{"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": "CHEMBL99731", "molecule_hierarchy": {"active_chembl_id": "CHEMBL99731", "molecule_chembl_id": "CHEMBL99731", "parent_chembl_id": "CHEMBL99731"}, "molecule_properties": {"alogp": "3.68", "aromatic_rings": 3, "full_molformula": "C19H18N2O2S", "full_mwt": "338.43", "hba": 4, "hbd": 2, "heavy_atoms": 24, "mw_freebase": "338.43", "np_likeness_score": "-0.19", "num_ro5_violations": 0, "psa": "50.36", "qed_weighted": "0.77", "ro3_pass": "N", "rtb": 3}, "molecule_structures": {"canonical_smiles": "COc1ccc2sc3c(c2c1)NC[C@H](Cc1ccccc1)NC3=O", "molfile": "\n     RDKit          2D\n\n 25 28  0  0  1  0  0  0  0  0999 V2000\n   -0.4625   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9458    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9458   -1.3042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3667   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7333   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7333    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7333   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9042   -0.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4458    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6917   -1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7542    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4458   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0250    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1583   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5792    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1583   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9917    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8833    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8167    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5792    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8750    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9875    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2292    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8167    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1667    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  3  1  1  0\n  4  1  1  0\n  5  2  1  0\n  6  2  1  0\n  7  3  1  0\n  8  4  1  0\n  9  5  2  0\n 10  4  2  0\n 11  8  1  0\n 12  7  2  0\n 13  6  1  0\n 14  9  1  0\n 11 15  1  6\n 16 12  1  0\n 17 15  1  0\n 18 14  1  0\n 19 17  2  0\n 20 17  1  0\n 21 18  1  0\n 22 20  2  0\n 23 19  1  0\n 24 22  1  0\n 11 25  1  1\n  7  5  1  0\n 13 11  1  0\n 14 16  2  0\n 23 24  2  0\nM  END\n> <chembl_id>\nCHEMBL99731\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)21-13(11-20-17)9-12-5-3-2-4-6-12/h2-8,10,13,20H,9,11H2,1H3,(H,21,22)/t13-/m0/s1", "standard_inchi_key": "UVTHKAJHOGEFPT-ZDUSSCGKSA-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}