{"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":"CHEMBL4878759","molecule_hierarchy":{"active_chembl_id":"CHEMBL4878759","molecule_chembl_id":"CHEMBL4878759","parent_chembl_id":"CHEMBL4878759"},"molecule_properties":{"alogp":"0.98","aromatic_rings":2,"full_molformula":"C24H28N4O6","full_mwt":"468.51","hba":7,"hbd":2,"heavy_atoms":34,"mw_freebase":"468.51","np_likeness_score":"-1.06","num_ro5_violations":0,"psa":"134.77","qed_weighted":"0.46","ro3_pass":"N","rtb":7},"molecule_structures":{"canonical_smiles":"CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12","molfile":" \n RDKit 2D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 14.6345 -12.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8396 -13.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3935 -12.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5690 -15.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3448 -15.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5885 -14.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9570 -13.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3299 -14.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8005 -15.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4851 -16.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9408 -17.3743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5762 -15.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6253 -18.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0810 -18.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8542 -18.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9945 -20.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3092 -19.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8477 -18.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2179 -20.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7650 -19.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9930 -19.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6773 -20.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1357 -21.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9013 -21.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3260 -14.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9009 -14.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4885 -13.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2217 -12.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9137 -12.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7966 -13.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5341 -13.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1091 -13.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6967 -12.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4438 -14.0145 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 5 1 0\n 6 5 1 0\n 6 7 1 0\n 7 8 1 0\n 8 4 1 0\n 5 9 1 0\n 9 10 1 0\n 10 11 1 0\n 9 12 2 0\n 11 13 1 0\n 13 14 1 0\n 13 15 2 0\n 14 20 2 0\n 19 16 2 0\n 16 17 1 0\n 17 18 2 0\n 18 14 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 24 19 1 0\n 6 25 1 1\n 25 26 2 0\n 25 27 1 0\n 27 28 1 0\n 27 29 2 0\n 28 30 1 0\n 30 31 1 0\n 31 32 1 0\n 32 2 1 0\n 31 33 2 0\n 2 34 1 0\nM END\n> \nCHEMBL4878759\n\n> \nNone","standard_inchi":"InChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1","standard_inchi_key":"RTTFNCLHEGUOEO-SFHVURJKSA-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}