smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(N=NC2=C3Nc4ccccc4N=C2N(c2ccccn2)C(=S)N3c2ccccc2C)cc1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3)C(=Nc3ccccc3N2)N1c1ccccn1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccc(Br)cc3)C(=Nc3ccccc3N2)N1c1ccccn1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3N2)N1c1ccccn1 | CI | 0 |
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)O)c1=O | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O | CI | 0 |
N#Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nn(CCO)c1=O | CI | 0 |
N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CCO)c1=O | CI | 0 |
N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CC(=O)O)c1=O | CI | 0 |
CCCCCC(=O)N1SC(NC(=O)OC)=Nc2ccccc21 | CI | 0 |
CCCCCCC(=O)N1SC(NC(=O)OC)=Nc2ccccc21 | CI | 0 |
CCCCCCCCC(=O)N1SC(NC(=O)OC)=Nc2ccccc21 | CI | 0 |
CCCCC(=O)N1SC(NC(=O)OC)=Nc2ccccc21 | CI | 0 |
COC(=O)NC1=Nc2ccc(Cl)cc2NS1 | CI | 0 |
O=C1CN(Cc2ccccc2)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
Cc1ccc(CN2CC(=O)N3Cc4ccccc4CN3C(=O)C2)cc1 | CI | 0 |
COc1ccc(CN2CC(=O)N3Cc4ccccc4CN3C(=O)C2)cc1 | CI | 0 |
O=C1CN(Cc2ccc(Cl)cc2)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
O=C1CN(Cc2cccc(Cl)c2)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
COc1ccccc1C1=NC(C)(C)CO1 | CI | 0 |
COc1cccc(C2=NC(C(C)C)CO2)c1OC | CI | 0 |
COc1cccc(C2=NC(C(C)C)CO2)c1 | CI | 0 |
COc1cc(C2=NC(C(C)C)CO2)c(OC)c(OC)c1OC | CI | 0 |
CC1(C)COC(c2ccccc2Br)=N1.Cl | CI | 0 |
CCOC(=O)Nc1nc2cc(C(=O)OC)n(C)c2s1 | CI | 0 |
COC(=O)c1cc2nc(NC(C)=O)sc2n1C | CI | 0 |
CCOC(=O)Nc1nc2cc(C(=O)OCC)n(C)c2s1 | CI | 0 |
CCOC(=O)Nc1nc2ccn(C)c2s1 | CI | 0 |
CCOC(=O)Nc1nc2c([N+](=O)[O-])c(Br)n(C)c2s1 | CI | 0 |
CCN(CC)CC(C)Nc1cc(C)nc2c1ccc1c2ccc2c(NC(C)CN(CC)CC)cc(C)nc21 | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(C)nc2c1ccc1c2ccc2c(NC(C)CCCN(CC)CC)cc(C)nc21 | CI | 0 |
Cc1cc(O)c2ccc3c(ccc4c(O)cc(C)nc43)c2n1 | CI | 0 |
Cc1nc2c(ccc3c2ccc2c(O)c(C)c(C)nc23)c(O)c1C | CI | 0 |
Cc1nc2c(ccc3c2ccc2c(O)c(Cl)c(C)nc23)c(O)c1Cl | CI | 0 |
O=C(O)Cc1ccc2c(c1)sc1nc(-c3ccc(Br)cc3)cn12 | CI | 0 |
CCOC(=O)Cc1ccc2c(c1)sc1nc(-c3ccc(OC)cc3)cn12 | CI | 0 |
CCOC(=O)Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 | CI | 0 |
O=C(O)Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 | CI | 0 |
COc1ccc(OC)c(-c2cn3c(n2)sc2ccccc23)c1 | CI | 0 |
Cc1c2ccnc(C#N)c2c(C)c2c1[nH]c1ccccc12 | CI | 0 |
Cc1c2ccnc(C(N)=O)c2c(C)c2c1[nH]c1ccccc12 | CI | 0 |
COc1ccc2c(c1)[nH]c1c(C)c3ccncc3c(C)c12 | CI | 0 |
Cc1c2ccncc2c(C)c2c1[nH]c1ccc(F)cc12 | CI | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCN)c4c(C)c3c2c1.Cl | CI | 0 |
Clc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1Cl | CI | 0 |
Clc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1 | CI | 0 |
c1ccc(CN2COc3c(ccc4ccccc34)C2)cc1 | CI | 0 |
COc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1 | CI | 0 |
Clc1ccccc1CN1COc2c(ccc3ccccc23)C1 | CI | 0 |
Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3 | CI | 0 |
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3 | CI | 0 |
CCOC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | CI | 0 |
N#Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | CI | 0 |
CC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 | CI | 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3cn(C(C)(C)C=C)c4ccccc34)=C(O)C2=O)c2ccccc21 | CI | 0 |
COC1=C(c2c[nH]c3ccc(CC=C(C)C)cc23)C(=O)C(OC)=C(c2c[nH]c3ccc(CC=C(C)C)cc23)C1=O | CI | 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3cn(C(C)(C)C=C)c4ccccc34)=C(OC(C)=O)C2=O)c2ccccc21 | CI | 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3c(CC=C(C)C)[nH]c4ccccc34)=C(O)C2=O)c2ccccc21 | CI | 0 |
CC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c(CC=C(C)C)[nH]c3ccccc23)=C(O)C1=O | CI | 0 |
COc1cc(Cc2nnc(SC)nc2C)cc(OC)c1OC | CI | 0 |
Nc1nnc(Cc2ccccc2[N+](=O)[O-])c(O)n1 | CI | 0 |
COc1cc(Cc2nnc(N)nc2N)cc(OC)c1OC | CI | 0 |
COc1cc(Cc2nnc(N)nc2O)cc(OC)c1OC | CI | 0 |
Sc1nnc(Cc2ccccc2)c(S)n1 | CI | 0 |
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO | CI | 0 |
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)COC(=O)CN | CI | 0 |
CC1(CO)C(O)CCC2(C)C1C(O)CC1CC3CC12CCC3(O)CO | CI | 0 |
CC1(O)CCC23CC1CC2CCC1C(C)(CO)CCCC13C | CI | 0 |
CC(=O)OCC1(O)CCC23CC1CC2CCC1C(C)(C)CCCC13C | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c1 | CI | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
Cc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1 | CI | 0 |
N#CC(=Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(O)cc1 | CI | 0 |
O=C(c1ccccc1[N+](=O)[O-])C(Br)C(Br)c1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1cccc(C(=O)CC(c2ccccc2)C(C)(C)[N+](=O)[O-])c1 | CI | 0 |
N#CC(C(N)=O)C(CC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
Nc1ccccc1C(=O)CCc1ccccc1C(=O)O | CI | 0 |
CONC(CC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(O)C1SCCCS1 | CI | 0 |
CCCCC1(C(=O)OCC)SCCCS1 | CI | 0 |
CCC(=O)OC(C)CC1SCCCS1 | CI | 0 |
[N-]=[N+]=CC(=O)OCC1SCCCS1 | CI | 0 |
OCC(O)C(O)C(O)C(O)C1SCCCS1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1NC2c1ccccc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1NC2c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C2Nc3cc(Cl)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 | CI | 0 |
Cc1ccc(C2NC(=S)N3C(c4ccc(C)cc4)NC(=S)N23)cc1 | CI | 0 |
Cc1cccc(C2NC(=S)N3C(c4cccc(C)c4)NC(=S)N23)c1 | CI | 0 |
S=C1NC(c2ccc(Cl)cc2)N2C(=S)NC(c3ccc(Cl)cc3)N12 | CI | 0 |
COc1cccc(C2NC(=S)N3C(c4cccc(OC)c4)NC(=S)N23)c1 | CI | 0 |
COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC | CI | 0 |
CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 | CI | 0 |
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | CI | 0 |
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 | CI | 0 |
CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | CI | 0 |
CCOC(=O)N(C)C1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl | CI | 0 |
OCC1=CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
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