{"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": "CHEMBL1382714", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1382714", "molecule_chembl_id": "CHEMBL1382714", "parent_chembl_id": "CHEMBL1382714"}, "molecule_properties": {"alogp": "3.39", "aromatic_rings": 3, "full_molformula": "C16H14FN3O2S", "full_mwt": "331.37", "hba": 5, "hbd": 1, "heavy_atoms": 23, "mw_freebase": "331.37", "np_likeness_score": "-2.89", "num_ro5_violations": 0, "psa": "60.06", "qed_weighted": "0.70", "ro3_pass": "N", "rtb": 6}, "molecule_structures": {"canonical_smiles": "O=C(CSc1nccn1Cc1ccco1)Nc1cccc(F)c1", "molfile": "\n     RDKit          2D\n\n 23 25  0  0  0  0  0  0  0  0999 V2000\n   -2.0180   -3.1010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5544   -1.0385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.6972   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5890   -2.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.4861   -3.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8187   -4.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1254   -3.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7324   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6576   -2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0381   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.4423   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6256   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5890   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3035   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8399   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.1097   -2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8399   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5544   -1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5544   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.5222   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.7771   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2689   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2689   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  8  1  0\n  1 14  1  0\n  2 18  1  0\n  3 11  1  0\n  3 20  1  0\n  4 13  2  0\n  5  8  1  0\n  5  9  1  0\n  5 10  1  0\n  6  8  2  0\n  6 12  1  0\n  7 13  1  0\n  7 15  1  0\n  9 11  1  0\n 10 12  2  0\n 11 16  2  0\n 13 14  1  0\n 15 17  2  0\n 15 19  1  0\n 16 21  1  0\n 17 18  1  0\n 18 22  2  0\n 19 23  2  0\n 20 21  2  0\n 22 23  1  0\nM  END\n> <chembl_id>\nCHEMBL1382714\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C16H14FN3O2S/c17-12-3-1-4-13(9-12)19-15(21)11-23-16-18-6-7-20(16)10-14-5-2-8-22-14/h1-9H,10-11H2,(H,19,21)", "standard_inchi_key": "QLARCXMPKMODJL-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}