{"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":"CHEMBL4864809","molecule_hierarchy":{"active_chembl_id":"CHEMBL4864809","molecule_chembl_id":"CHEMBL4864809","parent_chembl_id":"CHEMBL4864809"},"molecule_properties":{"alogp":"1.85","aromatic_rings":3,"full_molformula":"C26H26N4O5","full_mwt":"474.52","hba":6,"hbd":2,"heavy_atoms":35,"mw_freebase":"474.52","np_likeness_score":"-1.15","num_ro5_violations":0,"psa":"117.70","qed_weighted":"0.48","ro3_pass":"N","rtb":8},"molecule_structures":{"canonical_smiles":"COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1","molfile":" \n RDKit 2D\n\n 35 38 0 0 0 0 0 0 0 0999 V2000\n 31.8080 -3.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.6360 -3.5786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 32.8966 -2.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.2241 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 31.5558 -2.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.1237 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.7878 -5.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.2712 -5.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 33.9474 -4.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 32.9353 -6.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.4187 -7.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.1115 -6.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 34.3918 -8.4414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 34.7272 -7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 34.2382 -7.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.5673 -8.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.0822 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.2619 -7.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 31.9257 -8.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 32.4117 -9.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.2303 -9.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 33.6806 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 34.2921 -3.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 33.8531 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 34.6371 -1.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 33.2417 -1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 35.2485 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 36.0325 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 36.6447 -2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 37.4280 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 37.6012 -1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 36.9848 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 36.2038 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 38.3848 -1.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 38.9970 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 0\n 3 4 1 0\n 4 5 1 0\n 5 1 1 0\n 2 6 1 0\n 6 7 1 0\n 7 8 1 0\n 6 9 2 0\n 8 10 1 0\n 10 11 1 0\n 10 12 2 0\n 11 17 2 0\n 16 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 11 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 20 21 2 0\n 21 16 1 0\n 3 22 1 1\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 24 26 2 0\n 25 27 1 0\n 27 28 1 0\n 28 29 2 0\n 29 30 1 0\n 30 31 2 0\n 31 32 1 0\n 32 33 2 0\n 33 28 1 0\n 31 34 1 0\n 34 35 1 0\nM END\n> \nCHEMBL4864809\n\n> \nNone","standard_inchi":"InChI=1S/C26H26N4O5/c1-35-18-10-8-17(9-11-18)15-28-26(34)24(32)22-7-4-14-30(22)23(31)16-29-25(33)20-12-13-27-21-6-3-2-5-19(20)21/h2-3,5-6,8-13,22H,4,7,14-16H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1","standard_inchi_key":"MMUDHJFHAAEJPX-QFIPXVFZSA-N"},"molecule_synonyms":[],"molecule_type":"Unknown","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}