{"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": "CHEMBL3440096", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3440096", "molecule_chembl_id": "CHEMBL3440096", "parent_chembl_id": "CHEMBL3440096"}, "molecule_properties": {"alogp": "0.74", "aromatic_rings": 2, "full_molformula": "C14H17N5O2", "full_mwt": "287.32", "hba": 6, "hbd": 0, "heavy_atoms": 21, "mw_freebase": "287.32", "np_likeness_score": "-2.25", "num_ro5_violations": 0, "psa": "73.14", "qed_weighted": "0.83", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "O=C(Cn1cccn1)N1CCC(Oc2cnccn2)CC1", "molfile": "\n     RDKit          2D\n\n 21 23  0  0  0  0  0  0  0  0999 V2000\n    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8933   -3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4984   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2484   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2447   -3.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.2007    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.4972    0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -6.4920   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8939   -0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  2  3  1  0\n  3  4  1  0\n  4  5  1  0\n  5  6  2  0\n  6  7  1  0\n  7  8  2  0\n  8  4  1  0\n  2  9  1  0\n  9 10  1  0\n 10 11  1  0\n 11 12  1  0\n 12 13  1  0\n 13 14  1  0\n 14  9  1  0\n 12 15  1  0\n 15 16  1  0\n 16 17  2  0\n 17 18  1  0\n 18 19  2  0\n 19 20  1  0\n 20 21  2  0\n 21 16  1  0\nM  END\n> <chembl_id>\nCHEMBL3440096\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C14H17N5O2/c20-14(11-19-7-1-4-17-19)18-8-2-12(3-9-18)21-13-10-15-5-6-16-13/h1,4-7,10,12H,2-3,8-9,11H2", "standard_inchi_key": "QFOYGZNTKATHJI-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "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}