{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL5020684", "molecule_hierarchy": {"active_chembl_id": "CHEMBL5020684", "molecule_chembl_id": "CHEMBL5020684", "parent_chembl_id": "CHEMBL5020684"}, "molecule_properties": {"alogp": "0.66", "aromatic_rings": 1, "full_molformula": "C11H16N4", "full_mwt": "204.28", "hba": 4, "hbd": 0, "heavy_atoms": 15, "mw_freebase": "204.28", "np_likeness_score": "-2.42", "num_ro5_violations": 0, "psa": "33.95", "qed_weighted": "0.66", "ro3_pass": "N", "rtb": 5}, "molecule_structures": {"canonical_smiles": "C#CCN(Cc1nncn1C)CC1CC1", "molfile": "Compound 2124\n     RDKit          2D\n\n 15 16  0  0  0  0  0  0  0  0999 V2000\n    0.0000   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4522   -0.2952   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1653    1.4995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1961    1.0154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1925    2.1252   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4758    2.2551   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4876    3.6011   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7864    1.5113   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7982    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0969    2.2669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5113   -0.7202   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.4075    1.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2243   -1.4640   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.9188    1.5349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.1631    0.2361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  1  3  2  0\n  2  4  2  0\n  3  5  1  0\n  3  6  1  0\n  5  7  1  0\n  6  8  1  0\n  8  9  1  0\n  8 10  1  0\n  9 11  1  0\n 10 12  1  0\n 11 13  3  0\n 12 14  1  0\n 12 15  1  0\n  4  5  1  0\n 14 15  1  0\nM  END\n> <chembl_id>\nCHEMBL5020684\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C11H16N4/c1-3-6-15(7-10-4-5-10)8-11-13-12-9-14(11)2/h1,9-10H,4-8H2,2H3", "standard_inchi_key": "QDJXXLLDJPPXQB-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Unknown", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}