smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(C=c2c(=O)[nH]c3nc4ccccc4c(=O)n23)cc1 | CI | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C=c2c(=O)[nH]c3nc4ccccc4c(=O)n23)cc1 | CI | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccc(O)cc1 | CI | 0 |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(Nc3ccnc4ccccc34)ccc(S(=O)(=O)O)c2c1.[NaH] | CI | 0 |
Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc2n1.[NaH] | CI | 0 |
O=S(=O)(O)c1cc(Nc2ccnc3ccccc23)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.[NaH] | CI | 0 |
COc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12.[NaH] | CI | 0 |
COc1cc([N+](=O)[O-])c(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12.[NaH] | CI | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2ccc(Cl)cc2)S1 | CI | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2cccc(Br)c2)S1 | CI | 0 |
COc1ccc(C2C3=C(N=C4SC(C(C)=O)=C(C)N42)c2ccccc2CC3)cc1 | CI | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2ccc(F)cc2)S1 | CI | 0 |
COc1cc(C2C3=C(N=C4SC(C(C)=O)=C(C)N42)c2ccccc2CC3)cc(OC)c1OC | CI | 0 |
O=C1CC2(CCC(O)(c3ccccc3)C(C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 | CI | 0 |
O=C1CC2(CCC(O)(c3ccc(Cl)cc3)C(C(=O)c3ccc(Cl)cc3)C2)C(=O)c2ccccc2N1 | CI | 0 |
COc1ccc(C(=O)C2CC3(CCC2(O)c2ccc(OC)cc2)CC(=O)Nc2ccccc2C3=O)cc1 | CI | 0 |
COc1cc(C(=O)C2CC3(CCC2(O)c2cc(OC)c(OC)c(OC)c2)CC(=O)Nc2ccccc2C3=O)cc(OC)c1OC | CI | 0 |
Cc1ccc(C(=O)C2CC3(CCC2(O)c2ccc(C)cc2)CC(=O)Nc2ccccc2C3=O)cc1 | CI | 0 |
COCn1cnc2c(=O)n(-c3ccc(C)cc3)c(=S)n(-c3ccc(C)cc3)c21 | CI | 0 |
O=c1c2ncn(CCCl)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
O=c1c2ncn(COCCCl)c2n(-c2ccccc2)c(=S)n1-c1ccccc1 | CI | 0 |
Cc1ccccc1-n1c(=O)c2ncn(CCCl)c2n(-c2ccccc2C)c1=S | CI | 0 |
COCn1cnc2c(=O)n(-c3ccc(OC)cc3)c(=S)n(-c3ccc(OC)cc3)c21 | CI | 0 |
CC12CC(C#N)(C#N)C(C#N)(CO1)C(=N)O2 | CI | 0 |
CCC1OC2(C)CC(C#N)(C#N)C1(C#N)C(=N)O2 | CI | 0 |
CC1C2(C)OCC(C#N)(C(=N)O2)C1(C#N)C#N | CI | 0 |
CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N | CI | 0 |
CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2C | CI | 0 |
c1ccc2c(c1)CC1=C(O2)c2ccccc2OC1 | CI | 0 |
COc1ccc2c(c1)OCC1=C2Oc2ccccc2C1 | CI | 0 |
COc1ccc2c(c1)CC1=C(O2)c2ccc(OC)cc2OC1 | CI | 0 |
Brc1ccc2c(c1)C1=C(CO2)Cc2ccccc2O1 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)C1=C(CO2)Cc2ccccc2O1 | CI | 0 |
Cc1c(O)nc(-n2[nH]c3c(c2=O)CCCC3)nc1O | CI | 0 |
CCOC(=O)c1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | CI | 0 |
O=C(O)c1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | CI | 0 |
N#Cc1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | CI | 0 |
Cc1cc(O)nc(-n2[nH]c3c(c2=O)CCCC3)n1 | CI | 0 |
CC1(C)C(=O)NC(=N)N1C(=O)OCc1ccccc1 | CI | 0 |
CCCC1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | CI | 0 |
CCC(C)C1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | CI | 0 |
N=C1NC(=O)C(CCC(N)=O)N1C(=O)OCc1ccccc1 | CI | 0 |
CSCCC1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | CI | 0 |
CCCCc1ccc(Nc2nc(O)c3ncn(C4CC(O)C(CN=[N+]=[N-])O4)c3n2)cc1 | CI | 0 |
CCCCc1ccc(Nc2nc(O)c3ncn(C4OC(COC(C)=O)C(OC(C)=O)C4OC(C)=O)c3n2)cc1 | CI | 0 |
OCC1OC(n2cnc3c(Cl)nc(Nc4ccc(Cl)c(Cl)c4)nc32)CC1O | CI | 0 |
CCCCc1ccc(Nc2nc(OC)c3ncn(C4CC(O)C(CO)O4)c3n2)cc1 | CI | 0 |
OCC1OC(n2cnc3c(Cl)nc(Nc4ccccc4)nc32)CC1O | CI | 0 |
CC(=O)Nc1ccc(CNc2cc(=O)n(C)c(=O)[nH]2)cc1 | CI | 0 |
CC(Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1 | CI | 0 |
Cn1c(=O)cc(NCc2ccc(Cl)cc2)[nH]c1=O | CI | 0 |
COc1ccc(CNc2cc(=O)n(C)c(=O)[nH]2)cc1 | CI | 0 |
CN(Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 | CI | 0 |
CC(=O)Nc1ccc(NNc2cc(=O)n(C)c(=O)[nH]2)cc1 | CI | 0 |
Cn1c(=O)cc(NNc2ccc(Br)cc2)[nH]c1=O | CI | 0 |
Cn1c(=O)cc(NNc2ccc(Cl)c(Cl)c2)[nH]c1=O | CI | 0 |
Cn1c(=O)cc(NNc2ccccc2)[nH]c1=O | CI | 0 |
Cn1c(NNc2ccccc2)cc(=O)[nH]c1=O | CI | 0 |
Cc1cc(=O)n2nc(CCl)sc2n1 | CI | 0 |
Cc1nc2sc(CCl)nn2c(=O)c1Cl | CI | 0 |
CCOC(=O)Cc1nn2c(=O)cc(C)nc2s1 | CI | 0 |
CCOC(=O)C(C(=S)SC)c1nn2c(=O)cc(C)nc2s1 | CI | 0 |
CCOC(=O)C(=C(SC)SC)c1nn2c(=O)cc(C)nc2s1 | CI | 0 |
NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(NNc4ccc(C(=O)O)cc4)c4ccccc4nc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(=O)(=O)NC(=N)N)cc4)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(NNc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)cc1 | CI | 0 |
Cn1c2ccccc2c(=NNc2ccc(S(N)(=O)=O)cc2)c2ccccc21 | CI | 0 |
Cn1c2ccccc2c(=NNc2ccc(C(=O)O)cc2)c2ccccc21 | CI | 0 |
Cn1c2ccccc2c(=NNc2ccccc2C(=O)O)c2ccccc21 | CI | 0 |
Cn1c2ccccc2c(=NNc2cccc(C(=O)O)c2)c2ccccc21 | CI | 0 |
Cn1c2ccccc2c(=NNc2ccc(S(=O)(=O)NC(=N)N)cc2)c2ccccc21 | CI | 0 |
O=C(O)c1cc2c(cc1CC(Cc1ccc3c(c1)CCCC3)C(=O)O)CCCC2 | CI | 0 |
COC(=O)c1cc2c(cc1CC(Cc1ccc3c(c1)CCCC3)C(=O)OC)CCCC2 | CI | 0 |
O=C(O)c1c(CC(Cc2ccc3c(c2)CCCC3)C(=O)O)ccc2c1CCCC2 | CI | 0 |
COC(=O)c1c(CC(Cc2ccc3c(c2)CCCC3)C(=O)OC)ccc2c1CCCC2 | CI | 0 |
COC(=O)c1c(CC(Cc2ccc3c(c2)CCCC3)C(=O)O)ccc2c1CCCC2 | CI | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccccc2)=Cc2cccc[n+]21 | CI | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(C)cc2)=Cc2cccc[n+]21 | CI | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(OC)cc2)=Cc2cccc[n+]21 | CI | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc(C(F)(F)F)cc2)=Cc2cccc[n+]21 | CI | 0 |
[CH2-][Pd-2]1([CH2-])[N+](c2ccc([N+](=O)[O-])cc2)=Cc2cccc[n+]21 | CI | 0 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccccc1 | CI | 0 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3ccccc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(c3ccccc3)=C2C(C)=O)cc1 | CI | 0 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(c3ccccc3)=C2C(C)=O)cc1 | CI | 0 |
CC(=O)C1=C(c2ccccc2)N(C2OC(CO)C(O)C(O)C2O)C(S)=C(C#N)C1c1ccc(Cl)cc1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(O)CCCC2)n1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CCCC2)n1 | CI | 0 |
CC(O)C1(CNc2cc(Cl)nc(N)n2)CCCC1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CCC(O)C2)n1 | CI | 0 |
Nc1nc(Cl)c(N)c(NCC2(CO)CCCC2)n1 | CI | 0 |
O=c1[nH]n(Cc2ccccc2CCl)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
O=c1[nH]n(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
O=c1[nH]n(Cc2ccccc2Cl)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
COc1ccccc1Cn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
O=c1[nH]n(Cc2ccccc2Cl)c2ccccc12 | CI | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccccc1)CS3 | CI | 0 |
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