{ "meta": { "disclaimer": "Do not rely on openFDA to make decisions regarding medical care. While we make every effort to ensure that data is accurate, you should assume all results are unvalidated. We may limit or otherwise restrict your access to the API in line with our Terms of Service.", "terms": "https://open.fda.gov/terms/", "license": "https://open.fda.gov/license/", "last_updated": "2025-09-19", "results": { "skip": 0, "limit": 1, "total": 1 } }, "results": [ { "codes": [ { "uuid": "d615aee5-1428-4259-9ada-c7ab77a165a5", "code": "991-84-4", "type": "PRIMARY", "url": "https://commonchemistry.cas.org/detail?cas_rn=991-84-4", "code_system": "CAS", "references": [ "bd07d01c-a9f6-47de-8b77-bb17059b8a7a", "e57dcdd7-9bf1-46e8-8c19-d5d5868d7d15" ] }, { "uuid": "ac823127-2213-4fb3-9b21-7b2175a2ac2f", "code": "21 CFR 175.105", "comments": "PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS|Subpart B--Substances for Use Only as Components of Adhesives|Sec. 175.105 Adhesives.", "type": "PRIMARY", "url": "http://www.accessdata.fda.gov/scripts/cdrh/cfdocs/cfcfr/CFRSearch.cfm?fr=175.105", "code_system": "CFR", "references": [ "bd07d01c-a9f6-47de-8b77-bb17059b8a7a" ] }, { "uuid": "cce24a9a-bf9f-429b-8539-f38faf47e050", "code": "21 CFR 175.125", "comments": "PART 175 -- INDIRECT FOOD ADDITIVES: ADHESIVES AND COMPONENTS OF COATINGS|Subpart B--Substances for Use Only as Components of Adhesives|Sec. 175.125 Pressure-sensitive adhesives.", "type": "PRIMARY", "url": "http://www.accessdata.fda.gov/scripts/cdrh/cfdocs/cfcfr/CFRSearch.cfm?fr=175.125", "code_system": "CFR", "references": [ "bd07d01c-a9f6-47de-8b77-bb17059b8a7a" ] }, { "uuid": "d0468519-9ac8-4913-8d72-85de726da96a", "code": "213-590-1", "type": "PRIMARY", "url": "https://echa.europa.eu/substance-information/-/substanceinfo/100.012.355", "code_system": "ECHA (EC/EINECS)", "references": [ "bd07d01c-a9f6-47de-8b77-bb17059b8a7a" ] }, { "uuid": "eec7c5b1-9401-42d5-8d8c-f09a6374ac9e", "code": "70431", "type": "PRIMARY", "url": "https://pubchem.ncbi.nlm.nih.gov/compound/70431", "code_system": "PUBCHEM", "references": [ "bd07d01c-a9f6-47de-8b77-bb17059b8a7a" ] }, { "uuid": "c865435e-06ea-22d0-ff65-0f5d4668ce54", "code": "DTXSID1052662", "type": "PRIMARY", "url": "https://comptox.epa.gov/dashboard/chemical/details/DTXSID1052662", "code_system": "EPA CompTox", "references": [ "7cc77217-f578-5716-58f8-1bf928b116b2" ] }, { "uuid": "e27856ac-b2ce-4fdb-b6ff-168518673f5c", "code": "1312719", "type": "PRIMARY", "url": "https://rxnav.nlm.nih.gov/REST/rxcui/1312719/allProperties.xml?prop=all", "code_system": "RXCUI", "references": [ "2214b0af-5397-d5c2-0bf6-1940ec7606a3" ] }, { "uuid": "8035dc74-450d-405e-ad75-1f61538ecc41", "code": "O1Q826IX7H", "type": "PRIMARY", "code_system": "FDA UNII" }, { "uuid": "cbec7c6f-6aa0-eb8a-8475-bd7e24394412", "code": "328455", "type": "PRIMARY", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=328455", "code_system": "NSC", "references": [ "ce54f134-a686-658e-a868-dd09a53bc25f" ] } ], "substance_class": "chemical", "names": [ { "uuid": "a67590bf-3f18-4ab5-a24d-c53886ee88da", "name": "2,4-BIS(OCTYLTHIO)-6-(4-HYDROXY-3,5-DI-TERT-BUTYLANILINO)-1,3,5-TRIAZINE", "stdName": "2,4-BIS(OCTYLTHIO)-6-(4-HYDROXY-3,5-DI-TERT-BUTYLANILINO)-1,3,5-TRIAZINE", "type": "sys", "languages": [ "en" ], "preferred": false, "references": [ "407c9375-4af0-4706-91da-c806e00feab6", "d436bdad-48b4-4f30-8e1c-67a8d188fe5c" ], "display_name": false }, { "uuid": "5554f0cf-3420-4214-a01f-2355b00618ec", "name": "2,6-DI-TERT-BUTYL-4-(4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YLAMINO)PHENOL", "stdName": "2,6-DI-TERT-BUTYL-4-(4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YLAMINO)PHENOL", "type": "sys", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "77a92526-9c93-4aad-88bd-9011b7264105" ], "display_name": true }, { "uuid": "64fa9c84-0993-402c-9e9f-5eef88df4eea", "name": "4-((4, 6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "stdName": "4-((4, 6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "e927131f-89dd-4f81-8c59-05ecfae78da5" ], "display_name": false }, { "uuid": "c47cfcbb-b73c-35ca-9d0f-fd15c1b1a011", "name": "4-((4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,6-BIS(1,1-DIMETHYLETHYL)-PHENOL", "stdName": "4-((4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,6-BIS(1,1-DIMETHYLETHYL)-PHENOL", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "2214b0af-5397-d5c2-0bf6-1940ec7606a3" ], "display_name": false }, { "uuid": "e21c9b5e-7c7e-447b-a107-ca0658a97148", "name": "4-((4,6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "stdName": "4-((4,6-BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "type": "sys", "languages": [ "en" ], "preferred": false, "references": [ "8f2e31b3-79c9-4ccb-a564-093eb8a0262b", "d436bdad-48b4-4f30-8e1c-67a8d188fe5c" ], "display_name": false }, { "uuid": "4036fd55-7513-481e-a12a-f040e0b69cd3", "name": "4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6- BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "stdName": "4-((4,6-BIS(OCTYLTHIO)6-BIS(OCTYLTHIO)6- BIS(OCTYLTHIO)-S-TRIAZIN-2-YL)AMINO)-2,6-DI-TERT-BUTYLPHENOL", "type": "cn", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "fcd1c798-4342-4825-adb4-6d7c03f77bc6" ], "display_name": false }, { "uuid": "009b0d9a-e146-4501-b6ca-4078bc0905c9", "name": "DI-T-BUTYL HYDROXYPHENYLAMINO BISOCTYLTHIOTRIAZINE", "stdName": "DI-T-BUTYL HYDROXYPHENYLAMINO BISOCTYLTHIOTRIAZINE", "type": "of", "languages": [ "en" ], "preferred": true, "references": [ "0cef4cf2-d9cf-4dfa-9992-151c1ce15294", "9ed62a98-8ff9-40e2-a514-464dd94aa760", "d436bdad-48b4-4f30-8e1c-67a8d188fe5c" ], "display_name": false, "domains": [ "cosmetic" ], "name_orgs": [ { "uuid": "6bdceabc-c887-470f-955e-5fea2879e36f", "name_org": "INCI" } ] }, { "uuid": "e445fea4-f963-4bb9-94bb-e53e23dae376", "name": "IRGANOX 565", "stdName": "IRGANOX 565", "type": "bn", "languages": [ "en" ], "preferred": false, "references": [ "8a567996-41ee-47df-8e85-9f896fff86d5", "d436bdad-48b4-4f30-8e1c-67a8d188fe5c" ], "display_name": false }, { "uuid": "abf6f094-3c28-430e-9dcf-f22fb662b6fa", "name": "IRGANOX 565 RA", "stdName": "IRGANOX 565 RA", "type": "bn", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "77a92526-9c93-4aad-88bd-9011b7264105" ], "display_name": false }, { "uuid": "64503d3a-9b87-4b6d-8d7a-b9c3459f00c0", "name": "NSC-328455", "stdName": "NSC-328455", "type": "cd", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "e0b8f51f-4729-4fc2-ac57-5e3bb7c94c13" ], "display_name": false }, { "uuid": "97aaf5c8-3a63-45c9-a3f7-441795ba1448", "name": "PHENOL, 4-((4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,6-BIS(1,1-DIMETHYLETHYL)-", "stdName": "PHENOL, 4-((4,6-BIS(OCTYLTHIO)-1,3,5-TRIAZIN-2-YL)AMINO)-2,6-BIS(1,1-DIMETHYLETHYL)-", "type": "sys", "languages": [ "en" ], "preferred": false, "references": [ "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "77a92526-9c93-4aad-88bd-9011b7264105" ], "display_name": false }, { "uuid": "f1990f31-f1f7-4ddf-ab23-22d3df7c9619", "name": "TINOGARD MD1", "stdName": "TINOGARD MD1", "type": "bn", "languages": [ "en" ], "preferred": false, "references": [ "9ed62a98-8ff9-40e2-a514-464dd94aa760", "d436bdad-48b4-4f30-8e1c-67a8d188fe5c" ], "display_name": false } ], "references": [ { "uuid": "77a92526-9c93-4aad-88bd-9011b7264105", "citation": "STN", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE", "AUTO_SELECTED" ] }, { "uuid": "d436bdad-48b4-4f30-8e1c-67a8d188fe5c", "citation": "STN (SCIFINDER)", "doc_type": "STN (SCIFINDER)", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "407c9375-4af0-4706-91da-c806e00feab6", "citation": "stn", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "8a567996-41ee-47df-8e85-9f896fff86d5", "citation": "http://www.specialchem4polymers.com/tds/irganox-565/ciba/2706/index.aspx", "url": "http://www.specialchem4polymers.com/tds/irganox-565/ciba/2706/index.aspx", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "9ed62a98-8ff9-40e2-a514-464dd94aa760", "citation": "PCPC-DB", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "8f2e31b3-79c9-4ccb-a564-093eb8a0262b", "citation": "CFSAN", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "fcd1c798-4342-4825-adb4-6d7c03f77bc6", "citation": "CEDI", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "e927131f-89dd-4f81-8c59-05ecfae78da5", "citation": "CFR", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "e0b8f51f-4729-4fc2-ac57-5e3bb7c94c13", "citation": "CHEMID", "doc_type": "SRS", "public_domain": true, "tags": [ "NOMEN" ] }, { "uuid": "bd07d01c-a9f6-47de-8b77-bb17059b8a7a", "citation": "SRS CODE IMPORT", "doc_type": "SRS", "public_domain": true, "document_date": 1493390824000, "tags": [ "NOMEN" ] }, { "uuid": "10129c82-c5cb-40ca-8371-565cac664e5e", "citation": "SRS import [O1Q826IX7H]", "url": "http://fdasis.nlm.nih.gov/srs/srsdirect.jsp?regno=O1Q826IX7H", "doc_type": "SRS", "public_domain": true, "document_date": 1493390824000, "tags": [ "NOMEN" ] }, { "uuid": "0cef4cf2-d9cf-4dfa-9992-151c1ce15294", "citation": "DI-T-BUTYL HYDROXYPHENYLAMINO BISOCTYLTHIOTRIAZINE [INCI]", "doc_type": "SRS_LOCATOR", "public_domain": true }, { "uuid": "7cc77217-f578-5716-58f8-1bf928b116b2", "citation": "WEBSITE", "url": "https://comptox.epa.gov/dashboard/dsstoxdb/results?utf8=%E2%9C%93&search=991-84-4", "doc_type": "WEBSITE", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE" ] }, { "uuid": "2214b0af-5397-d5c2-0bf6-1940ec7606a3", "citation": "RXNORM", "doc_type": "NLM", "public_domain": true, "tags": [ "NOMEN", "PUBLIC_DOMAIN_RELEASE" ] }, { "uuid": "e57dcdd7-9bf1-46e8-8c19-d5d5868d7d15", "citation": "STN", "doc_type": "STN (SCIFINDER)", "public_domain": true }, { "uuid": "ce54f134-a686-658e-a868-dd09a53bc25f", "citation": "NCI", "doc_type": "NCI DRUG DICTIONARY", "public_domain": true }, { "uuid": "97d16cc5-eb5c-0eac-56d8-4234bcd7f85d", "citation": "DailyMed", "doc_type": "DAILYMED", "public_domain": true } ], "definition_type": "PRIMARY", "moieties": [ { "uuid": "6ad83d5c-9ce0-4f6c-8a46-cb686b80648f", "id": "6ad83d5c-9ce0-4f6c-8a46-cb686b80648f", "molfile": "\n Marvin 01132105332D \n\n 40 41 0 0 0 0 999 V2000\n 9.8754 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1609 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4464 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7320 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0174 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8741 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -0.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -1.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -2.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8741 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8741 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -4.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3627 -5.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3029 -5.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9815 -4.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3750 -1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9372 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3638 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0162 -1.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0161 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3017 -0.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5872 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1273 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8417 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5562 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2707 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9851 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6996 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4141 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -0.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 1 0 0 0 0\n 8 7 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 40 10 2 0 0 0 0\n 11 12 2 0 0 0 0\n 13 12 1 0 0 0 0\n 29 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 20 2 0 0 0 0\n 16 15 2 0 0 0 0\n 17 16 1 0 0 0 0\n 25 16 1 0 0 0 0\n 18 17 1 0 0 0 0\n 19 17 2 0 0 0 0\n 20 19 1 0 0 0 0\n 21 19 1 0 0 0 0\n 21 22 1 0 0 0 0\n 21 23 1 0 0 0 0\n 21 24 1 0 0 0 0\n 25 26 1 0 0 0 0\n 25 27 1 0 0 0 0\n 25 28 1 0 0 0 0\n 29 30 2 0 0 0 0\n 31 30 1 0 0 0 0\n 30 40 1 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 1 0 0 0 0\nM END", "smiles": "CCCCCCCCSc1nc(Nc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)nc(n1)SCCCCCCCC", "formula": "C33H56N4OS2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "count_amount": { "type": "MOL RATIO", "average": 1, "units": "MOL RATIO", "uuid": "06245f26-2a24-4dfe-8864-887f0fdd8ca2" }, "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "588.9574", "optical_activity": "NONE", "stereo_centers": 0 } ], "definition_level": "COMPLETE", "uuid": "e76c490c-b5b0-4fcb-9b4b-ef1d23f380c3", "version": "9", "structure": { "id": "352fa15b-5ebd-488d-b894-8b13da2c4c57", "molfile": "\n Marvin 01132102502D \n\n 40 41 0 0 0 0 999 V2000\n 4.8741 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0174 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7320 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4464 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1609 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8754 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -0.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -0.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0161 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0162 -1.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -1.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7306 -2.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4451 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8741 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8741 -2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3750 -1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9372 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3638 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5885 -4.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3627 -5.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3029 -5.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9815 -4.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3017 -0.0607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5872 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1273 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8417 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5562 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2707 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9851 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6996 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4141 -0.0607 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 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 1 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 11 10 2 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 2 0 0 0 0\n 13 14 1 0 0 0 0\n 15 14 2 0 0 0 0\n 10 15 1 0 0 0 0\n 16 14 1 0 0 0 0\n 17 16 1 0 0 0 0\n 17 18 2 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 2 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 2 0 0 0 0\n 17 22 1 0 0 0 0\n 23 21 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 25 1 0 0 0 0\n 23 26 1 0 0 0 0\n 27 20 1 0 0 0 0\n 28 19 1 0 0 0 0\n 28 29 1 0 0 0 0\n 28 30 1 0 0 0 0\n 28 31 1 0 0 0 0\n 32 12 1 0 0 0 0\n 32 33 1 0 0 0 0\n 33 34 1 0 0 0 0\n 34 35 1 0 0 0 0\n 35 36 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 39 1 0 0 0 0\n 39 40 1 0 0 0 0\nM END", "smiles": "CCCCCCCCSc1nc(Nc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)nc(n1)SCCCCCCCC", "formula": "C33H56N4OS2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "588.9574", "optical_activity": "NONE", "references": [ "10129c82-c5cb-40ca-8371-565cac664e5e", "407c9375-4af0-4706-91da-c806e00feab6" ], "stereo_centers": 0 }, "unii": "O1Q826IX7H" } ] }