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0 0 0 0 0 0 0 0 0 0 0\n 15.7403 -6.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4854 -7.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6784 -7.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0653 -6.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3509 -7.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3429 -7.9316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5224 -7.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0373 -7.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8444 -7.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5473 -6.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0993 -6.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8912 -4.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4432 -4.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 5 7 1 0 0 0 0\n 2 8 2 0 0 0 0\n 1 9 1 0 0 0 0\n 9 10 2 0 0 0 0\n 3 10 1 0 0 0 0\n 9 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 1 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 2 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 1 0 0 0 0\n 20 21 2 0 0 0 0\n 21 22 1 0 0 0 0\n 22 23 2 0 0 0 0\n 23 24 1 0 0 0 0\n 22 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 24 26 2 0 0 0 0\n 21 27 1 0 0 0 0\n 27 28 2 0 0 0 0\n 20 29 1 0 0 0 0\n 29 30 2 0 0 0 0\n 28 30 1 0 0 0 0\n 16 31 2 0 0 0 0\n 31 32 1 0 0 0 0\n 19 32 2 0 0 0 0\nM END", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)-c4ccccc4-c5[nH]nnn5", "formula": "C25H28N6O", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "428.5304", "optical_activity": "NONE", "references": [ "3c5ac94f-3a01-4e23-b816-c11956460770", "5edbe9a7-16ae-4f73-85d4-9673e9953e56", "b517f711-a175-4e90-be24-1224e9324593" ], "stereo_centers": 0 }, "unii": "J0E2756Z7N", "relationships": [ { "uuid": "946bfcd1-48e7-4f18-b736-52331b63d725", "amount": { "uuid": "22aae198-2811-4017-b97f-fcfc6ed1a6be" }, "type": "ACTIVE MOIETY", "related_substance": { "uuid": "f5e20736-4ea6-4c25-bf11-b090b5e5faa6", "refuuid": "528f4279-e1dd-47c3-b924-77c1351022fc", "name": "Irbesartan", "unii": "J0E2756Z7N", "linking_id": "J0E2756Z7N", "ref_pname": "Irbesartan", "substance_class": "reference" } }, { "uuid": "45ee15f8-f991-436d-b402-8fd2b49829a6", "amount": { "uuid": "49745f4f-4e32-4fa2-8b6c-762d0dda45b8" }, "type": "SALT/SOLVATE->PARENT", "related_substance": { "uuid": "a4e9ba9c-c7bf-4ba9-a6aa-19dc6e3f6d36", "refuuid": "8c9ee725-f7c9-45a0-b5b8-b920e051ff5a", "name": "IRBESARTAN HYDROCHLORIDE", "unii": "3OGC31WUMZ", "linking_id": "3OGC31WUMZ", "ref_pname": "IRBESARTAN HYDROCHLORIDE", "substance_class": "reference" } }, { "uuid": "dbe11554-4407-4d0d-b867-1588e942102c", "amount": { "uuid": "66004adb-1140-45e0-a417-3252c900ecf9", "type": "RELATIONSHIP_AMOUNT", "units": "WEIGHT PERCENT", "high_limit": 101, "low_limit": 99 }, "qualification": "USP", "type": "BASIS OF STRENGTH->SUBSTANCE", "interaction_type": "ASSAY (TITRATION)", "references": [ "c25eccae-102f-43a0-9a69-f4129dfde9a1" ], "related_substance": { "uuid": "56f2ec56-c8cf-4e0e-9160-7e702dea465b", "refuuid": "528f4279-e1dd-47c3-b924-77c1351022fc", "name": "Irbesartan", "unii": "J0E2756Z7N", "linking_id": "J0E2756Z7N", "ref_pname": "Irbesartan", "substance_class": "reference" } }, { "uuid": "a89eef97-8543-49f0-a15f-e20ac7c256a1", "amount": { "uuid": "711f191b-c254-4f69-8c9c-c36581087b91", "type": "RELATIONSHIP_AMOUNT", "units": "WEIGHT PERCENT", "high_limit": 102, "low_limit": 98 }, "qualification": "USP", "type": "BASIS OF STRENGTH->SUBSTANCE", "interaction_type": "ASSAY (HPLC)", "references": [ "b8a5c6b0-0078-4b63-b34c-50d95c43a162" ], "related_substance": { "uuid": "ae6cbaee-400b-4a43-8f7b-ea6c6543fd7e", "refuuid": "528f4279-e1dd-47c3-b924-77c1351022fc", "name": "Irbesartan", "unii": "J0E2756Z7N", "linking_id": "J0E2756Z7N", "ref_pname": "Irbesartan", "substance_class": "reference" } }, { "uuid": "fe757a8e-3aca-461f-af8b-84c11a291c34", "amount": { "uuid": "5a508874-2fe1-4601-802f-c483e3035de7", "type": "RELATIONSHIP_AMOUNT", "units": "PERCENT PEAK AREA", "high_limit": 0.15 }, "qualification": "EP", "type": "IMPURITY->PARENT", "interaction_type": "CHROMATOGRAPHIC PURITY (HPLC/UV)", "references": [ "c25eccae-102f-43a0-9a69-f4129dfde9a1" ], "related_substance": { "uuid": "2cd8d5f9-9c68-4396-804f-942da7ae0340", "refuuid": "7ce8b063-262b-4fe5-8b38-7bf8b7f39560", "name": "SR-49498", "unii": "VC4PBS252C", "linking_id": "VC4PBS252C", "ref_pname": "SR-49498", "substance_class": "reference" } }, { "uuid": "3536a5de-ed17-4281-9e8d-619109918752", "amount": { "uuid": "d8231962-acd2-411d-a95d-3da449197596", "type": "RELATIONSHIP_AMOUNT", "units": "PPM", "high_limit": 10 }, "qualification": "EP", "type": "IMPURITY->PARENT", "interaction_type": "CHROMATOGRAPHIC PURITY (HPLC/UV)", "references": [ "c25eccae-102f-43a0-9a69-f4129dfde9a1" ], "related_substance": { "uuid": "b5e69d63-43aa-4aff-b6e6-5af9fa21a16e", "refuuid": "bf693023-d055-44c8-9363-66e981770c58", "name": "Azide ion", "unii": "88BIA49L8P", "linking_id": "88BIA49L8P", "ref_pname": "Azide ion", "substance_class": "reference" } }, { "uuid": "1e9c5eb8-ff4a-486b-bff0-e0f64d0ed2a3", "amount": { "uuid": "ea961e35-280b-47cd-bee0-ab98946254a3" }, "qualification": "FECAL; PLASMA; URINE", "type": "METABOLITE->PARENT", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "93e1b580-384f-44d1-bdc0-1b875e1e7308", "refuuid": "48e1b591-5167-474f-aa52-3d64cbce10f1", "name": "(.OMEGA.-1)-HYDROXY-IRBESARTAN", "unii": "39R6PS8NF0", "linking_id": "39R6PS8NF0", "ref_pname": "(.OMEGA.-1)-HYDROXY-IRBESARTAN", "substance_class": "reference" } }, { "uuid": "8f05892e-94b0-40ed-8237-92c36b176674", "amount": { "uuid": "8fd350cd-f82b-4839-b27d-bcd0f2b708de" }, "comments": "approximately 25% of the urinary radioactivity", "qualification": "URINE", "type": "METABOLITE->PARENT", "interaction_type": "MAJOR", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "690ee050-9ce1-47a5-be34-6a6bd0cdda87", "refuuid": "48e1b591-5167-474f-aa52-3d64cbce10f1", "name": "(.OMEGA.-1)-HYDROXY-IRBESARTAN", "unii": "39R6PS8NF0", "linking_id": "39R6PS8NF0", "ref_pname": "(.OMEGA.-1)-HYDROXY-IRBESARTAN", "substance_class": "reference" } }, { "uuid": "def7f697-7997-4bb4-b1aa-baaf152755fd", "amount": { "uuid": "3e917f11-8fa5-40e2-bc2a-09ff9357d9fe" }, "comments": "M5+M6+M7 is 24.2(iv) and 25.3 (oral) in feces. Plasma content should be very low", "qualification": "URINE", "type": "METABOLITE->PARENT", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "e260516b-2fd8-40b0-a05b-9437a2c0baf0", "refuuid": "bb529a9e-b8ab-4212-afde-3769f1a24688", "name": "DESBUTYL-(.OMEGA.-1)-KETOBUTYL IRBESARTAN", "unii": "805800E144", "linking_id": "805800E144", "ref_pname": "DESBUTYL-(.OMEGA.-1)-KETOBUTYL IRBESARTAN", "substance_class": "reference" } }, { "uuid": "97628b90-44da-4057-841c-4df9f4a75b42", "amount": { "uuid": "44118944-0ce0-44c2-b899-c836486bb8ed" }, "comments": "M5+M6+M7 is 24.2(iv) and 25.3 (oral) in feces. Plasma content should be very low", "qualification": "URINE", "type": "METABOLITE->PARENT", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "da4fa933-1baf-4ca0-a8ff-dabf0d2330ee", "refuuid": "40c25960-9226-4c3a-a07a-27c781569a9f", "name": ".BETA.-HYDROXY SPIROCYCLOPENTANE IRBESARTAN", "unii": "2E7LC67Q7U", "linking_id": "2E7LC67Q7U", "ref_pname": ".BETA.-HYDROXY SPIROCYCLOPENTANE IRBESARTAN", "substance_class": "reference" } }, { "uuid": "c18916ad-f6e0-4eba-b7bf-3770b01c1c58", "amount": { "uuid": "bc99882f-4da9-4528-8dad-06fc760be559" }, "comments": "Feces low and plasma negligible", "qualification": "URINE", "type": "METABOLITE->PARENT", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "ee28a0ad-3542-400b-bab2-976c7c4ddddf", "refuuid": "058ef458-42ba-4156-bd8f-53e5808c0b04", "name": "DIHYDROXYIRBESARTAN, (.OMEGA.-1 AND AT ONE OF THE POSITIONS .BETA. TO THE SPIRO CARBON ATOM)-", "unii": "LKE5FF7RR7", "linking_id": "LKE5FF7RR7", "ref_pname": "DIHYDROXYIRBESARTAN, (.OMEGA.-1 AND AT ONE OF THE POSITIONS .BETA. TO THE SPIRO CARBON ATOM)-", "substance_class": "reference" } }, { "uuid": "c89622d1-3da1-46f7-98e0-9ffe25a5ddb8", "amount": { "uuid": "ecd1a62f-808d-43d2-96a5-f8bcc85f2a51" }, "comments": "Low in feces and negligible in plasma", "qualification": "URINE", "type": "METABOLITE->PARENT", "references": [ "a8524c9c-f396-49a7-94f3-07142d4c79f7" ], "related_substance": { "uuid": "1ee102c6-7cdc-4f8f-ab9c-7de9458f8426", "refuuid": "94a7f3a1-d053-4150-84b8-be711a3e7705", "name": "(BETA.-HYDROXY SPIROCYCLOPENTANE)-((.OMEGA.-1)-KETOBUTYL)-IRBESARTAN", "unii": "AMP49F4TAK", "linking_id": "AMP49F4TAK", "ref_pname": "(BETA.-HYDROXY SPIROCYCLOPENTANE)-((.OMEGA.-1)-KETOBUTYL)-IRBESARTAN", "substance_class": "reference" } }, { "uuid": "301e1b82-5a6a-48a4-b652-411a012ad987", "amount": { "uuid": "2ec0733c-a87e-48d6-9fb5-d5142686409c" }, "comments": "approximately 15% of the urinary radioactivity.", "qualification": "PLASMA; URINE", "type": "PARENT->METABOLITE", "references": [ "214b378a-f72e-4d6b-b78d-8cab83daa54e" ], "related_substance": { "uuid": "c632b9b6-73de-493a-8083-5466dd228a2c", "refuuid": "e6c3e76a-67d5-4afe-8d09-4b60607dba3e", "name": "DESBUTYL-(3-CARBOXY PROPYL)IRBESARTAN", "unii": "99LG7Y6JZC", "linking_id": "99LG7Y6JZC", "ref_pname": "DESBUTYL-(3-CARBOXY PROPYL)IRBESARTAN", "substance_class": "reference" } }, { "uuid": "fdb2e2a4-0529-4ed7-ad57-cfb041d0c332", "amount": { "uuid": "7465fb9f-31ca-4217-9f93-a9e57374f92d" }, "comments": "about 9% of the plasma radioactivity at 6 hr; was found to be more than 1000-fold less potent than irbesartan as an inhibitor", "qualification": "PLASMA", "type": "PARENT->METABOLITE", "interaction_type": "MAJOR", "references": [ "214b378a-f72e-4d6b-b78d-8cab83daa54e" ], "related_substance": { "uuid": "14103402-6976-4cc4-a26d-b7e9d35abcaa", "refuuid": "e6c3e76a-67d5-4afe-8d09-4b60607dba3e", "name": "DESBUTYL-(3-CARBOXY PROPYL)IRBESARTAN", "unii": "99LG7Y6JZC", "linking_id": "99LG7Y6JZC", "ref_pname": "DESBUTYL-(3-CARBOXY PROPYL)IRBESARTAN", "substance_class": "reference" } }, { "uuid": "3493ae39-6176-42d7-b1eb-903824ccf412", "amount": { "uuid": "90a3c744-ee0e-4730-abed-8845e266ebbc" }, "comments": "about 5% of the plasma radioactivity", "qualification": "PLASMA; URINE", "type": "METABOLITE->PARENT", "references": [ "214b378a-f72e-4d6b-b78d-8cab83daa54e" ], "related_substance": { "uuid": "7155c39b-8016-45ae-8acb-563e9990cd98", "refuuid": "70c430de-00b8-42a0-abc5-a46cafa9bc25", "name": "IRBESARTAN N2-GLUCURONIDE", "unii": "629HS7NZK3", "linking_id": "629HS7NZK3", "ref_pname": "IRBESARTAN N2-GLUCURONIDE", "substance_class": "reference" } }, { "uuid": "c67dc5ec-020e-4a23-9403-19fac089233c", "amount": { "uuid": "701d91b2-0c1c-433b-810e-b725939c59d8", "average": 90, "units": "%" }, "type": "BINDER->LIGAND", "interaction_type": "BINDING", "references": [ "23cb5ade-5336-42ad-6e14-128177034af7" ], "related_substance": { "uuid": "1978563c-b9de-4528-a157-f7bcb23d329f", "refuuid": "e95d330b-4c2d-44bb-a61b-860afeb4aa30", "name": "PLASMA PROTEIN FRACTION (HUMAN)", "unii": "6D53G0FD0Z", "linking_id": "6D53G0FD0Z", "ref_pname": "PLASMA PROTEIN FRACTION (HUMAN)", "substance_class": "reference" } }, { "uuid": "38c2384c-0c1f-4490-b9e9-ccbd746b0adf", "amount": { "uuid": "1c314970-18b2-4be7-9ed5-cee7785e47cb", "units": "PERCENT PEAK AREA", "high_limit": 0.2 }, "qualification": "USP", "type": "IMPURITY->PARENT", "interaction_type": "CHROMATOGRAPHIC PURITY (HPLC/UV)", "references": [ "21c95541-34d6-62b2-59c4-e7c6a2d10698" ], "related_substance": { "uuid": "a8943034-45f3-4c68-87b6-bce104852ff2", "refuuid": "7ce8b063-262b-4fe5-8b38-7bf8b7f39560", "name": "SR-49498", "unii": "VC4PBS252C", "linking_id": "VC4PBS252C", "ref_pname": "SR-49498", "substance_class": "reference" } }, { "uuid": "074788e9-28cc-4438-85c9-1b91f8be7958", "amount": { "uuid": "34c861db-6760-451e-97bf-cb9ecea70ca4", "type": "Other", "average": 0.32, "units": "PPM", "non_numeric_value": "Value based on a 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