PC-Compounds ::= { { id { id cid 56661229 }, 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, 57 }, element { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 42, 10, 43, 13, 49, 23, 57, 23, 7, 8, 24, 25, 10, 26, 9, 27, 28, 11, 29, 30, 13, 31, 12, 32, 33, 14, 34, 35, 16, 36, 15, 37, 38, 20, 39, 40, 18, 41, 18, 19, 44, 45, 46, 21, 47, 48, 50, 51, 52, 22, 53, 54, 23, 55, 56 }, order { 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, 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 16, below 36, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 41, right 18, rtop 17, rbottom 46, parity same, 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, 57 }, conformers { { x { { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 94651, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 92573, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 111972, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 115263, 10, -4 }, { 83913, 10, -4 }, { 92573, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 129292, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 111972, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 149904, 10, -4 } }, y { { -655, 10, -3 }, { -3155, 10, -3 }, { -655, 10, -3 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { -2155, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -1655, 10, -3 }, { -2155, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { -1655, 10, -3 }, { -155, 10, -3 }, { -1655, 10, -3 }, { 845, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { -263, 10, -2 }, { -263, 10, -2 }, { -1345, 10, -3 }, { -118, 10, -2 }, { -118, 10, -2 }, { -263, 10, -2 }, { -263, 10, -2 }, { -2465, 10, -3 }, { -118, 10, -2 }, { -118, 10, -2 }, { -263, 10, -2 }, { -263, 10, -2 }, { -1345, 10, -3 }, { -118, 10, -2 }, { -118, 10, -2 }, { -263, 10, -2 }, { -263, 10, -2 }, { -2775, 10, -3 }, { -345, 10, -3 }, { -3465, 10, -3 }, { -724, 10, -4 }, { -7627, 10, -4 }, { -1965, 10, -3 }, { -7376, 10, -4 }, { -473, 10, -4 }, { -345, 10, -3 }, { -11181, 10, -4 }, { -1345, 10, -3 }, { -21919, 10, -4 }, { 14276, 10, -4 }, { 7373, 10, -4 }, { 7624, 10, -4 }, { 14527, 10, -4 }, { 3465, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 7, 10, 13 }, aid2 { 1, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 317, 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 5 }, { 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 4 }, { 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 15 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000801141200010000500005C00009100388C8A00000000000000000000000000000 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 "(Z)-8,9,10-trihydroxyoctadec-6-enoic 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 "(Z)-8,9,10-trihydroxy-6-octadecenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-8,9,10-trihydroxyoctadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-8,9,10-trihydroxyoctadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-8,9,10-tris(oxidanyl)octadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-8,9,10-trihydroxyoctadec-6-enoic 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/C18H34O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-1 0-7-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-1 0-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XADHJHFFBMPQOS-RAXLEYEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.24062418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(C(C(C=CCCCCC(=O)O)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 "CCCCCCCCC(C(C(/C=C\CCCCC(=O)O)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 { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.24062418" } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }