{"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":"CHEMBL6147832","molecule_hierarchy":{"active_chembl_id":"CHEMBL6147832","molecule_chembl_id":"CHEMBL6147832","parent_chembl_id":"CHEMBL6147832"},"molecule_properties":{"alogp":null,"aromatic_rings":null,"full_molformula":"C48H68N8O16","full_mwt":"1013.11","hba":null,"hbd":null,"heavy_atoms":null,"mw_freebase":"1013.11","np_likeness_score":null,"num_ro5_violations":null,"psa":null,"qed_weighted":null,"ro3_pass":null,"rtb":null},"molecule_structures":{"canonical_smiles":"COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccc(OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc23)cc1OC","molfile":" \n RDKit 2D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 6.7656 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4801 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1921 -2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1921 -3.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4820 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7656 -3.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9098 -3.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6215 -3.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6197 -2.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9048 -1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9048 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1902 -0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6194 -0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6194 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3341 0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3341 1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6668 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9217 2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7464 2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0013 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7984 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3819 2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1789 2.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7625 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5595 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1433 3.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9377 2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1513 2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5718 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7740 1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9484 1.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5319 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5212 3.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.3183 3.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 3.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0120 0.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0487 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0510 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3362 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6217 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9070 -2.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1924 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4777 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1924 -0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7631 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0485 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3338 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3807 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0953 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8099 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5246 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2392 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9538 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6685 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3831 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0977 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8124 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5270 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2416 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9563 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6709 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3855 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1001 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8149 -2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -12.5294 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.2441 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.9588 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -14.6733 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.3880 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -16.1027 -2.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -16.8172 -1.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -17.5319 -1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 2 0\n 1 6 1 0\n 4 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 3 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 16 1 0\n 20 21 1 1\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 24 25 1 0\n 26 25 2 0\n 27 26 1 0\n 28 27 2 0\n 29 28 1 0\n 30 29 2 0\n 25 30 1 0\n 28 31 1 0\n 31 32 1 0\n 27 33 1 0\n 33 34 1 0\n 22 35 2 0\n 21 36 2 0\n 15 37 2 0\n 1 38 1 0\n 38 39 1 0\n 39 40 1 0\n 40 41 1 0\n 41 42 1 0\n 42 43 1 0\n 42 44 2 0\n 43 45 1 0\n 45 46 1 0\n 46 47 1 0\n 47 48 1 0\n 48 49 1 0\n 49 50 1 0\n 50 51 1 0\n 51 52 1 0\n 52 53 1 0\n 53 54 1 0\n 54 55 1 0\n 55 56 1 0\n 56 57 1 0\n 57 58 1 0\n 58 59 1 0\n 59 60 1 0\n 60 61 1 0\n 61 62 1 0\n 62 63 1 0\n 63 64 1 0\n 64 65 1 0\n 65 66 1 0\n 66 67 1 0\n 67 68 1 0\n 68 69 1 0\n 69 70 1 0\n 70 71 2 0\n 71 72 2 0\nM CHG 2 71 1 72 -1\nM END\n> \nCHEMBL6147832\n\n> \nNone","standard_inchi":"InChI=1S/C48H68N8O16/c1-62-42-8-5-36(32-43(42)63-2)34-52-48(61)46(59)41-4-3-14-56(41)45(58)35-53-47(60)38-9-11-50-40-7-6-37(33-39(38)40)72-17-12-51-44(57)10-15-64-18-20-66-22-24-68-26-28-70-30-31-71-29-27-69-25-23-67-21-19-65-16-13-54-55-49/h5-9,11,32-33,41H,3-4,10,12-31,34-35H2,1-2H3,(H,51,57)(H,52,61)(H,53,60)/t41-/m0/s1","standard_inchi_key":"JZWUOXYHHOXDSG-RWYGWLOXSA-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}