{"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": "CHEMBL1369476", "molecule_hierarchy": {"active_chembl_id": "CHEMBL1369476", "molecule_chembl_id": "CHEMBL1369476", "parent_chembl_id": "CHEMBL1369476"}, "molecule_properties": {"alogp": "2.32", "aromatic_rings": 3, "full_molformula": "C13H11N5S", "full_mwt": "269.33", "hba": 6, "hbd": 1, "heavy_atoms": 19, "mw_freebase": "269.33", "np_likeness_score": "-2.26", "num_ro5_violations": 0, "psa": "56.49", "qed_weighted": "0.73", "ro3_pass": "N", "rtb": 2}, "molecule_structures": {"canonical_smiles": "Cc1ccc(-n2c(S)nnc2-c2cnccn2)cc1", "molfile": "\n     RDKit          2D\n\n 19 21  0  0  0  0  0  0  0  0999 V2000\n   -3.4127   -0.7101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9606   -0.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5481   -1.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3731   -1.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1046   -1.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4476    0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2932   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6280   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9606    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5085   -0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6751    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2461    0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3370    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.6751    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2461    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9606    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8892   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0607   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9606    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  8  1  0\n  2  7  1  0\n  2  8  1  0\n  2  9  1  0\n  3  4  1  0\n  3  7  2  0\n  4  8  2  0\n  5 10  1  0\n  5 17  2  0\n  6 13  1  0\n  6 18  2  0\n  7 10  1  0\n  9 11  2  0\n  9 12  1  0\n 10 13  2  0\n 11 14  1  0\n 12 15  2  0\n 14 16  2  0\n 15 16  1  0\n 16 19  1  0\n 17 18  1  0\nM  END\n> <chembl_id>\nCHEMBL1369476\n\n> <chembl_pref_name>\nNone", "standard_inchi": "InChI=1S/C13H11N5S/c1-9-2-4-10(5-3-9)18-12(16-17-13(18)19)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,19)", "standard_inchi_key": "QBOIIPXQBZTQPB-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}