{"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": "CHEMBL4066423", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4066423", "molecule_chembl_id": "CHEMBL4066423", "parent_chembl_id": "CHEMBL4066423"}, "molecule_properties": {"alogp": "2.96", "aromatic_rings": 2, "full_molformula": "C25H28N4O3", "full_mwt": "432.52", "hba": 7, "hbd": 1, "heavy_atoms": 32, "mw_freebase": "432.52", "np_likeness_score": "-0.42", "num_ro5_violations": 0, "psa": "89.69", "qed_weighted": "0.74", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cncc(C#N)c2)C3)ccc2c1COC2=O", "molfile": "\n RDKit 2D\n\n 32 36 0 0 0 0 0 0 0 0999 V2000\n 23.1785 -22.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1743 -23.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.9503 -24.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.4340 -23.3462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 23.9569 -22.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9437 -22.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.6534 -21.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.6505 -20.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9419 -20.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2357 -21.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2369 -20.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4564 -20.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9727 -21.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4544 -21.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2050 -19.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3617 -22.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.0688 -21.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.7771 -22.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9435 -22.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3630 -22.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 21.7744 -22.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.4787 -23.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1888 -22.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.4800 -21.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.2480 -23.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.6524 -24.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.4688 -24.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.8818 -23.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.4724 -22.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 25.6573 -22.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 26.8760 -24.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2807 -25.4820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 1 1 0\n 10 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 11 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 10 1 0\n 12 15 2 0\n 7 16 1 0\n 16 17 1 0\n 17 18 1 0\n 6 19 1 0\n 16 20 1 6\n 18 21 1 0\n 18 24 1 0\n 21 22 1 0\n 22 1 1 0\n 1 23 1 0\n 23 24 1 0\n 25 26 2 0\n 26 27 1 0\n 27 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 25 1 0\n 4 25 1 0\n 31 32 3 0\n 27 31 1 0\nM END\n> \nCHEMBL4066423\n\n> \nNone", "standard_inchi": "InChI=1S/C25H28N4O3/c1-17-20(2-3-21-22(17)15-32-24(21)31)23(30)14-28-7-4-25(5-8-28)6-9-29(16-25)19-10-18(11-26)12-27-13-19/h2-3,10,12-13,23,30H,4-9,14-16H2,1H3/t23-/m0/s1", "standard_inchi_key": "OMUJSEKWXVIZOY-QHCPKHFHSA-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}