PC-Compounds ::= { { id { id cid 69193613 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { s, f, f, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 15, 18, 25, 25, 25, 10, 11, 19, 37, 19, 20, 18, 20, 36, 12, 14, 28, 13, 15, 29, 13, 30, 31, 32, 33, 16, 34, 35, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 38, 27, 39, 27, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 15, below 29, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 52303, 10, -4 }, { 49229, 10, -4 }, { 59903, 10, -4 }, { 50624, 10, -4 }, { 625, 10, -2 }, { 26906, 10, -4 }, { 22161, 10, -4 }, { 51135, 10, -4 }, { 36776, 10, -4 }, { 69866, 10, -4 }, { 67278, 10, -4 }, { 83855, 10, -4 }, { 81267, 10, -4 }, { 49534, 10, -4 }, { 55068, 10, -4 }, { 46777, 10, -4 }, { 3896, 10, -3 }, { 42368, 10, -4 }, { 29342, 10, -4 }, { 4116, 10, -3 }, { 35568, 10, -4 }, { 39951, 10, -4 }, { 25592, 10, -4 }, { 34359, 10, -4 }, { 49927, 10, -4 }, { 2, 10, 0 }, { 24384, 10, -4 }, { 7356, 10, -3 }, { 71893, 10, -4 }, { 89795, 10, -4 }, { 85805, 10, -4 }, { 79318, 10, -4 }, { 87207, 10, -4 }, { 49483, 10, -4 }, { 4339, 10, -3 }, { 30591, 10, -4 }, { 20944, 10, -4 }, { 22874, 10, -4 }, { 37077, 10, -4 }, { 13815, 10, -4 }, { 20917, 10, -4 } }, y { { 3939, 10, -4 }, { -41629, 10, -4 }, { -32351, 10, -4 }, { -21678, 10, -4 }, { 41629, 10, -4 }, { 25377, 10, -4 }, { 872, 10, -3 }, { -14375, 10, -4 }, { -469, 10, -3 }, { 31803, 10, -4 }, { 22144, 10, -4 }, { 26715, 10, -4 }, { 17056, 10, -4 }, { 28692, 10, -4 }, { 13487, 10, -4 }, { 19079, 10, -4 }, { 12939, 10, -4 }, { 36, 10, -2 }, { 15678, 10, -4 }, { -13678, 10, -4 }, { -21968, 10, -4 }, { -30956, 10, -4 }, { -21271, 10, -4 }, { -39246, 10, -4 }, { -31654, 10, -4 }, { -29561, 10, -4 }, { -38549, 10, -4 }, { 36783, 10, -4 }, { 26284, 10, -4 }, { 24937, 10, -4 }, { 32601, 10, -4 }, { 1117, 10, -3 }, { 15278, 10, -4 }, { 34892, 10, -4 }, { 2953, 10, -3 }, { -4257, 10, -4 }, { 27076, 10, -4 }, { -15698, 10, -4 }, { -44819, 10, -4 }, { -29128, 10, -4 }, { -43689, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 11, 15, 16, 17, 21, 21, 22, 23, 24, 26 }, aid2 { 15, 18, 12, 13, 16, 17, 18, 22, 23, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 616, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07A39804000000000000000000000000001224000003440 0000060000004801C000001F04100800000C14A1D812308982C006088C0221D258008300806508 19088811004CC808263AE0B59986718866C401E8F9C798FCEECE80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricycl o[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[oxo-[2-(trifluoromethyl)phenyl]methyl]amino]-11-oxa-3- thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricycl o[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricycl o[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[2-(trifluoromethyl)phenyl]carbonylamino]-11-oxa-3-thia tricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricycl o[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14F3NO4S/c19-18(20,21)11-4-2-1-3-9(11)15(23)2 2-16-13(17(24)25)10-7-8-5-6-12(26-8)14(10)27-16/h1-4,8,12H,5-7H2,(H,22,23)(H,2 4,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNYAUTHXFAAFJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.05956359" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14F3NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2C3=C(CC1O2)C(=C(S3)NC(=O)C4=CC=CC=C4C(F)(F)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2C3=C(CC1O2)C(=C(S3)NC(=O)C4=CC=CC=C4C(F)(F)F)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.05956359" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }