{"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":"CHEMBL5431118","molecule_hierarchy":{"active_chembl_id":"CHEMBL5431118","molecule_chembl_id":"CHEMBL5431118","parent_chembl_id":"CHEMBL5431118"},"molecule_properties":{"alogp":"0.95","aromatic_rings":3,"full_molformula":"C22H25ClN5O7P","full_mwt":"537.90","hba":10,"hbd":4,"heavy_atoms":36,"mw_freebase":"537.90","np_likeness_score":"0.03","num_ro5_violations":1,"psa":"163.29","qed_weighted":"0.26","ro3_pass":"N","rtb":6},"molecule_structures":{"canonical_smiles":"O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O","molfile":" \n RDKit 2D\n\n 36 41 0 0 0 0 0 0 0 0999 V2000\n 0.2777 1.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9921 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7067 1.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7067 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9921 -0.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2777 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5069 0.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9918 0.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5069 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7204 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2016 -1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6505 -2.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4469 -1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4900 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0301 -2.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8166 -3.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3998 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1864 -4.6102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3897 -4.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4013 -5.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9845 -4.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4371 -2.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6231 -1.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4209 -0.0925 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9921 2.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3990 2.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9823 3.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5754 2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3154 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5701 4.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3945 4.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6076 4.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9753 5.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7706 5.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9845 4.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4063 3.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 2 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 1 6 2 0\n 6 7 1 0\n 7 8 1 0\n 8 9 2 0\n 1 9 1 0\n 10 7 1 1\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 10 1 0\n 13 15 1 1\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 18 20 1 0\n 18 21 1 0\n 12 22 1 6\n 11 23 1 6\n 4 24 1 0\n 2 25 1 0\n 26 25 1 0\n 27 26 1 0\n 27 28 1 0\n 28 25 1 0\n 27 29 1 0\n 29 30 1 0\n 30 31 1 0\n 31 32 2 0\n 27 32 1 0\n 31 33 1 0\n 34 33 2 0\n 35 34 1 0\n 36 35 2 0\n 32 36 1 0\nM END\n> \nCHEMBL5431118\n\n> \nNone","standard_inchi":"InChI=1S/C22H25ClN5O7P/c23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33/h1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33)/t15-,16-,17-,20-/m1/s1","standard_inchi_key":"NAHILNAHEKBGES-WOCWXWTJSA-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}