PC-Compounds ::= { { id { id cid 110395 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 17, 17, 24, 54, 24, 6, 7, 25, 26, 8, 29, 30, 9, 27, 28, 10, 31, 32, 11, 33, 34, 14, 15, 35, 12, 36, 37, 13, 38, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 20, 21, 24, 22, 50, 23, 51, 23, 52, 53 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 108681, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 109512, 10, -4 }, { 103312, 10, -4 }, { 97112, 10, -4 }, { 108872, 10, -4 }, { 117341, 10, -4 }, { 115072, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -25, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { 5, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { -4, 10, 0 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 531, 10, -2 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { 39631, 10, -4 }, { 419, 10, -2 }, { 50369, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -419, 10, -2 }, { -581, 10, -2 }, { -581, 10, -2 }, { -662, 10, -2 }, { -419, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 365, 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 4 }, { 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 13 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00A09802320880000600880220D208000200002400 000888010008C808263280351882710024C00108B987CBC8E08E80000000001000000000000000 200000000000000000'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 "2-(10-methylundecoxycarbonyl)benzoic 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 "2-[10-methylundecoxy(oxo)methyl]benzoic 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 "2-(10-methylundecoxycarbonyl)benzoic 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 "2-(10-methylundecoxycarbonyl)benzoic 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 "2-(10-methylundecoxycarbonyl)benzoic 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 "2-(10-methylundecoxycarbonyl)benzoic 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/C20H30O4/c1-16(2)12-8-6-4-3-5-7-11-15-24-20(23)18 -14-10-9-13-17(18)19(21)22/h9-10,13-14,16H,3-8,11-12,15H2,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMPOQIAJNPLCFA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 72, 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 "334.21440943" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H30O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCCCCCCCOC(=O)C1=CC=CC=C1C(=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 "CC(C)CCCCCCCCCOC(=O)C1=CC=CC=C1C(=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 { 636, 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 "334.21440943" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }