PC-Compounds ::= { { id { id cid 110680 }, 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, 42, 43, 44, 45, 46 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 18, 46, 18, 4, 5, 10, 19, 6, 20, 21, 9, 22, 23, 7, 24, 25, 8, 26, 27, 11, 28, 29, 13, 30, 31, 13, 32, 12, 33, 34, 14, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 19, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 80052, 10, -4 }, { 62731, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 2309, 10, -3 }, { 3618, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 3309, 10, -3 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 62731, 10, -4 }, { 71391, 10, -4 }, { 71391, 10, -4 }, { 33614, 10, -4 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 38871, 10, -4 }, { 42856, 10, -4 }, { 3463, 10, -3 }, { 30645, 10, -4 }, { 47531, 10, -4 }, { 51516, 10, -4 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 42077, 10, -4 }, { 4329, 10, -3 }, { 39305, 10, -4 }, { 56192, 10, -4 }, { 60177, 10, -4 }, { 36734, 10, -4 }, { 5195, 10, -3 }, { 47965, 10, -4 }, { 64852, 10, -4 }, { 68837, 10, -4 }, { 60611, 10, -4 }, { 56625, 10, -4 }, { 73512, 10, -4 }, { 77497, 10, -4 }, { 80052, 10, -4 } }, y { { 49594, 10, -4 }, { 49594, 10, -4 }, { -40406, 10, -4 }, { -30406, 10, -4 }, { -46284, 10, -4 }, { -25406, 10, -4 }, { -15406, 10, -4 }, { -10406, 10, -4 }, { -55794, 10, -4 }, { -46284, 10, -4 }, { -406, 10, -4 }, { 4594, 10, -4 }, { -55794, 10, -4 }, { 14594, 10, -4 }, { 19594, 10, -4 }, { 29594, 10, -4 }, { 34594, 10, -4 }, { 44594, 10, -4 }, { -37591, 10, -4 }, { -2458, 10, -3 }, { -31482, 10, -4 }, { -40914, 10, -4 }, { -48805, 10, -4 }, { -31232, 10, -4 }, { -24329, 10, -4 }, { -958, 10, -3 }, { -16482, 10, -4 }, { -16232, 10, -4 }, { -9329, 10, -4 }, { -57083, 10, -4 }, { -6196, 10, -3 }, { -44368, 10, -4 }, { 542, 10, -3 }, { -1482, 10, -4 }, { -1232, 10, -4 }, { 5671, 10, -4 }, { -6081, 10, -3 }, { 2042, 10, -3 }, { 13518, 10, -4 }, { 13768, 10, -4 }, { 20671, 10, -4 }, { 3542, 10, -3 }, { 28518, 10, -4 }, { 28768, 10, -4 }, { 35671, 10, -4 }, { 55794, 10, -4 } }, style { annotation { wavy }, aid1 { 3 }, aid2 { 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 246, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { 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 "2021.10.14" }, value binary '00000371E07830000000000000000000000000000001000000000000 00000000000000000000001A00000800000D00808000000800000200880020D208000000002000 0008080100000800001200010000400004800008000388C8E08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-cyclopent-2-en-1-ylundecanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-(1-cyclopent-2-enyl)undecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-cyclopent-2-en-1-ylundecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-cyclopent-2-en-1-ylundecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-cyclopent-2-en-1-ylundecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "11-cyclopent-2-en-1-ylundecanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9- 10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SRELFLQJDOTNLJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.208930132" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H28O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C=C1)CCCCCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C=C1)CCCCCCCCCCC(=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 "2021.10.14" }, value fval { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "252.208930132" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }