{"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":"CHEMBL5174958","molecule_hierarchy":{"active_chembl_id":"CHEMBL5174958","molecule_chembl_id":"CHEMBL5174958","parent_chembl_id":"CHEMBL5174958"},"molecule_properties":{"alogp":"1.79","aromatic_rings":4,"full_molformula":"C26H29N9O2","full_mwt":"499.58","hba":11,"hbd":1,"heavy_atoms":37,"mw_freebase":"499.58","np_likeness_score":"-1.56","num_ro5_violations":1,"psa":"115.88","qed_weighted":"0.42","ro3_pass":"N","rtb":6},"molecule_structures":{"canonical_smiles":"O=c1ccc(-c2cccnc2)nn1CC1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1","molfile":" \n RDKit 2D\n\n 37 42 0 0 0 0 0 0 0 0999 V2000\n -7.5903 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3047 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3047 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5903 -0.2819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8757 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8757 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1610 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4464 0.9556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7318 1.3683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7319 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4464 2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1610 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0172 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3025 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5879 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8733 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8734 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5879 2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3025 2.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1586 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1586 0.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4440 -0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2704 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2704 0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4440 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9850 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0714 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8784 -1.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2909 -0.5595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7389 0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1115 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5966 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4174 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7529 -0.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2679 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4472 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0173 2.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 5 6 2 0\n 6 1 1 0\n 7 12 1 0\n 10 11 1 0\n 6 7 1 0\n 13 14 1 0\n 17 18 1 0\n 14 15 1 0\n 22 23 2 0\n 23 24 1 0\n 26 27 1 0\n 26 30 2 0\n 23 26 1 0\n 31 32 1 0\n 31 36 1 0\n 32 33 1 0\n 35 36 1 0\n 3 4 2 0\n 4 5 1 0\n 7 8 2 0\n 9 10 1 0\n 9 13 1 0\n 8 9 1 0\n 18 19 1 0\n 14 19 1 0\n 15 16 1 0\n 16 17 1 0\n 16 20 1 0\n 24 25 2 0\n 25 20 1 0\n 20 21 2 0\n 21 22 1 0\n 29 30 1 0\n 29 31 1 0\n 27 28 2 0\n 28 29 1 0\n 33 34 1 0\n 34 35 1 0\n 10 37 2 0\n 11 12 2 0\nM END\n> \nCHEMBL5174958\n\n> \nNone","standard_inchi":"InChI=1S/C26H29N9O2/c36-25-4-3-24(19-2-1-7-28-12-19)32-35(25)18-23-17-33(10-11-37-23)26-29-13-20(14-30-26)21-15-31-34(16-21)22-5-8-27-9-6-22/h1-4,7,12-16,22-23,27H,5-6,8-11,17-18H2","standard_inchi_key":"KCVROOBNYZLDFN-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}