smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1N=C(c2ccccn2)C(c2ccccn2)=NC1c1ccccc1 | 0 |
c1ccc(C2N=C(c3ccccn3)C(c3ccccn3)=NC2c2ccccc2)cc1 | 0 |
Cc1cccc(C2=NC(c3ccccc3)C(c3ccccc3)N=C2c2cccc(C)n2)n1 | 0 |
CCOc1ccc(C2=NN(CC)C(=O)C(C3C(=O)N(c4ccccc4)N=C3C)C2)cc1 | 0 |
COc1cc2c(cc1O)C1COc3ccccc3C1O2 | 0 |
COc1cc2c(c(C)c1O)C1COc3ccccc3C1O2 | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21 | 1 |
COc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | 0 |
COC1=CC(=O)C2C3COc4ccccc4C3C2C1=O | 0 |
COC1=CC(=O)C2C(C1=O)C1c3ccccc3OC(C)(C)C21 | 0 |
COc1ccc(C2Oc3ccc(O)cc3C2C)cc1OC | 0 |
COc1ccc(C2Oc3cc(OC)c(O)cc3C2C)cc1 | 0 |
COc1cc2c(cc1O)C(C)C(c1ccccc1OC)O2 | 0 |
COc1cc2c(cc1O)C(C)C(c1ccc(OC)c(OC)c1)O2 | 0 |
COc1cc2c(cc1O)C(C)C(c1ccc(Cl)cc1)O2 | 0 |
COc1ccc(C2Oc3cc(OC)c(O)c(C)c3C2C)cc1 | 0 |
COc1ccc(C2Oc3c(cc(O)c(OC)c3C)C2C)cc1OC | 0 |
COc1ccc(C2C(C)C3C(=O)C=CC(=O)C32)cc1OC | 0 |
COC1=CC(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O | 0 |
COC1=CC(=O)C2C(C)C(c3ccc(Cl)cc3)C2C1=O | 0 |
COC1=CC(=O)C2C(C)C(c3ccccc3)C2C1=O | 0 |
COC1=C(C)C(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O | 0 |
COC1=CC(=O)C2C(C)C(c3ccccc3)C2(C)C1=O | 0 |
COC1=CC(=O)C2(C)C(C)C(c3ccccc3)C2C1=O | 0 |
COC1=CC(=O)C2(C)C(C1=O)C(C)C2c1ccccc1 | 0 |
COC1=CC(=O)C2(C)C(C1=O)C(C)C2c1ccc(OC)cc1 | 0 |
COC1=CC(=O)C2C3Cc4ccccc4C3C2C1=O | 0 |
COC1=CC(=O)C2C3Cc4ccccc4C3C2(C)C1=O | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccc(C)cc1 | 0 |
CC1C2C=C(O)C(=O)C(C2=O)C1c1ccccc1 | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccccc1 | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccc(Cl)cc1 | 0 |
CC1=C(O)C(=O)C2C(=O)C1C1Cc3ccccc3C21 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1O | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cccc(O)c1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cccc([N+](=O)[O-])c1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccccc1C1C(Cl)C(=O)N1NC(=O)Cc1ccccc1 | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc(O)cc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccccc1Cl | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1ccc(Cl)cc1 | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc1OC | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)ccc1O | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)Cc2ccccc2)cc(Br)c1O | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)cc(Br)c1O | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)ccc1O | 0 |
O=C1C(Cl)C(c2ccccc2)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2ccccc2O)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2cccc(O)c2)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2ccc(O)cc2)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1n1cnc2ccccc2c1=O | 0 |
COc1ccccc1C1C(Cl)C(=O)N1n1cnc2ccccc2c1=O | 0 |
COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1 | 0 |
O=C1C(Cl)C(c2ccccc2Cl)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2ccc(Cl)cc2)N1n1cnc2ccccc2c1=O | 0 |
COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1OC | 0 |
COc1cc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)ccc1O | 0 |
O=C1C(Cl)C(c2cc(Br)ccc2O)N1n1cnc2ccccc2c1=O | 0 |
O=C1C(Cl)C(c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O | 0 |
Cc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1 | 0 |
COc1cc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc(OC)c1OC | 0 |
CC1(C)C2C=CC1C(=O)CC2 | 0 |
CC1(C)C2CCC3(OCCO3)C1C(O)C2 | 0 |
NC(=O)CN(CC(N)=O)C(N)=O | 0 |
CNC(=O)CN(CC(N)=O)C(=O)NC | 0 |
CNC(=O)CN(CC(N)=O)C(N)=O | 0 |
CNC(=O)CN(CC(=O)NC)C(=O)NC | 0 |
CNC(=O)CN(CC(=O)O)C(=O)NC | 0 |
CNC(=O)CN1CC(=O)N(C)C(=O)C1 | 0 |
O=Cc1ccccc1OCCOc1cc(OCCOc2ccccc2C=O)c(OCCOc2ccccc2C=O)cc1OCCOc1ccccc1C=O | 0 |
COc1ccc(NC(=S)c2ccoc2C)cc1CC(=O)OC(C)C | 1 |
C=C(C)COc1cc(NC(=S)OC(C)C)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C=NOC2CCCC2)c1 | 1 |
C=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC | 1 |
CC=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC | 1 |
Cc1noc(C)c1CCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1 | 0 |
CC1(C)COC(c2c(-c3ccccc3)noc2CS(=O)c2ccccc2)=N1 | 0 |
CCOC(=O)C1C(c2ccc(Cl)cc2Cl)NC(c2ccc(C)cc2)C(C(=O)OC)S1(=O)=O | 0 |
CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S1(=O)=O | 0 |
CCOC(=O)C1C(c2ccc(Br)cc2)N(Cc2ccccc2)C(c2ccc(Br)cc2)C(C(=O)OC)S1(=O)=O | 0 |
CSC1CC2C(CC1(C)SC)C2(C)C | 0 |
COc1cc2c(cc1OC)C(C(CO)CO)N(CC(O)CCl)CC2 | 0 |
COc1cc2c(cc1OC)C(C(CBr)CBr)N(C1CCCC1)CC2 | 0 |
O=C1NC2OC(CO)C(O)C2O1 | 0 |
COC(=O)c1c(-c2ccccc2)c(C(O)c2ccccc2)n2ccccc12 | 0 |
CCOC(=O)c1c(-c2ccccc2)c(C(OC(c2ccccc2)c2c(-c3ccccc3)c(C(=O)OCC)n3ccccc23)c2ccccc2)c2ccccn12 | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1c1ccccc1 | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1 | 0 |
CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1 | 0 |
COCOC1CCCCC1(OCCOCCOC1(c2ccccc2)CCCCC1OCOC)c1ccccc1 | 0 |
O=c1cnn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | 0 |
N=c1cnn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | 0 |
COc1ncnc2c1ncn2C1OC(CO)CC1F | 0 |
COc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O | 0 |
CCCCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
c1ccc2c3c([nH]c2c1)C1(CCCCC1)c1c([nH]c2ccccc12)C31CCCCC1 | 0 |
CC(C)(C)C1CCC2(CC1)c1[nH]c3ccccc3c1C1(CCC(C(C)(C)C)CC1)c1[nH]c3ccccc3c12 | 0 |
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