{"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":"CHEMBL5270693","molecule_hierarchy":{"active_chembl_id":"CHEMBL5270693","molecule_chembl_id":"CHEMBL5270693","parent_chembl_id":"CHEMBL5270693"},"molecule_properties":{"alogp":"6.13","aromatic_rings":5,"full_molformula":"C33H34N6O3","full_mwt":"562.67","hba":8,"hbd":2,"heavy_atoms":42,"mw_freebase":"562.67","np_likeness_score":"-1.10","num_ro5_violations":2,"psa":"95.61","qed_weighted":"0.17","ro3_pass":"N","rtb":8},"molecule_structures":{"canonical_smiles":"COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1","molfile":" \n RDKit 2D\n\n 42 47 0 0 0 0 0 0 0 0999 V2000\n -4.3006 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6017 -0.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8727 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8424 1.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1739 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4442 0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7436 -0.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7728 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5028 -1.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2032 -1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0720 -1.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6552 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3602 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0930 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1138 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4088 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6831 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8394 -0.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5482 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2775 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2981 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5969 1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8675 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0239 1.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0469 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7265 0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3323 -2.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6044 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4153 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0698 1.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7852 2.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9550 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7262 1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0747 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6501 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4217 2.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3819 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0300 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7265 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6963 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9713 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2702 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 3 5 1 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 5 10 2 0\n 8 11 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 12 17 1 0\n 15 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 18 23 1 0\n 21 24 1 0\n 24 25 1 0\n 24 26 1 0\n 13 27 1 0\n 27 28 1 0\n 6 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 1 0\n 32 33 2 0\n 33 29 1 0\n 33 34 1 0\n 34 35 2 0\n 35 36 1 0\n 36 37 2 0\n 32 37 1 0\n 38 1 2 0\n 39 38 1 0\n 40 39 2 0\n 41 40 1 0\n 42 41 2 0\n 1 42 1 0\nM END\n> \nCHEMBL5270693\n\n> \nNone","standard_inchi":"InChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)","standard_inchi_key":"PTQTXSUYGYJJKM-UHFFFAOYSA-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}