{"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":"CHEMBL5221067","molecule_hierarchy":{"active_chembl_id":"CHEMBL5221067","molecule_chembl_id":"CHEMBL5221067","parent_chembl_id":"CHEMBL5221067"},"molecule_properties":{"alogp":"2.82","aromatic_rings":3,"full_molformula":"C17H16N6OS","full_mwt":"352.42","hba":6,"hbd":3,"heavy_atoms":25,"mw_freebase":"352.42","np_likeness_score":"-2.62","num_ro5_violations":0,"psa":"106.49","qed_weighted":"0.67","ro3_pass":"N","rtb":4},"molecule_structures":{"canonical_smiles":"N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2","molfile":" \n     RDKit          2D\n\n 25 28  0  0  0  0  0  0  0  0999 V2000\n   -3.9402   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.2258    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5114   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5114   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.2258   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.9402   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7268   -1.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7268   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2420   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5134    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2999    1.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4173   -0.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0049   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8197   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4173    0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2320   -0.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0567   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5412   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3252   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3252   -1.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5412   -1.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3708    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9834    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7640    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9402    0.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  3  2  1  0\n  4  3  2  0\n  5  4  1  0\n  1  6  1  0\n  6  5  1  0\n  4  7  1  0\n  3  8  1  0\n  8  9  2  0\n  9  7  1  0\n 10  8  1  0\n 10 11  3  0\n  9 12  1  0\n 12 13  1  0\n 13 14  1  0\n 13 15  2  0\n 14 16  1  0\n 16 17  1  0\n 18 17  1  0\n 18 19  2  0\n 19 20  1  0\n 20 21  1  0\n 21 17  2  0\n 18 22  1  0\n 23 22  2  0\n 24 23  1  0\n 25 24  2  0\n 19 25  1  0\nM  END\n> <chembl_id>\nCHEMBL5221067\n\n> <chembl_pref_name>\nNone","standard_inchi":"InChI=1S/C17H16N6OS/c18-8-12-10-4-1-2-6-13(10)25-17(12)21-14(24)9-20-16-11-5-3-7-19-15(11)22-23-16/h3,5,7H,1-2,4,6,9H2,(H,21,24)(H2,19,20,22,23)","standard_inchi_key":"IBVURLSKTNUMDI-UHFFFAOYSA-N"},"molecule_synonyms":[],"molecule_type":null,"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}