{"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":"CHEMBL4877950","molecule_hierarchy":{"active_chembl_id":"CHEMBL4877950","molecule_chembl_id":"CHEMBL4877950","parent_chembl_id":"CHEMBL4877950"},"molecule_properties":{"alogp":"1.86","aromatic_rings":3,"full_molformula":"C27H28N4O6","full_mwt":"504.54","hba":7,"hbd":2,"heavy_atoms":37,"mw_freebase":"504.54","np_likeness_score":"-1.04","num_ro5_violations":1,"psa":"126.93","qed_weighted":"0.43","ro3_pass":"N","rtb":9},"molecule_structures":{"canonical_smiles":"COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC","molfile":" \n RDKit 2D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 1.2319 -14.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0602 -14.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3208 -14.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6481 -13.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9797 -14.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5480 -15.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2119 -16.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6955 -17.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3718 -15.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3594 -17.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8431 -18.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5357 -17.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8165 -19.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1518 -19.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6627 -18.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9917 -19.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5063 -19.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6861 -19.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3497 -20.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8358 -20.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6546 -20.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1050 -13.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7167 -14.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2775 -13.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0617 -12.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6661 -12.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6734 -13.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4575 -13.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0697 -13.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8533 -13.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0265 -12.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4099 -12.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6288 -12.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8102 -12.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4225 -12.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4646 -13.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2917 -14.8000 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\n 30 36 1 0\n 36 37 1 0\nM END\n> \nCHEMBL4877950\n\n> \nNone","standard_inchi":"InChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1","standard_inchi_key":"QYNUSKJDVJHHFJ-NRFANRHFSA-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}