{"atc_classifications": [], "availability_type": null, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": 1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": 0, "helm_notation": null, "inorganic_flag": 0, "max_phase": "2.0", "molecule_chembl_id": "CHEMBL412262", "molecule_hierarchy": {"active_chembl_id": "CHEMBL412262", "molecule_chembl_id": "CHEMBL412262", "parent_chembl_id": "CHEMBL412262"}, "molecule_properties": {"alogp": "4.76", "aromatic_rings": 3, "full_molformula": "C23H20Cl2N4O2S", "full_mwt": "487.41", "hba": 3, "hbd": 1, "heavy_atoms": 32, "mw_freebase": "487.41", "np_likeness_score": "-0.88", "num_ro5_violations": 0, "psa": "74.13", "qed_weighted": "0.43", "ro3_pass": "N", "rtb": 4}, "molecule_structures": {"canonical_smiles": "CN/C(=N\\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1", "molfile": "\n RDKit 2D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 15.0562 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3417 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3417 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0562 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7707 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7707 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6273 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8736 -2.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3216 -3.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7341 -4.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5410 -3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7021 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3152 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1436 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3590 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7459 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9174 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1874 0.5286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3986 -4.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8835 -5.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5781 -4.8668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5479 -6.2016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0329 -6.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7510 -5.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1354 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6973 -7.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1822 -8.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0027 -8.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3383 -7.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8534 -6.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4876 -8.8714 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9947 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 1 6 2 0\n 2 3 2 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 7 3 1 1\n 7 8 1 0\n 7 11 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 1 0\n 8 12 1 0\n 12 13 1 0\n 12 17 2 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 15 18 1 0\n 10 19 1 0\n 19 20 2 0\n 19 21 1 0\n 20 22 1 0\n 22 23 1 0\n 22 24 2 0\n 22 25 2 0\n 23 26 1 0\n 23 30 2 0\n 26 27 2 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 28 31 1 0\n 21 32 1 0\nM END\n> \nCHEMBL412262\n\n> \nIBIPINABANT", "standard_inchi": "InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1", "standard_inchi_key": "AXJQVVLKUYCICH-OAQYLSRUSA-N"}, "molecule_synonyms": [{"molecule_synonym": "BMS-646256", "syn_type": "RESEARCH_CODE", "synonyms": "BMS-646256"}, {"molecule_synonym": "Ibipinabant", "syn_type": "USAN", "synonyms": "Ibipinabant"}, {"molecule_synonym": "Ibipinabant", "syn_type": "INN", "synonyms": "IBIPINABANT"}, {"molecule_synonym": "Ibipinabant", "syn_type": "OTHER", "synonyms": "IBIPINABANT"}, {"molecule_synonym": "SLV-319", "syn_type": "RESEARCH_CODE", "synonyms": "SLV-319"}, {"molecule_synonym": "Slv319", "syn_type": "OTHER", "synonyms": "SLV319"}], "molecule_type": "Small molecule", "natural_product": 1, "oral": false, "orphan": 0, "parenteral": false, "polymer_flag": 0, "pref_name": "IBIPINABANT", "prodrug": 0, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": "-nab-", "usan_stem_definition": "cannabinol derivatives: CB (e.g., CB, CB2, etc.) cannabinoid receptor antagonists", "usan_substem": "-nab- (-nabant)", "usan_year": 2007, "veterinary": 0, "withdrawn_flag": false}