Search is not available for this dataset
ligand_id stringlengths 12 15 ⌀ | raw_mol unknown | xtb_local_min_mol unknown | xtb_local_min_energy float64 -1,858,015.73 -244,584.43 ⌀ | crest_global_min_mol unknown | crest_global_min_energy float64 -1,858,014.42 -244,584.7 ⌀ | SMILES stringlengths 37 352 ⌀ |
|---|---|---|---|---|---|---|
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02Z_3RZB_A_458 | "776t3gAAAAAQAAAAAgAAAAAAAAAaAAAAAAAAAIABBgAIAAAAAAcACAAAAAAQAAgAAAAABwAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF0IBAAABAAAAAQAAAAAavPS8QiVGn0Lhekj... | "776t3gAAAAAQAAAAAgAAAAAAAAAaAAAAAAAAAIABBgAIAAAAAAcACAAAAAAQAAgAAAAABwAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF0IBAAABAAAAAQAAAAAabNZzQCPDXTxNeMC... | -677,769.438203 | "776t3gAAAAAQAAAAAgAAAAAAAAAaAAAAAAAAAIABBgAIAAAAAAcACAAAAAAQAAgAAAAABwAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF0IBAAABAAAAAQAAAAAaR+i8QtZYn0KjpEj... | -677,769.719462 | [H]c1c([H])c([H])c(N([H])C2=[S+]/C(=C(/[O-])N([H])[H])C(N([H])[H])=N2)c([H])c1[H] |
03K_4EK5_A_300 | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABBwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAgACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABBwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAgACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -572,300.591956 | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABBwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAgACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -572,300.972592 | [H]c1c([H])c(C(=O)N([H])c2nn([H])c(C3([H])C([H])([H])C3([H])[H])c2[H])c([H])c([H])c1C(=O)N([H])[H] |
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03Z_3RAK_A_497 | "776t3gAAAAAQAAAAAgAAAAAAAAAnAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAAEAAIAAAAAAYACAAAAAAHAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | null | -1,167,221.592179 | "776t3gAAAAAQAAAAAgAAAAAAAAAnAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAAEAAIAAAAAAYACAAAAAAHAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | null | [H]c1c([H])c([H])c(/C([O-])=C2\[S+]=C(N([H])c3c([H])c([H])c(S(=O)(=O)N([H])[H])c([H])c3[H])N=C2N([H])[H])c([H])c1[H] |
044_3U6I_A_1 | "776t3gAAAAAQAAAAAgAAAAAAAABDAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAA... | null | -1,164,475.751108 | "776t3gAAAAAQAAAAAgAAAAAAAABDAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAA... | null | [H]O[C@]([H])(C([H])([H])[H])C([H])([H])n1c(C([H])([H])[H])c(C(=O)N([H])c2c([H])c([H])c(Oc3c([H])c([H])nc4c([H])c(OC([H])([H])[H])c([H])c([H])c34)c(F)c2[H])c(=O)n1-c1c([H])c([H])c([H])c([H])c1[H] |
04Z_3RAL_A_499 | "776t3gAAAAAQAAAAAgAAAAAAAAArAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAAEAAIAAAAAAYACAAAAAAHAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAArAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAAEAAIAAAAAAYACAAAAAAHAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -1,239,133.353156 | "776t3gAAAAAQAAAAAgAAAAAAAAArAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAAEAAIAAAAAAYACAAAAAAHAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -1,239,135.419597 | [H]c1c([H])c(OC([H])([H])[H])c([H])c(/C([O-])=C2\[S+]=C(N([H])c3c([H])c([H])c(S(=O)(=O)N([H])[H])c([H])c3[H])N=C2N([H])[H])c1[H] |
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06Z_3RJC_A_450 | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABCQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABCQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -850,399.560808 | "776t3gAAAAAQAAAAAgAAAAAAAAAiAAAAAAAAAIABCQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAABAACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -850,399.753108 | [H]c1c([H])c([H])c(C(=O)c2sc(N([H])c3c([H])c([H])c([H])c(F)c3[H])nc2N([H])[H])c([H])c1[H] |
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