PC-Compounds ::= { { id { id cid 1431 }, 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, 55 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity any, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity any, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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, 55 }, conformers { { x { { 151613, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 156613, 10, -4 }, { 146613, 10, -4 }, { 165273, 10, -4 }, { 137953, 10, -4 }, { 173933, 10, -4 }, { 182594, 10, -4 }, { 129292, 10, -4 }, { 191254, 10, -4 }, { 120632, 10, -4 }, { 199914, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 160997, 10, -4 }, { 142229, 10, -4 }, { 169258, 10, -4 }, { 161288, 10, -4 }, { 141938, 10, -4 }, { 133967, 10, -4 }, { 169948, 10, -4 }, { 177919, 10, -4 }, { 186579, 10, -4 }, { 178608, 10, -4 }, { 129292, 10, -4 }, { 187269, 10, -4 }, { 195239, 10, -4 }, { 120632, 10, -4 }, { 203014, 10, -4 }, { 205284, 10, -4 }, { 196814, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 2, 10, 0 } }, y { { -1183, 10, -3 }, { -317, 10, -3 }, { 1183, 10, -3 }, { -317, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -7554, 10, -4 }, { -7554, 10, -4 }, { 658, 10, -3 }, { 658, 10, -3 }, { 658, 10, -3 }, { 658, 10, -3 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { 658, 10, -3 }, { 658, 10, -3 }, { -937, 10, -3 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { 803, 10, -3 }, { -3539, 10, -4 }, { 493, 10, -3 }, { 7199, 10, -4 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { 803, 10, -3 }, { -937, 10, -3 }, { 658, 10, -3 }, { 658, 10, -3 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { 658, 10, -3 }, { 658, 10, -3 }, { -937, 10, -3 }, { 803, 10, -3 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { -7, 10, -3 } }, style { annotation { wavy, wavy, crossed, crossed, crossed }, aid1 { 4, 5, 10, 15, 20 }, aid2 { 6, 7, 12, 16, 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 { 396, 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 3 }, { 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 '00000371F07830000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800001200010002400004C00008000388C0A00000000000000000000000000000 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 "13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic 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 "13-(3-pentyl-2-oxiranyl)trideca-5,8,11-trienoic 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 "13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic 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 "13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic 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 "13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic 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 "13-(3-amyloxiran-2-yl)trideca-5,8,11-trienoic 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/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4- 5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(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 "JBSCUHKPLGKXKH-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 { 53, 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 "320.23514488" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H32O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1C(O1)CC=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 "CCCCCC1C(O1)CC=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 { 498, 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 "320.23514488" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }