{"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":"CHEMBL6162112","molecule_hierarchy":{"active_chembl_id":"CHEMBL6162112","molecule_chembl_id":"CHEMBL6162112","parent_chembl_id":"CHEMBL6162112"},"molecule_properties":{"alogp":"1.52","aromatic_rings":4,"full_molformula":"C18H13F5N8O4","full_mwt":"500.34","hba":10,"hbd":2,"heavy_atoms":35,"mw_freebase":"500.34","np_likeness_score":"-1.44","num_ro5_violations":1,"psa":"153.56","qed_weighted":"0.36","ro3_pass":"N","rtb":7},"molecule_structures":{"canonical_smiles":"Cn1nc(O[C@H](c2ccnc(OCC(F)(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21","molfile":" \n RDKit 2D\n\n 35 38 0 0 0 0 0 0 0 0999 V2000\n -3.3054 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5908 2.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8789 1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8789 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5890 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3054 0.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0199 2.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 2.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4495 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2626 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2626 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4477 -0.7240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 -0.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0475 -0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0476 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5325 0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2611 1.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0581 1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2717 2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6417 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4389 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0199 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8065 0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0137 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4272 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8001 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3837 -1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1701 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7536 -2.9459 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3730 -2.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9565 -3.1595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6883 3.1595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0688 2.7896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2611 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 5 4 2 0\n 1 6 1 0\n 6 5 1 0\n 1 7 2 0\n 3 8 2 0\n 9 4 1 0\n 10 9 2 0\n 11 10 1 0\n 12 11 2 0\n 13 12 1 0\n 9 14 1 0\n 14 13 2 0\n 12 15 1 0\n 11 16 1 0\n 16 17 2 0\n 17 15 1 0\n 16 18 1 0\n 18 19 1 0\n 19 20 1 1\n 19 21 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 26 25 2 0\n 21 26 1 0\n 25 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 29 31 1 0\n 29 32 1 0\n 20 33 1 0\n 20 34 1 0\n 15 35 1 0\nM END\n> \nCHEMBL6162112\n\n> \nNone","standard_inchi":"InChI=1S/C18H13F5N8O4/c1-31-14-8(5-9(26-28-14)11-15(32)25-17(33)29-27-11)16(30-31)35-12(13(19)20)7-2-3-24-10(4-7)34-6-18(21,22)23/h2-5,12-13H,6H2,1H3,(H2,25,29,32,33)/t12-/m1/s1","standard_inchi_key":"BMQDPHODVMANDJ-GFCCVEGCSA-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}