{"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":"CHEMBL5184459","molecule_hierarchy":{"active_chembl_id":"CHEMBL5184459","molecule_chembl_id":"CHEMBL5184459","parent_chembl_id":"CHEMBL5184459"},"molecule_properties":{"alogp":"0.72","aromatic_rings":3,"full_molformula":"C23H30N8O3","full_mwt":"466.55","hba":11,"hbd":1,"heavy_atoms":34,"mw_freebase":"466.55","np_likeness_score":"-1.73","num_ro5_violations":1,"psa":"112.22","qed_weighted":"0.54","ro3_pass":"N","rtb":7},"molecule_structures":{"canonical_smiles":"Cn1cc(-c2ccc(=O)n(CC3CN(c4ncc(OCC5CCNCC5)cn4)CCO3)n2)cn1","molfile":" \n RDKit 2D\n\n 34 38 0 0 0 0 0 0 0 0999 V2000\n -5.0988 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3843 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6698 0.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9552 0.7020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9554 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6698 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3843 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2407 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5263 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8118 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0973 0.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0974 1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8118 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5263 1.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6171 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6171 -0.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3315 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0460 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0460 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3315 0.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2409 1.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8525 0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4046 0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9921 -0.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1851 -0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3276 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7604 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4749 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1894 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1894 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9039 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6182 -1.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6184 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9039 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 7 1 0\n 5 6 1 0\n 1 2 1 0\n 8 9 1 0\n 12 13 1 0\n 9 10 1 0\n 17 18 2 0\n 18 19 1 0\n 2 3 2 0\n 4 5 1 0\n 4 8 1 0\n 3 4 1 0\n 13 14 1 0\n 9 14 1 0\n 10 11 1 0\n 11 12 1 0\n 11 15 1 0\n 19 20 2 0\n 20 15 1 0\n 15 16 2 0\n 16 17 1 0\n 5 21 2 0\n 6 7 2 0\n 1 22 1 0\n 1 25 2 0\n 24 25 1 0\n 24 26 1 0\n 22 23 2 0\n 23 24 1 0\n 18 27 1 0\n 27 28 1 0\n 28 29 1 0\n 30 31 1 0\n 33 34 1 0\n 29 30 1 0\n 29 34 1 0\n 31 32 1 0\n 32 33 1 0\nM END\n> \nCHEMBL5184459\n\n> \nNone","standard_inchi":"InChI=1S/C23H30N8O3/c1-29-13-18(10-27-29)21-2-3-22(32)31(28-21)15-20-14-30(8-9-33-20)23-25-11-19(12-26-23)34-16-17-4-6-24-7-5-17/h2-3,10-13,17,20,24H,4-9,14-16H2,1H3","standard_inchi_key":"NHZVEUDKERINQO-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}