smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)Cc1nc(O)c2c3c(sc2n1)CCCC3 | 0 |
CCOC(=O)Cc1nc(O)c2c(-c3ccccc3)c(C)sc2n1 | 0 |
CN(C)CC1CCC(CN(C)C)C1=O.Cl | 0 |
CN(C)CC1CCC(CN(C)C)C1=NO.Cl | 0 |
C[N+](C)(C)CC1CCCCC1=NOC(=O)c1ccccc1.[I-] | 0 |
C[N+](C)(C)CC1CCCC1=NO.[I-] | 0 |
C[N+](C)(C)CC1CCC(C[N+](C)(C)C)C1=NO.[I-] | 0 |
C[N+](C)(C)CC1CCCC1=NOC(=O)c1ccccc1.[I-] | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC.[NaH] | 0 |
COC(CN1C=C(Sc2ccccc2)CC1)OC | 0 |
COC(=O)C1=CCS(=O)(=O)C1 | 0 |
CC=C(I)CBr | 0 |
CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl | 0 |
CC1NCCc2c1[nH]c1cc(O)ccc21.Cl | 0 |
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1 | 0 |
CC1CCC2(C(=O)O)CCC3(COC(=O)C=Cc4ccc(O)cc4)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C | 0 |
CCOC1=C2C(C)(CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C23C)C(c2ccoc2)C1=O | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CCC3C(CO)CC(O)C(=O)C(C)(C)O)C12C | 0 |
CC1CCC2(NC1)OC1CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C1C2C | 0 |
Cc1nccc2c1[nH]c1cc(O)ccc12.Cl | 0 |
OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 | 0 |
OCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 | 0 |
COc1ccc(-c2cc(-c3ccc4c(c3)CC(C)O4)nc(N)n2)cc1 | 0 |
CC1(O)CCC23CC1CC2CC(OC(=O)c1ccccc1)C1C(C)(C(=O)O)CCCC13C | 0 |
Br.c1cc2cc(c1)CNCCNCCNCc1cccc(c1)CNCCNCCNC2 | 0 |
CCNCCCCNCCCCNCCCCNCCCCNCC.Cl | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCC(=O)O | 0 |
O=C1CCN2C(=N1)Nc1cccc3cccc2c13 | 0 |
COC1OC(COC(=O)c2ccccc2)CC1F | 0 |
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O | 0 |
O=C(C=Cc1cccc2ccccc12)c1cccc2ccccc12 | 0 |
Cc1ccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 | 0 |
O=C(C=Cc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 | 0 |
O=C(C=Cc1ccccc1Cl)c1cccc2ccccc12 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccncc1 | 0 |
O=C(C=Cc1cccc2ccccc12)c1ccccc1Cl | 0 |
Cc1ccc(C(=O)C=Cc2ccco2)cc1 | 0 |
COc1cc(C(=O)C=Cc2ccccc2O)ccc1O | 0 |
Cc1ccc(C(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1 | 0 |
Cc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1 | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1 | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)c1cccc2ccccc12 | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 | 0 |
Cc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)cc1 | 0 |
O=C(C=Cc1cc(Cl)cc(Cl)c1O)c1cccc(O)c1 | 0 |
Nc1ccccc1C(=O)C=Cc1c(O)ccc2ccccc12 | 0 |
COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccc(Cl)cc3)nc2C)cc1OC | 0 |
Cc1[nH]c(=N)sc1C(=O)C=Cc1ccc2c(c1)OCO2 | 0 |
Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc1C(=O)C=Cc1ccccc1[N+](=O)[O-] | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)C=Cc3ccc(Cl)cc3Cl)s2)cc1 | 0 |
Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(=O)C=Cc1ccc(N(C)C)cc1 | 0 |
COc1cc(C=CC(=O)c2sc(Nc3ccccc3)nc2C)ccc1O | 0 |
COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC | 0 |
Cc1nc(NC(=O)CCCCCCCCC(=O)Nc2nc(C)c(C(=O)C=Cc3ccc(C=CC(=O)c4sc(=N)[nH]c4C)cc3)s2)sc1C(=O)C=Cc1ccc(C=CC(=O)c2sc(=N)[nH]c2C)cc1 | 0 |
COc1ccc(C=CC(=O)c2sc(Nc3ccc([N+](=O)[O-])cc3)nc2C)cc1 | 0 |
COc1ccc(C=CC(=O)c2sc(=N)[nH]c2C)cc1 | 0 |
Cc1[nH]c(=N)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccccc1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(Cl)c(Cl)c2)s1 | 0 |
CCOc1ccc(C=CC(=O)c2sc(NNC(C)=O)nc2C)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(NC(C)=O)cc2)s1 | 0 |
CC(=O)NNc1ncc(C(=O)C=Cc2ccccc2C)s1 | 0 |
COc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1OC | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(Cl)cc2)s1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc(Cl)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(N(C)C)cc2)s1 | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(-c3nc(C)c(C(=O)C=Cc4ccc(NC(C)=O)cc4)s3)nc2C)cc1 | 0 |
Cc1nc(-c2cccnc2)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC(=O)c1sc(-c2nc(C)c(C(=O)C=Cc3ccc(C=CC(=O)c4sc(-c5nc(C)c(C(C)=O)s5)nc4C)cc3)s2)nc1C | 0 |
Cc1nc(C(N)=S)sc1C(=O)C=Cc1c(O)ccc2ccccc12 | 0 |
Cc1nc(-c2nc(C)c(C(=O)C=Cc3ccc(N(C)C)cc3)s2)sc1C(=O)C=Cc1ccc(N(C)C)cc1 | 0 |
Cc1ccc(C=CC(=O)c2sc(-c3nc(C)c(C(=O)C=Cc4ccc(C)cc4)s3)nc2C)cc1 | 0 |
Cc1ccc(C=CC(=O)c2sc(C(N)=S)nc2C)cc1 | 0 |
COc1ccc(C=CC(=O)c2sc(-c3cccnc3)nc2C)cc1 | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(C(N)=S)nc2C)cc1 | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(-c3cccnc3)nc2C)cc1 | 0 |
COc1ccccc1C=CC(=O)c1sc(-c2cccnc2)nc1C | 0 |
Cc1ccc(C=CC(=O)c2sc(-c3cccnc3)nc2C)cc1 | 0 |
Cc1nc(-c2cccnc2)sc1C(=O)C=Cc1ccc(Cl)cc1Cl | 0 |
Cc1nc(C(N)=S)sc1C(=O)C=Cc1cccc(O)c1 | 0 |
COc1cc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)ccc1O | 0 |
Cc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | 0 |
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=Cc1ccc(Cl)c(Cl)c1 | 0 |
COc1cc(C=CC(=O)c2sc(NNC(C)=O)nc2C)ccc1O | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccccc2Cl)s1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(C=CC(=O)c3sc(NNC(C)=O)nc3C)cc2)s1 | 0 |
COc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)s1 | 1 |
CCN1C(c2ccc(Cl)cc2)=NN2C(C)=CC(C)(C)N=C12 | 0 |
CC1=CC(C)(C)N=C2SC(c3ccc(Cl)cc3)=NN12 | 0 |
CC1=Nn2c(nnc2-c2cccc(N)c2)NC(C)(C)C1 | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccc(N)cc1 | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccc(Cl)cc1 | 0 |
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