{"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":"CHEMBL6152291","molecule_hierarchy":{"active_chembl_id":"CHEMBL6152291","molecule_chembl_id":"CHEMBL6152291","parent_chembl_id":"CHEMBL6152291"},"molecule_properties":{"alogp":"1.23","aromatic_rings":4,"full_molformula":"C18H14F4N8O4","full_mwt":"482.35","hba":10,"hbd":2,"heavy_atoms":34,"mw_freebase":"482.35","np_likeness_score":"-1.28","num_ro5_violations":0,"psa":"153.56","qed_weighted":"0.35","ro3_pass":"N","rtb":8},"molecule_structures":{"canonical_smiles":"Cn1nc(O[C@H](c2ccnc(OCC(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21","molfile":" \n RDKit 2D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -3.3054 1.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5908 2.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8789 1.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8789 0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5890 0.4069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3054 0.8149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4495 0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2626 0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2626 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4477 -0.8308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 -0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0475 -0.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5325 -0.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0476 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2611 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0581 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2717 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6883 3.0527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0688 2.6828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6417 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4389 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0199 0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8065 -0.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0137 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4272 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8001 -1.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3837 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1701 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7536 -3.0527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3730 -2.6828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2611 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1642 2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0199 2.0560 0.0000 O 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 6 5 1 0\n 1 6 1 0\n 7 4 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 2 0\n 11 10 1 0\n 12 11 2 0\n 7 12 1 0\n 10 13 1 0\n 14 13 1 0\n 15 14 2 0\n 9 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 1\n 18 19 1 0\n 18 20 1 0\n 17 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 13 32 1 0\n 3 33 2 0\n 1 34 2 0\nM END\n> \nCHEMBL6152291\n\n> \nNone","standard_inchi":"InChI=1S/C18H14F4N8O4/c1-30-15-8(5-9(25-27-15)12-16(31)24-18(32)28-26-12)17(29-30)34-13(14(21)22)7-2-3-23-11(4-7)33-6-10(19)20/h2-5,10,13-14H,6H2,1H3,(H2,24,28,31,32)/t13-/m1/s1","standard_inchi_key":"BXKYIBVFYXIQHU-CYBMUJFWSA-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}