smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N=c1[nH][nH]c2c(C(=O)Nc3ccccc3)c(N)nc(S)c12 | CI | 0 |
Cl.NC1CNC(=O)c2c(Cl)sc(Cl)c21 | CI | 0 |
Cl.NC1CNC(=O)c2cscc21 | CI | 0 |
I.O=C(CN1CCCCC1)c1ccc2c(c1)Sc1ccccc1O2 | CI | 0 |
Br.CC1CCCCN1CC(=O)c1ccc2c(c1)Sc1ccccc1O2 | CI | 0 |
CN(C)CCn1c(=O)n(CCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl | CI | 0 |
CN(C)CCCn1c(=O)n(CCCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl | CI | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(ncn4CCN(C)C)c2c1.Cl | CI | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(ncn4CCCN(C)C)c2c1.Cl | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=O)n4CCCN(C)C)c2c1.Cl | CI | 0 |
CN(C)CCn1c(=O)nc2c3cc(O)ccc3[nH]c3c([N+](=O)[O-])ccc1c32.Cl | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1Cl | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN=C1NN | CI | 0 |
O=C(Nc1cc2c(oc1=O)CCCCCC2)c1ccccc1 | CI | 0 |
Cc1c2c(oc(=O)c1NC(=O)c1ccccc1)CCCCCC2 | CI | 0 |
COc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)oc2C)cc1 | CI | 0 |
COc1ccc(-c2c(C)oc(=O)c(NC(=O)c3ccccc3)c2C)cc1 | CI | 0 |
O=C(Nc1ccc(-c2ccccn2)oc1=O)c1ccccc1 | CI | 0 |
Cc1cc(-c2ccccn2)oc(=O)c1NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccc(-c2cccs2)oc1=O)c1cnccn1 | CI | 0 |
Cc1cc(-c2cccs2)oc(=O)c1NC(=O)c1cnccn1 | CI | 0 |
CC(=O)N(C(C)=O)c1ccc(-c2cccs2)oc1=O | CI | 0 |
CC(=O)N(C(C)=O)c1c(C)cc(-c2cccs2)oc1=O | CI | 0 |
O=C(Nc1ccc(-c2cccs2)oc1=O)c1ccccc1 | CI | 0 |
Cc1cc(-c2cccs2)oc(=O)c1NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccc(-c2ccco2)oc1=O)c1ccccc1 | CI | 0 |
Cc1cc(-c2ccco2)oc(=O)c1NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccc(-c2ccccc2)oc1=O)c1ccccc1 | CI | 0 |
Cc1cc(-c2ccccc2)oc(=O)c1NC(=O)c1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)c2cnccn2)c(=O)o1 | CI | 0 |
Cc1cc(C)c(NC(=O)c2cnccn2)c(=O)o1 | CI | 0 |
O=C(Nc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO)c1ccc(S(=O)(=O)F)cc1 | CI | 0 |
O=C(Nc1cnc(O)nc1O)c1ccc(S(=O)(=O)F)cc1 | CI | 0 |
Cc1ccc2c(c1)C(=C(C#N)C#N)CCCS2(=O)=O | CI | 0 |
N#CC(C#N)=C1CCCS(=O)(=O)c2ccccc21 | CI | 0 |
CCOC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | CI | 0 |
COC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | CI | 0 |
N=c1c2c(ncn1N)Oc1c(c(-c3ccccc3)nn1-c1ccccc1)C2c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn(N)c(=N)c32)cc1OC | CI | 0 |
CCOC=NC1=C(C#N)C(c2ccc(Cl)cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1 | CI | 0 |
CCOC=NC1=C(C#N)C(c2ccc(OC)c(OC)c2)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1 | CI | 0 |
FC(F)(Sc1ncc[nH]1)c1nc2ccccc2o1 | CI | 0 |
Cn1ccnc1SC(F)(F)c1nc2ccccc2o1 | CI | 0 |
COc1cccc(CCNc2c(C#N)c3nc4ccccc4n3c3ccccc23)c1 | CI | 0 |
N#Cc1c(NCCc2ccc(F)cc2)c2ccccc2n2c1nc1ccccc12 | CI | 0 |
N#CC(C(=O)c1ccccc1F)c1nc2ccccc2[nH]1 | CM | 1 |
Cn1c(C(C#N)C(=O)c2cc(O)ccc2[N+](=O)[O-])nc2ccccc21 | CI | 0 |
N#Cc1c(=O)c2cccnc2n2c1[nH]c1ccccc12 | CI | 0 |
Cn1c2ccccc2n2c3ncccc3c(=O)c(C#N)c12 | CI | 0 |
N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c1ccc(C(F)(F)F)cc12 | CI | 0 |
Cn1c2ccccc2n2c(=O)c3cc([N+](=O)[O-])ccc3c(C#N)c12 | CI | 0 |
COc1cccc(CCn2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
COc1cccc(CCn2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
COc1cccc(CCn2c(N)c(-c3ccccc3)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
COc1cccc(CCn2c(N)c(-c3cc(Cl)cc(Cl)c3)c3ccc([N+](=O)[O-])cc3c2=O)c1 | CI | 0 |
O=C(Nc1ccccc1)n1[nH]c(=O)n(-c2ccccc2)c1=O | CI | 0 |
COC(=O)n1c(=O)n(-c2ccccc2)c(=O)n1C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)OCC1OC(Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1COC(Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1O[Si](C(C)(C)C)(C(C)(C)C)C(C)C1C | CI | 0 |
C=CCC1O[Si](C(C)(C)C)(C(C)(C)C)C(C)C1C | CI | 0 |
Cc1[nH]c2ncnc(N)c2c1Cc1ccccc1 | CI | 0 |
Cc1[nH]c2nc(S)nc(NC(N)=S)c2c1Cc1ccccc1 | CI | 0 |
NNC1=NC(=Cc2ccco2)C(=O)N1 | CI | 0 |
CCSC1=NC(=Cc2ccco2)C(=O)N1 | CI | 0 |
NC(=S)Nc1nc(S)nc2c1c(-c1ccccc1)cn2C(=O)c1ccccc1 | CI | 0 |
O=C(c1ccccc1)n1cc(-c2ccccc2)c2c(O)ncnc21 | CI | 0 |
O=C(NC(=Cc1ccccc1O)C1NC(Cc2c[nH]c3ccccc23)C(=O)O1)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2NC(Cc3c[nH]c4ccccc34)C(=O)O2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CC(=O)O)C(=O)O2)cc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 | CI | 0 |
CCOC(=O)NN=CC1=NN(C(=O)OCC)S(=O)C1C | CI | 0 |
CCOC(=O)N1N=C(C(C)=NOC)C(C)S1=O | CI | 0 |
COC(=O)C1C2OC(C)(C)OC2CN1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CC3OC(C)(C)OC3C2CO)cc1 | CI | 0 |
COC(=O)C1C2OC(C)(C)OC2CN1C(=O)OCc1ccccc1 | CI | 0 |
CC1(C)OC2CN(C(=O)OCc3ccccc3)C(CO)C2O1 | CI | 0 |
CC1CCCc2c(C#N)c(N)nc(-c3ccc(Cl)cc3)c21 | CI | 0 |
CC1CCCc2c(-c3ccc(Cl)cc3)nc(N)c(C#N)c21 | CI | 0 |
CC1CCCC2=C1C(c1ccc(Cl)cc1)n1c(sc(=Cc3ccc(Cl)cc3)c1=O)=N2 | CI | 0 |
COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(CCCC2C)N=3)cc(OC)c1OC | CI | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C2=C1C(c1ccc(Cl)cc1)N1C(=O)CSC1=N2 | CI | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)N1C(=O)CSC1=N2 | CI | 0 |
O=c1oc2ccccc2n1CCN1CCCCC1 | CI | 0 |
CC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1 | CI | 0 |
CC(=O)NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 | CM | 1 |
N=C(N)NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 | CM | 1 |
Cn1ncc2[nH]cnc2c1=S | CI | 0 |
Cc1nc2c(=S)n(C)ncc2[nH]1 | CI | 0 |
O=c1c2ccc(Cl)cc2oc2c(CSc3ccccc3)cccc12 | CI | 0 |
O=C(O)c1ccccc1SCc1cccc2c(=O)c3ccc(Cl)cc3oc12 | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccccc5[N+](=O)[O-])cc43)[nH]c2c(OC)c1OC.[Cl-] | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc([N+](C)(C)Cc5ccc([N+](=O)[O-])cc5)cc43)[nH]c2c(OC)c1OC.[Cl-] | CI | 0 |
O=C(c1ccccc1)c1cc2c(nc1O)CCCCC2 | CI | 0 |
O=C(c1ccc(Cl)cc1)c1cc2c(nc1O)CCCCC2 | CI | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCC2 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCC3)cc1 | CI | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCCC2 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCCC3)cc1 | CI | 0 |
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2 | CI | 0 |
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