{"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": "CHEMBL425893", "molecule_hierarchy": {"active_chembl_id": "CHEMBL425893", "molecule_chembl_id": "CHEMBL425893", "parent_chembl_id": "CHEMBL425893"}, "molecule_properties": {"alogp": "2.70", "aromatic_rings": 3, "full_molformula": "C22H23N5O3", "full_mwt": "405.46", "hba": 7, "hbd": 3, "heavy_atoms": 30, "mw_freebase": "405.46", "np_likeness_score": "0.01", "num_ro5_violations": 0, "psa": "137.24", "qed_weighted": "0.42", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C", "molfile": "\n RDKit 2D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 4.6500 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2250 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6542 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9375 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9375 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2250 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3667 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3667 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0917 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5167 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8042 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2167 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0917 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2292 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3542 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9292 0.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3500 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5042 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9417 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9417 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0667 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3667 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2125 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6417 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9417 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9250 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 6 2 0\n 3 1 1 0\n 4 1 2 0\n 5 3 2 0\n 6 4 1 0\n 7 1 1 0\n 8 3 1 0\n 9 14 1 0\n 10 11 1 0\n 11 9 1 0\n 12 19 1 0\n 13 12 3 0\n 14 7 2 0\n 15 10 1 0\n 16 28 1 0\n 17 10 2 0\n 18 5 1 0\n 19 17 1 0\n 20 16 2 0\n 21 6 1 0\n 22 15 2 0\n 23 19 2 0\n 24 16 1 0\n 25 15 1 0\n 26 8 1 0\n 27 13 1 0\n 28 30 1 0\n 29 25 1 0\n 30 27 1 0\n 2 5 1 0\n 8 9 2 0\n 23 22 1 0\nM END\n> \nCHEMBL425893\n\n> \nNone", "standard_inchi": "InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)11-15-10-14(8-9-17(15)30-2)6-4-3-5-7-18(28)29/h8-10,12H,3,5,7,11H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)", "standard_inchi_key": "WUBUIKIFZDDYMQ-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}