PC-Compounds ::= { { id { id cid 231 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 20, 20, 21 }, aid2 { 22, 54, 22, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 11, 31, 32, 33, 34, 10, 13, 35, 36, 14, 37, 38, 12, 39, 16, 40, 41, 22, 42, 43, 17, 44, 17, 20, 45, 46, 19, 48, 47, 19, 21, 49, 50, 51, 21, 52, 53 }, order { single, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 5, lbottom 31, right 11, rtop 12, rbottom 39, parity any, type planar }, planar { left 14, ltop 10, lbottom 44, right 17, rtop 15, rbottom 47, parity any, type planar }, planar { left 16, ltop 12, lbottom 48, right 19, rtop 18, rbottom 51, parity any, type planar }, planar { left 20, ltop 15, lbottom 52, right 21, rtop 18, rbottom 53, parity any, type planar } }, 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 { { 25369, 10, -4 }, { 3403, 10, -3 }, { 172594, 10, -4 }, { 181254, 10, -4 }, { 163933, 10, -4 }, { 189914, 10, -4 }, { 155273, 10, -4 }, { 198574, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 129292, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 168608, 10, -4 }, { 176579, 10, -4 }, { 185239, 10, -4 }, { 177269, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 185929, 10, -4 }, { 193899, 10, -4 }, { 155273, 10, -4 }, { 201674, 10, -4 }, { 203944, 10, -4 }, { 195474, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 146613, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 68671, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 2, 10, 0 } }, y { { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -37, 10, -2 }, { 2131, 10, -4 }, { 106, 10, -2 }, { 12869, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 137, 10, -2 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -37, 10, -2 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 137, 10, -2 }, { 137, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -37, 10, -2 }, { 137, 10, -2 }, { -37, 10, -2 }, { 44, 10, -2 } }, style { annotation { crossed, crossed, crossed, crossed }, aid1 { 7, 14, 16, 20 }, aid2 { 11, 17, 19, 21 } } } } } }, 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 { 362, 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 14 }, { 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 '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000800808000020800000200880020D208000000002000 000808010000080000120001000040000480000800038800000000000000000000000000000000 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 "icosa-5,8,11,14-tetraenoic 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 "eicosa-5,8,11,14-tetraenoic 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 "icosa-5,8,11,14-tetraenoic 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 "icosa-5,8,11,14-tetraenoic 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 "icosa-5,8,11,14-tetraenoic 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 "eicosa-5,8,11,14-tetraenoic 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/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(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 "YZXBAPSDXZZRGB-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 { 63, 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 "304.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "304.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=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 "CCCCCC=CCC=CCC=CCC=CCCCC(=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 "304.240230259" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }