{"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":"CHEMBL4853661","molecule_hierarchy":{"active_chembl_id":"CHEMBL4853661","molecule_chembl_id":"CHEMBL4853661","parent_chembl_id":"CHEMBL4853661"},"molecule_properties":{"alogp":"1.90","aromatic_rings":3,"full_molformula":"C28H30N4O6","full_mwt":"518.57","hba":7,"hbd":2,"heavy_atoms":38,"mw_freebase":"518.57","np_likeness_score":"-0.88","num_ro5_violations":1,"psa":"126.93","qed_weighted":"0.39","ro3_pass":"N","rtb":10},"molecule_structures":{"canonical_smiles":"COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC","molfile":" \n RDKit 2D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 1.4400 -27.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2682 -27.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5289 -26.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8562 -25.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1877 -26.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7560 -27.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4199 -28.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9035 -29.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5798 -27.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5675 -29.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0510 -30.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7436 -30.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0244 -31.9662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3598 -31.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8707 -30.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1997 -32.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7144 -31.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8940 -31.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5577 -32.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0438 -32.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8626 -32.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3130 -26.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9245 -26.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4856 -25.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2697 -25.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8740 -24.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8812 -25.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6653 -25.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2770 -25.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1015 -26.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7123 -27.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4974 -26.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6683 -26.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0561 -25.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1096 -27.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9382 -28.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5393 -28.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7551 -28.2668 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 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 33 34 2 0\n 34 29 1 0\n 32 35 1 0\n 35 36 1 0\n 31 37 1 0\n 37 38 1 0\nM END\n> \nCHEMBL4853661\n\n> \nNone","standard_inchi":"InChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1","standard_inchi_key":"HPIBKLMNZIHAGI-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}