smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)c1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12 | CI | 0 |
Cc1c(-c2ccccc2)c(-c2ccc(OCCN(C)C)cc2)n2ccccc12 | CI | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)c3ccccn23)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(N)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(Cl)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | CI | 0 |
CSc1nc(Br)nc2ncn(C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)c12 | CI | 0 |
COc1ccc(-c2nc3ccccc3c(=S)n2OC(C)=O)cc1 | CI | 0 |
CC(=O)On1c(-c2ccccc2)nc2ccccc2c1=S | CI | 0 |
On1c(-c2ccccc2)nc2ccccc2c1=S | CI | 0 |
COc1cccc(CC2C(=O)NC(=O)NC2=O)c1 | CI | 0 |
O=C1NC(=O)C(Cc2cccc(Cl)c2)C(=O)N1 | CI | 0 |
COc1ccc(CC2C(=O)NC(=O)NC2=O)cc1OC | CI | 0 |
O=C1NC(NN=Cc2ccccc2)=NC1=Cc1ccccc1 | CI | 0 |
Cc1ccc(C=C2N=C(NN=Cc3ccccc3)NC2=O)cc1 | CI | 0 |
O=C1NC(NN=Cc2ccccc2)=NC1=Cc1ccc(Cl)cc1 | CI | 0 |
N#Cc1nc(C(O)c2ccccc2)oc1N | CI | 0 |
N#Cc1nc(Cc2ccccc2)oc1N | CI | 0 |
COC(c1ccccc1)(c1nc(C#N)c(N)o1)C(F)(F)F | CI | 0 |
Cc1ccc(C=CC(=O)c2c([O-])on[n+]2-c2ccccc2)cc1 | CI | 0 |
O=C(C=Cc1ccc(C(F)(F)F)cc1)c1c([O-])on[n+]1-c1ccccc1 | CI | 0 |
COc1cc(C=CC(=O)c2c([O-])on[n+]2-c2ccccc2)ccc1O | CI | 0 |
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccccc2)C1 | CI | 0 |
COc1cc(C(=O)OC2CC(C)=CCC3(C)CCC(O)(C(C)C)C23)ccc1O | CI | 0 |
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 | CI | 0 |
NNC1=NC(=Cc2ccco2)C(Cl)=N1 | CI | 0 |
CCSC1=NC(=Cc2ccco2)C(Cl)=N1 | CI | 0 |
CCSC1=NC(=Cc2ccco2)C(NN)=N1 | CI | 0 |
OCCCNC1=NC(=Cc2ccccc2)C(Cl)=N1 | CI | 0 |
COc1ccc(C=C2N=C(NN)N=C2Cl)cc1 | CI | 0 |
CCSC1=NC(=Cc2ccccc2O)C(Cl)=N1 | CM | 1 |
NC1=C(N2CCOCC2)C(=O)NC2=NC(=Cc3ccccc3)C(=O)N21 | CI | 0 |
NC1=C(N2CCOCC2)C(=O)NC2=NC(=Cc3ccccc3O)C(=O)N21 | CI | 0 |
COc1ccc(C=C2N=C3NC(=O)C(N4CCOCC4)=C(N)N3C2=O)cc1 | CI | 0 |
O=C1NC(=S)NC1C(Cc1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc(C(Cc2ccccc2)C2NC(=S)NC2=O)cc1 | CI | 0 |
CN(C)c1ccc(C(Cc2ccccc2)C2NC(=S)NC2=O)cc1 | CI | 0 |
CCC(c1ccccc1)C1NC(=S)NC1=O | CI | 0 |
CCC(c1ccc(OC)cc1)C1NC(=S)NC1=O | CI | 0 |
CCC(c1ccc(N(C)C)cc1)C1NC(=S)NC1=O | CI | 0 |
N#CC1=C(N)N2C(=O)C(=Cc3ccccc3O)N=C2S1 | CI | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccccc3)C(=O)N21 | CI | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccc(OC)cc3)C(=O)N21 | CI | 0 |
S=C(N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 | CI | 0 |
S=C(N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 | CI | 0 |
S=C(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | CI | 0 |
Cc1ccc(Cc2nn(C)c(=O)n2-n2cccc2)cc1 | CI | 0 |
Cc1ccc(C)n1-n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
Cc1ccc(C)n1-n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
CCCCc1ccc(Nc2cc(=O)n(C)c(=O)[nH]2)cc1 | CI | 0 |
CC(=O)Nc1ccc(Nc2cc(=O)n(C)c(=O)[nH]2)cc1 | CI | 0 |
Cn1c(=O)cc(Nc2ccc(N)cc2)[nH]c1=O | CI | 0 |
Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1 | CI | 0 |
Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(F)cc3)[nH]2)cc1 | CI | 0 |
Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1O | CI | 0 |
S=C1c2ccc(Cl)cc2-n2cnnc2C2CSCN12 | CI | 0 |
Cc1ccc2c(c1)C(=S)N1CSCC1c1nncn1-2 | CI | 0 |
Cc1nnc2n1-c1ccccc1C(=S)N1CSCC21 | CI | 0 |
Cn1c(COC(=O)NC2CCCCC2)c(COC(=O)NC2CCCCC2)c2ccc3cc(C=O)ccc3c21 | CI | 0 |
Cn1c(COC(=O)NC2CCCCC2)c(COC(=O)NC2CCCCC2)c2ccc3ccccc3c21 | CI | 0 |
Cn1c(COC(=O)NC2CCCCC2)c(COC(=O)NC2CCCCC2)c2ccc3cc(Cl)c(Cl)cc3c21 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=CCCC=Nn1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2N=CCCC=Nn2c(Cc3ccc(C)cc3)n[nH]c2=O)cc1 | CI | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1N=CCCC=Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | CI | 0 |
O=C1C=CC(=O)N1n1c(-c2ccccc2)n[nH]c1=O | CM | 1 |
Cc1ccc(-c2n[nH]c(=O)n2N2C(=O)C=CC2=O)cc1 | CM | 1 |
CC1=CC(=O)N(n2c(-c3ccccc3)n[nH]c2=O)C1=O | CI | 0 |
O=C1Oc2ccccc2NC1=CC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C1Oc2ccccc2NC1=CC(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3OC2=O)cc1 | CI | 0 |
c1ccc2nn(C3CCCCO3)nc2c1 | CI | 0 |
Clc1cc2nn(C3CCCCO3)nc2cc1Cl | CI | 0 |
Cc1cc2nn(C3CCCCO3)nc2cc1C | CI | 0 |
c1ccc2c(c1)nnn2C1CCCCO1 | CI | 0 |
Clc1cc2nnn(C3CCCCO3)c2cc1Cl | CI | 0 |
Cc1cc2nnn(C3CCCCO3)c2cc1C | CI | 0 |
c1ccc2c(c1)ncn2C1CCCCO1 | CI | 0 |
Clc1cc2ncn(C3CCCCO3)c2cc1Cl | CI | 0 |
Cc1cc2ncn(C3CCCCO3)c2cc1C | CI | 0 |
CN1C(=O)c2ccccc2C(O)(c2ccccc2)C1(O)c1ccccc1 | CI | 0 |
Cc1ccc(C2(O)c3ccccc3C(=O)N(C)C2(O)c2ccc(C)cc2)cc1 | CI | 0 |
COc1ccc(C2(O)c3ccccc3C(=O)N(C)C2(O)c2ccc(OC)cc2)cc1 | CI | 0 |
C[N+](C)(CCNC(=O)c1cccc2cc3ccccc3nc12)Cc1ccc([N+](=O)[O-])cc1.[Br-] | CI | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccccc4[N+](=O)[O-])c3nc12.[Cl-] | CI | 0 |
COCC[N+](CCNC(=O)c1cccc2c(N)c3cccc(C)c3nc12)(CCOC)Cc1ccc([N+](=O)[O-])cc1.Cl.[Cl-] | CI | 0 |
Cc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)cc1 | CI | 0 |
N#Cc1c2c(c(Nc3ccc(Cl)cc3)n3c1nc1ccccc13)CCCC2 | CI | 0 |
N#Cc1c2c(c(Nc3ccc(F)cc3)n3c1nc1ccccc13)CCCC2 | CI | 0 |
COc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2C(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | CI | 0 |
Cc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2C(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Cl)ccc1C(=O)c1ccccc1 | CI | 0 |
N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N | CI | 0 |
CC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3 | CI | 0 |
CC(C)C1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3 | CI | 0 |
O=c1c2c(oc3ccccc13)-c1ccccc1OC2 | CI | 0 |
COc1ccc2c(c1)-c1oc3ccccc3c(=O)c1CO2 | CI | 0 |
COc1ccc2c(c1)OCc1c-2oc2ccccc2c1=O | CI | 0 |
CN1C(=O)C(=CNc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O | CI | 0 |
CN1C(=O)C(=CNc2ccccc2Cl)C(=O)N(C)C1=O | CI | 0 |
CN1C(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O | CI | 0 |
Cc1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | CM | 1 |
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