smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C1CCC=C(C(=O)O)CCC2C1CC2(C)C | 0 |
CSc1ncnc2c1cnn2CCCCO | 0 |
CNc1ncnc2c1cnn2CCCCO | 0 |
COC1(OC)c2occc2C(=N)c2ccc(=O)oc21 | 0 |
CC(=O)NCCCCN(CCCNC(C)=O)C(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12 | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc12 | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccc([N+](=O)[O-])cc3nc12 | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccc([N+](=O)[O-])cc3nc12 | 0 |
COc1cccc2c(NNc3ccccc3)c3ccc([N+](=O)[O-])cc3nc12 | 0 |
COc1cccc2c(NNc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3nc12 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c2c1 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2c1 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccccc3)c2c1 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccc(Cl)cc3)c2c1 | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccc([N+](=O)[O-])cc3)c2c1 | 0 |
O=C1CCCCCC1=Cc1ccccc1 | 0 |
COc1ccc(C=C2CCCCCC2=O)cc1 | 0 |
COc1cccc(C=C2CCCCCC2=O)c1 | 0 |
Cc1ccc(C=C2CCCCCC2=O)cc1 | 0 |
Cc1cccc(C=C2CCCCCC2=O)c1 | 0 |
O=C1CCCCCC1=Cc1ccc(Cl)cc1 | 0 |
O=C1CCCCCC1=Cc1cccc(Cl)c1 | 0 |
O=C1CCCCCC1=Cc1ccc(F)cc1 | 0 |
O=C1CCCCCC1=Cc1cccc(F)c1 | 0 |
O=C1CCCCCC1=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=C1CCCCCC1=Cc1cccc([N+](=O)[O-])c1 | 0 |
CN(C)c1ccc(C=C2CCCCCC2=O)cc1 | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2ccccc2)cc1 | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(C=CC(=O)c2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1 | 0 |
CN(C)Cc1cc(C=CC(=O)c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O.Cl | 0 |
CN(C)Cc1cc(C=CC(=O)c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(CNC(=S)NCc2cccc(CNC(=S)NCc3ccccc3)c2)cc1 | 0 |
Cc1ccccc1C(O)(c1nccn1C)c1nccn1C | 0 |
CCc1c(CNC2=NCCN2)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1.Cl | 0 |
CCc1c(CN)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1.Cl | 0 |
Cc1cn(C2CC(N)C(CN)O2)c(=O)[nH]c1=O | 0 |
O=[N+]([O-])c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | 0 |
CN(C)c1n2c3cc([N+](=O)[O-])ccc3[n+]3c(N(C)C)n4ccccc4c3c2c2cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-] | 0 |
Cc1cc2c(cc1C)[n+]1c(N(C)C)n3ccccc3c1c1c3cccc[n+]3c(N(C)C)n21.[O-][Cl+3]([O-])([O-])[O-] | 0 |
COC(=O)[n+]1cc2c3ccccn3c(N(C)C)[n+]2c2ccccc21.[O-][Cl+3]([O-])([O-])[O-] | 0 |
COC(=O)c1ccn2c(N(C)C)[n+]3ccc(C(=O)OC)cc3c2c1.[O-][Cl+3]([O-])([O-])[O-] | 0 |
O=C(O)C(F)(F)F.c1ccc2cc(CNCCCCNCCCNCc3ccc4ccccc4c3)ccc2c1 | 0 |
O=C(O)C(F)(F)F.c1ccc(CNCCCCNCCCNCc2ccccc2)cc1 | 0 |
O=C(OCc1ccccc1)N(CCCCN(CCCNCc1ccccc1)C(=O)OCc1ccccc1)CCCNCc1ccccc1 | 0 |
O=C(O)C(F)(F)F.c1ccc(CNCCCNCCCCNCCCNCc2ccccc2)cc1 | 0 |
CCOC(=O)C(C)c1nc2cc(N3CCOCC3)c(F)cc2nc1O | 0 |
CCOC(=O)C(C)c1nc2cc(F)c(N3CCOCC3)cc2nc1O | 0 |
CCOC(=O)c1nc2cc(N3CCOCC3)c(F)cc2nc1O | 0 |
CCOC(=O)c1nc2cc(F)c(N3CCOCC3)cc2nc1O | 0 |
Clc1c2ncccc2cc2nn[nH]c12 | 0 |
CCOC(=O)c1nc2c(Cl)c3ncccc3cc2nc1O | 0 |
CC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(C)C2 | 0 |
CC(=O)Oc1c(C)c2c(c3ncccc13)OC(C)C2 | 0 |
COC1Cc2c(C)c(OC(C)=O)c3cccnc3c2O1 | 0 |
CC1(C)OC(=O)c2cc(C(=CCCO)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1 | 0 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCCCC1)c1ccccc1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=O)N1CCCCC1)c1ccccc1 | 0 |
O=C(c1ccc(Cl)cc1Cl)N(C(=O)N1CCCCC1)c1ccccc1 | 0 |
O=C(c1ccco1)N(C(=O)N1CCCCC1)c1ccccc1 | 0 |
O=C(c1cccs1)N(C(=O)N1CCCCC1)c1ccccc1 | 0 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1ccco1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1cccs1)N(C(=O)N1CCC(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)C1=S | 0 |
O=C(c1cccs1)N1CCCN(C(=O)c2cccs2)C1=S | 0 |
CC(C)(C)C(=O)N(C(=S)OCc1ccccn1)c1ccccc1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)OCc1ccccn1)c1ccccc1 | 0 |
O=C(c1ccco1)N(C(=S)OCc1ccccn1)c1ccccc1 | 0 |
O=C(c1cccs1)N(C(=S)OCc1ccccn1)c1ccccc1 | 0 |
COc1cc(C(=O)N(C(=S)OCc2ccccn2)c2ccccc2)cc(OC)c1OC | 0 |
CCOC(=O)c1c(SCc2cc(O)nc(O)n2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | 1 |
O=c1c(-c2ccccc2)c(SCc2cc(O)nc(O)n2)n(-c2ccccc2)c(=S)n1-c1ccccc1 | 0 |
CCOC(=O)CON=CC1=CC(=O)C2CC1C2(C)C | 0 |
CC1(C)C2CC1C(C=NOCC(=O)O)=CC2=O | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2 | 0 |
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 | 0 |
CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(C)C2 | 0 |
CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2 | 0 |
CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCN(C)C2 | 0 |
CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCN(C)C2 | 0 |
CN1CCc2c(sc3nc(Nc4ccccc4)n(N)c(=O)c23)C1 | 0 |
Cc1ccc(Cl)c2c(=O)c3ccc([N+](=O)[O-])cc3sc12 | 0 |
Cc1ccc(Cl)c2c(=O)c3ccc(N)cc3sc12 | 0 |
CC(=O)Nc1nc2c(=O)c3ccccc3sc2s1 | 0 |
N=c1[nH]c2c(=O)c3ccccc3sc2s1 | 0 |
CC(=O)Nc1ncc(Sc2ccccc2C(=O)O)s1 | 0 |
N=c1[nH]cc(Sc2ccccc2C(=O)O)s1 | 0 |
Cc1cn(C2OC(CO)(C(F)(F)F)C(O)C2O)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(O)C(CO)(C(F)(F)F)O2)c(=O)[nH]c1=O | 0 |
COc1ncnc2c1ncn2C1OC(CO)(C(F)(F)F)C(O)C1O | 0 |
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