{"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": "CHEMBL3440064", "molecule_hierarchy": {"active_chembl_id": "CHEMBL3440064", "molecule_chembl_id": "CHEMBL3440064", "parent_chembl_id": "CHEMBL3440064"}, "molecule_properties": {"alogp": "2.64", "aromatic_rings": 3, "full_molformula": "C18H18N4O2", "full_mwt": "322.37", "hba": 4, "hbd": 1, "heavy_atoms": 24, "mw_freebase": "322.37", "np_likeness_score": "-1.63", "num_ro5_violations": 0, "psa": "71.11", "qed_weighted": "0.80", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "O=C(c1ccc2[nH]cnc2c1)N1CCC(Oc2ccccn2)CC1", "molfile": "\n     RDKit          2D\n\n 24 27  0  0  0  0  0  0  0  0999 V2000\n   -4.6549    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9282    3.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.9331    5.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6365    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3350    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3301    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6383    7.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3399    8.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3395    9.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0403   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2586    9.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2583    8.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0409    7.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0028    1.5132    0.0000 C   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  1  0\n  6  7  1  0\n  7  8  1  0\n  8  3  1  0\n  6  9  1  0\n  9 10  1  0\n 10 11  2  0\n 11 12  1  0\n 12 13  2  0\n 13 14  1  0\n 14 15  2  0\n 15 10  1  0\n  2 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  1  0\n 21 22  2  0\n 22 23  1  0\n 23 19  1  0\n 23 24  2  0\n 24 16  1  0\nM  END\n> <chembl_id>\nCHEMBL3440064\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C18H18N4O2/c23-18(13-4-5-15-16(11-13)21-12-20-15)22-9-6-14(7-10-22)24-17-3-1-2-8-19-17/h1-5,8,11-12,14H,6-7,9-10H2,(H,20,21)", "standard_inchi_key": "OELHFZCAFFOMGH-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}