SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=[N+]([O-])c1cccc(C2Nc3ccccc3CO2)c1 | tartarus_docking_4lde |
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccc1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(-n2ncc3cccnc32)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2cccnc2)c1 | tartarus_docking_4lde |
O=C1CC2(CC(=O)N1CCc1c[nH]c3ccccc13)OCCO2 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc2nc(-c3ccccc3[N+](=O)[O-])[nH]c2c1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
Cc1cc([N+](=O)[O-])ccc1P(=O)(O)c1ccc([N+](=O)[O-])cc1C | tartarus_docking_4lde |
O=C(NC(CSC(c1ccccc1)c1ccccc1)C(=O)O)Oc1ccccc1 | tartarus_docking_4lde |
O=C(O)C(c1ccccc1)P(=O)(c1ccccc1)N1CCCCC1 | tartarus_docking_4lde |
Cc1ccccc1N1CCN(C(=O)CCOc2ccccc2)CC1 | tartarus_docking_4lde |
O=C(CN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 | tartarus_docking_4lde |
O=c1[nH]c2c(/N=C/c3ccc4c(c3)OCO4)cc(Br)cc2c2ccccc12 | tartarus_docking_4lde |
CC(=O)NC(CC(=O)Nc1cccc2c1-c1ccccc1C2=O)C(=O)O | tartarus_docking_4lde |
CC(=O)N1CC/C(=C\c2ccc(Cl)c(Cl)c2)C1=O | tartarus_docking_4lde |
CC12CCC3c4ccc(O)cc4CCC3C1C/C(=C\C(=O)O)C2O | tartarus_docking_4lde |
O=C1Nc2ccccc2Nc2nc3cccccc-3c21 | tartarus_docking_4lde |
COc1ccc(S(=O)(=O)N/N=C/CN2C(=O)c3ccccc3C2=O)cc1OC | tartarus_docking_4lde |
COc1cccc(/C=N/n2c(Cc3ccccc3)n[nH]c2=O)c1 | tartarus_docking_4lde |
CC(C)c1ccc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C1c2ccccc2CC/C(=N\O)C1c1ccccc1 | tartarus_docking_4lde |
C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1C | tartarus_docking_4lde |
C(=N/N1CCCCCC1)\c1ccc(OCc2ccccc2)cc1 | tartarus_docking_4lde |
CC(/C(=N/O)c1ccccc1)N1C(=O)c2ccccc2C1=O | tartarus_docking_4lde |
O=C(CC/C(CC(=O)c1ccc(Cl)cc1)=N\O)Nc1cccc(Cl)c1 | tartarus_docking_4lde |
N/C(=N\S(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1 | tartarus_docking_4lde |
OC12CCCCC1Oc1ccc3ccccc3c12 | tartarus_docking_4lde |
Cc1ccc(NC(=O)Nc2ccccc2Cl)c(C)c1 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(S(C)(=O)=O)cc1-2 | tartarus_docking_4lde |
CC(=O)C1(C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1 | tartarus_docking_4lde |
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCC1 | tartarus_docking_4lde |
CCC(OC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccco1 | tartarus_docking_4lde |
COc1ccccc1OC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)OC1CCCC1 | tartarus_docking_4lde |
CN(C(=O)OCc1ccccc1)c1ccc(C(=O)NC(CC(=O)O)CC(=O)O)cc1 | tartarus_docking_4lde |
O=C(O)c1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2 | tartarus_docking_4lde |
CC(=O)Nc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 | tartarus_docking_4lde |
O=C(Cc1ccccc1[N+](=O)[O-])NCCc1ccc2c(c1)OCO2 | tartarus_docking_4lde |
O=C(Cc1ccc([N+](=O)[O-])cc1)NCCc1ccc2c(c1)OCO2 | tartarus_docking_4lde |
O=C(O)c1cc(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c1 | tartarus_docking_4lde |
O=C(Nc1ccccc1)Oc1ccc2ccccc2c1 | tartarus_docking_4lde |
CCOC(=O)c1oc2cc(OS(=O)(=O)c3ccc(C)cc3)cc(C)c2c1C | tartarus_docking_4lde |
CC(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 | tartarus_docking_4lde |
CNC(=O)c1cccc2c1-c1ccccc1C2=O | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cccs2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccccc1)c1nccc2ccccc12 | tartarus_docking_4lde |
Cc1cc(=O)[nH]c(O)c1C(=O)CC(=O)c1ccccc1 | tartarus_docking_4lde |
O=C(CNC(=O)c1ccccc1C(=O)O)c1ccccc1 | tartarus_docking_4lde |
O=C(OCC1OCOC1C1OCOC1COC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
CC(=O)c1cn(Cc2ccccc2)c2ccccc12 | tartarus_docking_4lde |
CC(=O)N1C=C2CCC3c4ccccc4NC3C2CC1 | tartarus_docking_4lde |
O=C(NC1CCCCCCC1O)c1ccccc1 | tartarus_docking_4lde |
O=C(CC(c1ccccc1)C1C(=O)C12CCCC2)c1ccccc1 | tartarus_docking_4lde |
O=C(CCC(O)(c1ccccc1)c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 | tartarus_docking_4lde |
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | tartarus_docking_4lde |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | tartarus_docking_4lde |
CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12 | tartarus_docking_4lde |
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 | tartarus_docking_4lde |
Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 | tartarus_docking_4lde |
O=C1c2ccccc2-c2cccc3cccc1c23 | tartarus_docking_4lde |
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 | tartarus_docking_4lde |
O=c1oc2cc(O)ccc2c2[nH]c3cc(O)ccc3c12 | tartarus_docking_4lde |
O/N=C1\CC(c2ccccc2)Oc2ccccc21 | tartarus_docking_4lde |
CC1(C)OC(=O)C(C#N)=C1/C=C1\OC(=O)c2ccccc21 | tartarus_docking_4lde |
CCOC(=O)C(C)(C)Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 | tartarus_docking_4lde |
O=C1C/C(=C\c2ccccc2)C(=O)c2ccccc2N1 | tartarus_docking_4lde |
CC(=O)Oc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC(C)=O | tartarus_docking_4lde |
O=c1oc2c/c(=C\c3ccccc3)c(=O)c3cccc1c3-2 | tartarus_docking_4lde |
O=C1NC(=S)N/C1=C\c1ccc(Sc2ccccc2C(=O)O)s1 | tartarus_docking_4lde |
COC(=O)c1ccc(/C=C/c2cc(O)ccc2O)cc1 | tartarus_docking_4lde |
O=C1/C(=C/c2cccc(Br)c2)Cc2ccccc21 | tartarus_docking_4lde |
O=C1/C(=C/c2cccc(Cl)c2)CCCc2ccccc21 | tartarus_docking_4lde |
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCCc2ccccc21 | tartarus_docking_4lde |
COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)C2 | tartarus_docking_4lde |
CC(C)C(C/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C | tartarus_docking_4lde |
CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)C(C)C | tartarus_docking_4lde |
COc1cc(NC(C)=O)ccc1-c1nnc(/C=C/c2ccccc2)o1 | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(/C=C/c2ccc(O)cc2)cc1 | tartarus_docking_4lde |
O=C(/C=c1\oc(=O)/c(=C/C(=O)c2ccccc2)oc1=O)c1ccccc1 | tartarus_docking_4lde |
COc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2 | tartarus_docking_4lde |
O=c1c(Cc2ccccc2)nnc2s/c(=C/c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n12 | tartarus_docking_4lde |
C=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)OCCN2CCCCC2)cc1 | tartarus_docking_4lde |
Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccccc1)C(=O)N2 | tartarus_docking_4lde |
COC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1 | tartarus_docking_4lde |
O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1 | tartarus_docking_4lde |
CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | tartarus_docking_4lde |
C(=C/c1nc2ccccc2[nH]1)\c1nc2ccccc2[nH]1 | tartarus_docking_4lde |
CC(=O)Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
OCCN(CCO)c1cc(/C=C/c2ccnc3ccccc23)nc2ccccc12 | tartarus_docking_4lde |
COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 | tartarus_docking_4lde |
C=Cn1c([N+](=O)[O-])cnc1/C=C/c1ccc(C(=O)N(CC)CC)cc1 | tartarus_docking_4lde |
O/N=C(/CCc1ccc(Cl)cc1)c1ccccc1 | tartarus_docking_4lde |
Nc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 | tartarus_docking_4lde |
O=c1cc(/C=C/c2ccccc2)cccc1O | tartarus_docking_4lde |
Nc1cc(C(F)(F)F)ccc1/C(=C/c1ccc(Cl)cc1)C(=O)O | tartarus_docking_4lde |
O=C1OCC/C1=C\c1ccc(/C=C2\CCOC2=O)cc1 | tartarus_docking_4lde |
O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc(Br)ccc1O | tartarus_docking_4lde |
O=C(NC(C(=O)O)C(O)c1cn(C(=O)OCc2ccccc2)cn1)OCc1ccccc1 | tartarus_docking_4lde |
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