CI | 0 |
Clc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | CI | 0 |
COc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | CI | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=Nc1ccc(cc1)-c1ccc(cc1)N=C2 | CI | 0 |
C1=Nc2ccc(cc2)-c2ccc(cc2)N=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | CI | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=Nc1ccc(cc1)N=C2 | CI | 0 |
C1=Nc2ccc(cc2)N=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | CI | 0 |
COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCNCCN=C2 | CI | 0 |
C1=NCCNCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | CI | 0 |
S=C1Cc2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2-c2ccccc2N1 | CI | 0 |
S=C1Cc2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)nc2-c2ccccc2N1 | CI | 0 |
CCC1(CC)C(=O)NN(C(=O)c2ccccc2)C1=O | CI | 0 |
CCC1(CC)C(=O)NN(C(=O)c2ccc(Cl)cc2)C1=O | CI | 0 |
CCC(=O)N1NC(=O)C(CC)(CC)C1=O | CI | 0 |
CCC(=O)N1C(=O)C(CC)(CC)C(=O)N1C(=O)CC | CI | 0 |
O=C1CCCC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
O=C1CCCC(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2C1C(=O)O | CI | 0 |
CC1(C)Oc2ccc3c(=O)cc(-c4ccc(F)cc4)oc3c2C1C(=O)O | CI | 0 |
c1ccc(-c2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]n2)cc1 | CI | 0 |
Clc1ccc(-c2cc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)[nH]n2)cc1 | CI | 0 |
CC(=O)N1C(=O)C(=CC(=O)c2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
CC(=O)N1C(=O)C(=CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 | CI | 0 |
O=C(NN=C(c1ccccc1)c1ccccc1)C(O)=CC(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C(=O)C=C(O)C(=O)NN=C(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Clc1cc2ncn(C3CCCO3)c2cc1Cl | CI | 0 |
Cc1cc2ncn(C3CCCO3)c2cc1C | CI | 0 |
Clc1ccc(CNc2nc(Cl)c3nc[nH]c3n2)cc1Cl | CI | 0 |
Oc1nc(NCc2ccc(Cl)cc2)nc2[nH]cnc12 | CI | 0 |
CC(C)(C)OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCC(CN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 | CI | 0 |
O=C(O)CCCCCNC(=O)CCC(CN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 | CI | 0 |
C=C(C)C1CCC2=CC(OC2=O)C(C(=C)C)c2cc(C(=O)O)c(o2)C1 | CI | 0 |
C=C(C)C1Cc2oc(cc2C(=O)OC)C(C(=C)C)C2C=C(C(=O)O2)C(O)C1O | CI | 0 |
CCOC(=O)C1=C(N)Oc2cc(O)cc(O)c2C1c1ccccc1 | CI | 0 |
N#CC1=C(N)Oc2cc(O)cc(O)c2C1c1ccccc1 | CI | 0 |
O=C(CCc1ccc(O)cc1)NCCc1cccc(OCc2ccccc2)c1 | CI | 0 |
O=C(CCc1cccc(O)c1)NCCc1cccc(OCc2ccccc2)c1 | CI | 0 |
Cc1ccccc1-n1c(=O)c2ncn(C3CCCO3)c2n(-c2ccccc2C)c1=S | CI | 0 |
O=c1c2ncn(C3CCCO3)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
OCCO[P+]1(OCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1.[Cl-] | CI | 0 |
OCCOCCO[P+]1(OCCOCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1.[Cl-] | CI | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3ccccc3)O2)C1(C#N)C#N | CI | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3cccc([N+](=O)[O-])c3)O2)C1(C#N)C#N | CI | 0 |
N#CC1=C(N)OC(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N | CI | 0 |
N#CC1=C(N)OC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N | CI | 0 |
N#Cc1c(C#N)c(-c2ccco2)n(-c2ccccc2)c1N | CI | 0 |
COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2ccco2)cc1 | CI | 0 |
CCC(C#N)N(Cc1ccc(CN(C(=O)c2ccccc2)C(C#N)CC)cc1)C(=O)c1ccccc1 | CI | 0 |
CCCN(C(=O)c1ccccc1)C(C#N)c1ccc(C(C#N)N(CCC)C(=O)c2ccccc2)cc1 | CI | 0 |
N#CC(c1ccccc1)N(CCc1ccccc1)C(=O)Oc1ccccc1 | CI | 0 |
CC(C#N)(c1ccccc1)N(CCc1ccccc1)C(=O)Oc1ccccc1 | CI | 0 |
N#CC(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccccc1 | CI | 0 |
CCC(C#N)(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccccc1 | CI | 0 |
N#CC(Nc1ccccc1)c1ccc(C(C#N)Nc2ccccc2)cc1 | CI | 0 |
CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccc(C(Nc2ccc(C(=O)O)cc2)P(=O)(OCC)OCC)cc1 | CI | 0 |
N#CC(NCCc1ccccc1)c1ccc(OCCCCCCCCCCOc2ccc(C(C#N)NCCc3ccccc3)cc2)cc1 | CI | 0 |
CC(=O)N(CCc1ccccc1)C(C#N)c1ccc(OCCCCCCCCCCOc2ccc(C(C#N)N(CCc3ccccc3)C(C)=O)cc2)cc1 | CI | 0 |
CC1=CC(=O)N(n2c(C)n[nH]c2=O)C1=O | CI | 0 |
CCCc1n[nH]c(=O)n1N1C(=O)C=CC1=O | CI | 0 |
O=C1C2CCCCC2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
O=C1C2CCCCC2C(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=C1C2CC=CCC2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
O=C1C2CC=CCC2C(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(C(=O)C=Cc6ccc(O)cc6)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(C(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12 | CI | 0 |
Cc1nc2c(O)nc3ccc(Cl)cc3c2o1 | CI | 0 |
Cc1nc2c(O)nc3ccccc3c2o1 | CI | 0 |
Oc1nc2ccccc2c2oc(-c3ccccc3)nc12 | CI | 0 |
Oc1nc2ccc(Cl)cc2c2oc(-c3ccccc3)nc12 | CI | 0 |
O=C1C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 | CI | 0 |
O=C1C(=CNc2ccccc2Cl)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 | CI | 0 |
O=C(Nc1ccccc1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | CI | 0 |
Cc1ccc(NC(=O)c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)cc1 | CI | 0 |
O=C1C=CC(=O)C(CNc2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2)=C1 | CI | 0 |
O=C1C=CC(=O)C(CNc2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2)=C1Br | CI | 0 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(=O)CCCCCCC)CC1O | CI | 0 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(C)=O)CC1O | CI | 0 |
Nc1ncnc2oc(-c3cccs3)nc12 | CI | 0 |
CCc1nc(N)c2nc(-c3cccs3)oc2n1 | CI | 0 |
O=C(C=Cc1ccc(C=CC(=O)c2ccc(O)cc2)cc1)c1ccc(O)cc1 | CI | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(C=CC(=O)c3cc(CN(C)C)c(O)c(CN(C)C)c3)cc2)cc(CN(C)C)c1O.Cl | CI | 0 |
COc1ccccc1CNCc1nc2ccccc2[nH]1.Cl | CI | 0 |
Cl.Oc1ccccc1CNCc1nc2ccccc2[nH]1 | CI | 0 |
Cn1c(=O)c2c(nc(Nc3ccc(Cl)cc3)n3c(=O)n(-c4ccccc4)c(=O)n23)n(C)c1=O | CI | 0 |
CCOc1ccc(-n2c(=O)n3c(Nc4ccc(Cl)cc4)nc4c(c(=O)n(C)c(=O)n4C)n3c2=O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCNCC2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCN(CCO)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(CCO)CC2)cc1 | CI | 0 |
CCN(CC)C1=Nc2ccccc2-n2ccnc2C1 | CI | 0 |
CCN(CC)C1=Nc2ccccc2-n2c(C)cnc2C1 | CI | 0 |
CNc1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1.Cl | CI | 0 |
CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1 | CI | 0 |
O=c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)[nH]1 | CI | 0 |
Cn1c(=O)nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O | CI | 0 |
CCCCc1ccc(Nc2nc(Cl)c3c(ncn3C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)n2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(Nc5ccc(Cl)c(Cl)c5)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(Cl)c3ncn(C4CC(Oc5ccc(C)cc5)C(COc5ccc(C)cc5)O4)c3n2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)nc(Nc5cc(Cl)cc(Cl)c5)nc43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
CC(=O)OCC1OC(n2cnc3nc(Br)nc(O)c32)C(OC(C)=O)C1OC(C)=O | CM | 1 |
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