smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C1C2c3ccccc3-c3ccccc3C2(OC(C)=O)C1(Cl)C(=O)OC | 0 |
COC12c3ccccc3-c3ccccc3C1C1C(=O)OC(=O)C12 | 0 |
CC(=O)OC12c3ccccc3-c3ccccc3C1C1C(=O)OC(=O)C12 | 0 |
CC(=O)OC12c3ccccc3-c3ccccc3C1C1C(=O)N(C)C(=O)C12Cl | 0 |
CCC12CCCN(Cc3ccccc3)C1c1c([nH]c3ccccc13)C(C(=O)OC)C2.Cl | 0 |
CC(=O)C(CN(CC(C)C)CC(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NNC(=O)c1ccccc1S(N)(=O)=O)C(CN1CCCCC1)C(C1=C(O)C2C=CC=CC2OC1=O)c1ccccc1.Cl | 0 |
Cl.O=c1oc2ccccc2c(O)c1C(CC(CCN1CCCC1)=NO)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C(CCN2CCCC2)CC(c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1.Cl | 0 |
CC(=NNc1ccccc1)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NO)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CN(C)N=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.N=C(N)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
COC(=O)NN=C(C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=O)C(CN(C)Cc1ccccc1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CNN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.NC(=S)NN=C(CCN1CCCC1)CC(C1=C(O)C2=CCCCC2OC1=O)c1ccccc1 | 0 |
CC(=NNC(=N)N)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CCCCN(CC)CC(C(C)=O)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CCN(CC)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.O=C(NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccncc1 | 0 |
CC(=NNC(N)=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.O=c1oc2ccccc2c(O)c1C(CC(CCN1CCCC1)=NNc1ccccc1)c1ccccc1 | 0 |
CNN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC1CCN(CCC(=O)CC(c2ccccc2)c2c(O)c3ccccc3oc2=O)CC1.Cl | 0 |
CCCCN(C)CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=O)C(CN(C(C)C)C(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NN(C)C)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
COC(=O)NN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | 0 |
COC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NNC(N)=S)C(CN(C)C)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | 0 |
CCC1CCCCN1CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.N=S(c1ccccc1)c1ccccc1[N+](=O)[O-] | 0 |
CC=C1CN(C)CC2(C(=O)OC)Cc3c(n(OC)c4ccccc34)C(=O)CC12 | 0 |
CC=C1CN(C)CC2Cc3c(n(OC)c4ccccc34)C(=O)CC12 | 0 |
O=c1[nH]c2cc(-c3ccccc3)nc-2nn1-c1c(Cl)cc(Cl)cc1Cl | 0 |
CN1c2ccccc2C23CCN4CC=CC5(CCC12CC5)C43 | 0 |
Cl.NC1(CCCCCCCCCCC(=O)O)CNCCNCCNCCNC1 | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C(C)C | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C1CCCCC1 | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C1CCCC1 | 0 |
COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C(C)c1ccccc1 | 0 |
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O | 0 |
CC(=O)OCSc1ncnc2c1ncn2CN1CCOCC1 | 0 |
CCOC(=O)c1cc2c(nc1N)-c1ncccc1CC2 | 0 |
NCCCNCCS | 0 |
NCCS | 0 |
NC(CS)C(=O)O | 0 |
Cc1nc2cc3[nH]c4ccccc4c(=O)c3cc2s1 | 0 |
O=C(O)C12C=CC(C1)c1ccccc12 | 0 |
OCC12C=CC(C1)c1ccccc12 | 0 |
CC(=O)OCC12CC(CC1OC(C)=O)c1ccccc12 | 0 |
COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C2C2CC1(C(=O)O)c1ccccc12 | 0 |
COC(=O)C(Br)C1CCc2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)OCC23CCC(C4CC42)C2CC23)cc1 | 0 |
COC(=O)C1=CC2CC1C(S(=O)(=O)c1ccccc1)C2S(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)OCC23CCC(C2)C2CC23)cc1 | 0 |
Cc1ccc(S(=O)(=O)OCC23CCC(CC2)C2CC23)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=C2C(=O)C3CC2C(Cl)C3Cl)cc1 | 0 |
COC(=O)C12CC(C3CC31)C1CC12 | 0 |
CCOC(=O)C1C2CCC(C2)C1(CCl)C(=O)OCC | 0 |
CCOC(=O)C12CC1(C(=O)OCC)C1CCC2C1 | 0 |
CCCCCCCCOCC(O)COC | 0 |
CCCCCCCCOCC(O)COC(C)C | 0 |
CCCCCCCCOC(CO)CO | 0 |
CCCCCCCCOCC(CO)OCCCCCCCC | 0 |
CCCCCCCCOCC(O)COC(=O)CCCCCCC | 0 |
CCCCCCCCOCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | 0 |
CCCCCCCC(=O)OC(CBr)COC(=O)C(C)(C)C | 0 |
CCCCCCCC(=O)OCC(COC(=O)C(C)(C)C)OC(=O)Cc1ccccc1 | 0 |
CCCCCCCC(=O)OC(COC(=O)Cc1ccccc1)COC(=O)C(C)(C)C | 0 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccccc3Cl)c(O)nc2c1 | 0 |
O=C1Nc2cc([N+](=O)[O-])ccc2NC1C(=NNc1ccccc1)C(O)c1cccc([N+](=O)[O-])c1 | 0 |
O=C(c1nc2ccccc2nc1O)C(O)c1ccco1 | 0 |
CC(=NN)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NN)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.N#CCC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
CC(=NN(C)C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)c(Cl)c1 | 0 |
Cc1ccc(C(O)C(=NN)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc4c(c3)OCO4)c(O)nc2c1 | 0 |
Cl.O=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
O=[N+]([O-])c1ccc2nc(O)c(C(=NNc3ccccc3)C(O)c3ccco3)nc2c1 | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccc(Cl)c(Cl)c1 | 0 |
CC(=NNC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
CC(=NNC(N)=S)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl | 0 |
CNN=C(C)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
CC(=O)Nc1ccc(C(O)C(=NN)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccc2c(c1)OCO2 | 0 |
NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(Cl)c(Cl)c1 | 0 |
CC(=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccco1 | 0 |
CC(=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
COC(=O)NN=C(C)C(CN1CCOCC1)C(c1ccccc1)c1cc2ccccc2oc1=O.Cl | 0 |
CC(=NNC(=O)CC#N)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | 0 |
Cl.O=C(Cc1ccccc1)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
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