smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | 0 |
CCc1nnc(-c2nsc3ccccc23)s1 | 0 |
CCNC(=S)NNC(=O)c1nsc2ccccc12 | 0 |
O=C(NNC(=S)Nc1ccccc1)c1nsc2ccccc12 | 0 |
COc1ccc(NC(=S)NNC(=O)c2nsc3ccccc23)cc1 | 0 |
c1ccc(Nc2nnc(-c3nsc4ccccc34)o2)cc1 | 0 |
CCNc1nnc(-c2nsc3ccccc23)s1 | 0 |
COc1ccc(Nc2nnc(-c3nsc4ccccc34)s2)cc1 | 0 |
CCn1cnnc1-c1nsc2ccccc12 | 0 |
c1ccc(-n2cnnc2-c2nsc3ccccc23)cc1 | 0 |
COc1ccc(-n2cnnc2-c2nsc3ccccc23)cc1 | 0 |
Cc1cc(C)n(-c2nsc3ccccc23)n1 | 0 |
Nc1cc(-c2ccccc2)nn1-c1nsc2ccccc12 | 0 |
O=C(O)CCC(=NNc1nsc2ccccc12)c1ccccc1 | 0 |
O=C(O)CCC(=NNc1nsc2ccccc12)c1ccc(Cl)cc1 | 0 |
O=C1CCC(c2ccccc2)=NN1c1nsc2ccccc12 | 0 |
O=C1CCC(c2ccc(Cl)cc2)=NN1c1nsc2ccccc12 | 0 |
COc1ccc(C2=NN(c3nsc4ccccc34)C(=O)CC2)cc1 | 0 |
COc1ccc(-c2nnc3c4ccccc4sn23)cc1 | 0 |
Nc1ncnc2c1ncn2C1CC(OC2CCCCO2)C(CO)O1 | 0 |
Nc1ncnc2c1ncn2C1CC(OCc2ccccc2[N+](=O)[O-])C(CO)O1 | 0 |
Cc1cn(C2CC(OC3CCCCO3)C(CO)O2)c(=O)[nH]c1=O | 0 |
CCOC(C)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 1 |
CC(C)(C)[Si](OC1CC(n2cnc3c(N)ncnc32)OC1CO)(c1ccccc1)c1ccccc1 | 0 |
O=C1OC(=C(Br)c2cccc3ccccc23)c2ccccc21 | 0 |
CCCCCCCSc1nc2c(C(=O)OCC)ncn2c2ccccc12 | 0 |
O=C1OC2(OC2c2ccc(Cl)cc2)c2ccccc21 | 0 |
OCCNCN(CNCCO)c1nc(N(CNCCO)CNCCO)nc(N(CNCCO)CNCCO)n1 | 0 |
Nc1c(-c2ccccc2[N+](=O)[O-])nc2ccccn12 | 0 |
COc1c2c(cc3c(CCc4ccccc4)cc(=O)oc13)CCC(C)(C)O2 | 0 |
COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccccc2O)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(O)cc2)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(O)c2)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc([N+](=O)[O-])cc2)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc([N+](=O)[O-])c2)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(Cl)cc2)n1 | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(Cl)c2)n1 | 0 |
COc1ccc(C2C(=O)C(Cl)N2Nc2nc(C)cc(O)n2)cc1OC | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccco2)n1 | 0 |
COc1cc(C2C(=O)C(Cl)N2Nc2nc(C)cc(O)n2)cc(OC)c1OC | 0 |
Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2c(O)ccc3ccccc23)n1 | 0 |
O=C1C(Cl)N(c2ccccc2)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2ccccc2Cl)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2cccc(Cl)c2)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2ccc(Cl)cc2)C1c1c[nH]c2ccccc12 | 0 |
COc1ccccc1N1C(Cl)C(=O)C1c1c[nH]c2ccccc12 | 0 |
COc1cccc(N2C(Cl)C(=O)C2c2c[nH]c3ccccc23)c1 | 0 |
COc1ccc(N2C(Cl)C(=O)C2c2c[nH]c3ccccc23)cc1 | 0 |
O=C1C(Cl)N(c2ccccc2[N+](=O)[O-])C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2cccc([N+](=O)[O-])c2)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2ccc([N+](=O)[O-])cc2)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2c(Cl)cccc2Cl)C1c1c[nH]c2ccccc12 | 0 |
O=C1C(Cl)N(c2ccc(Cl)cc2Cl)C1c1c[nH]c2ccccc12 | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccccc1O)c1ccccc1O | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1 | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1O | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc([N+](=O)[O-])c1)c1ccccc1O | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccccc1Cl)c1ccccc1O | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc(Cl)c1)c1ccccc1O | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccc(O)cc1)c1ccccc1O | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc(O)c1)c1ccccc1O | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)ccc1O | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1OC | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc(OC)c1OC | 0 |
O=C(NN1C(=O)C(Cl)C1c1c(O)ccc2ccccc12)c1ccccc1O | 0 |
O=c1nc2n(c3nsnc13)CCO2 | 0 |
Oc1cc(CN2CCOCCOCCOCCOCC2)c(O)cc1CN1CCOCCOCCOCCOCC1 | 0 |
Cn1c(=O)c2c(nc(C[N+]3([O-])CCOCC3)n2C)n(C)c1=O | 0 |
NCCN(CCN)[N+](=O)[N-]O | 0 |
CONN(O)NC(C)C | 0 |
CCN(CC)[N+](=O)[N-]OCOC | 0 |
C=CO[N-][N+](=O)N(CC)CC | 0 |
CCN(CC)[N+](=O)[N-]OS(=O)(=O)N(C)C | 0 |
O=C1c2ccccc2C(=O)N1Cc1ccccc1-c1c2ccc(n2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc([nH]2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc(n2)c(-c2ccccc2CN2C(=O)c3ccccc3C2=O)c2ccc1[nH]2 | 0 |
NCc1ccccc1-c1c2ccc(n2)c(-c2ccccc2CN)c2ccc([nH]2)c(-c2ccccc2CN)c2ccc(n2)c(-c2ccccc2CN)c2ccc1[nH]2 | 0 |
O=c1c2cc3c(=O)n(CCc4ccccc4CO)c(=O)c3cc2c(=O)n1CCc1ccccc1CO | 0 |
O=Cc1ccccc1CCn1c(=O)c2cc3c(=O)n(CCc4ccccc4C=O)c(=O)c3cc2c1=O | 0 |
CCCc1c(C(=O)OCC)[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC | 0 |
CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)o2)c1C(=O)OCC | 0 |
CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)s2)c1C(=O)OCC | 0 |
CCCc1cc(-c2ccc(-c3cc(CCC)c(C=O)[nH]3)s2)[nH]c1C=O | 0 |
CCCc1c[nH]c(-c2ccc(-c3cc(CCC)c(C=O)[nH]3)s2)c1 | 0 |
OCc1ccccc1C1CSCSC1 | 0 |
NCc1ccccc1C1CSCSC1 | 0 |
O=Cc1ccccc1COC(=O)c1cc(C(=O)OCc2ccccc2C=O)c(C(=O)OCc2ccccc2C=O)cc1C(=O)OCc1ccccc1C=O | 0 |
O=C(OCc1ccccc1C1CSCSC1)c1cc(C(=O)OCc2ccccc2C2CSCSC2)c(C(=O)OCc2ccccc2C2CSCSC2)cc1C(=O)OCc1ccccc1C1CSCSC1 | 0 |
c1ccc(C2OCCO2)c(OCCOc2cc(OCCOc3ccccc3C3OCCO3)c(OCCOc3ccccc3C3OCCO3)cc2OCCOc2ccccc2C2OCCO2)c1 | 0 |
Sc1nc(S)c2nnn(-c3ccccc3)c2n1 | 0 |
Cn1c(=N)c2cnn(-c3ccccc3)c2n(C)c1=O | 0 |
COc1ccc(Nc2cnc3cc(N)ccc3n2)cc1OC | 0 |
N#Cc1ccc(Nc2cnc3cc(N)ccc3n2)cc1 | 0 |
Nc1ccc2ncc(Nc3ccc(Cl)c(Cl)c3)nc2c1 | 0 |
N#Cc1ccc(Nc2cnc3ccc(N)cc3n2)cc1 | 0 |
Nc1ccc2ncc(NCc3ccc(F)cc3)nc2c1 | 0 |
O=C1Nc2ccccc2Sc2ccccc21 | 1 |
CN1C(=O)c2ccccc2Sc2ccccc21 | 1 |
O=C1c2ccccc2Sc2ccccc2N1C(=O)C1CC1 | 1 |
COc1cc(Cc2ccc3c(c2C#N)N(C)c2ccccc2S3)cc(OC)c1OC | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc(O)c(O)c3)CC2)CC1 | 0 |
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