PC-Compounds ::= { { id { id cid 53420920 }, 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, 56 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 13, 43, 24, 56, 24, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 13, 34, 14, 35, 36, 15, 37, 38, 39, 40, 16, 41, 42, 17, 44, 18, 45, 21, 46, 47, 20, 22, 48, 49, 23, 50, 51, 22, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 37, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 13, rbottom 34, parity any, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity any, type planar }, planar { left 21, ltop 18, lbottom 52, right 22, rtop 19, 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, 55, 56 }, conformers { { x { { 151613, 10, -4 }, { 120632, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 156613, 10, -4 }, { 146613, 10, -4 }, { 165273, 10, -4 }, { 173933, 10, -4 }, { 137953, 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 }, { 169948, 10, -4 }, { 177919, 10, -4 }, { 137953, 10, -4 }, { 186579, 10, -4 }, { 178608, 10, -4 }, { 129292, 10, -4 }, { 187269, 10, -4 }, { 195239, 10, -4 }, { 126002, 10, -4 }, { 203014, 10, -4 }, { 205284, 10, -4 }, { 196814, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 115263, 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 { { -1338, 10, -3 }, { 1028, 10, -3 }, { -472, 10, -3 }, { 1028, 10, -3 }, { -472, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -9104, 10, -4 }, { -9104, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 648, 10, -3 }, { 503, 10, -3 }, { 503, 10, -3 }, { -1092, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 338, 10, -3 }, { -5089, 10, -4 }, { 338, 10, -3 }, { 5649, 10, -4 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 1338, 10, -3 }, { 648, 10, -3 }, { -1092, 10, -3 }, { 503, 10, -3 }, { 503, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -1092, 10, -3 }, { 648, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { -162, 10, -3 } }, style { annotation { wavy, wavy, crossed, wavy, crossed, crossed }, aid1 { 5, 6, 9, 13, 16, 21 }, aid2 { 7, 9, 11, 2, 17, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 425, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800141200210002500004C00008300388C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-hydroxy-13-(3-pentyl-2-oxiranyl)trideca-5,8,12-trienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-oxidanyl-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "13-(3-amyloxiran-2-yl)-11-hydroxy-trideca-5,8,12-trienoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-1 0-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WLMZMBKVRPUYIG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "336.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 701, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.23005950" } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }