PC-Compounds ::= { { id { id cid 9966640 }, 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, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 7, 40, 9, 47, 21, 56, 21, 6, 7, 23, 24, 8, 25, 26, 9, 27, 10, 28, 29, 12, 30, 11, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 18, 39, 21, 41, 42, 17, 18, 43, 44, 19, 45, 46, 48, 20, 49, 50, 22, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, 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 5, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 12, below 30, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 39, right 18, rtop 16, rbottom 48, 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 }, conformers { { x { { 103312, 10, -4 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 3403, 10, -3 }, { 155273, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 110673, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 104611, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 129292, 10, -4 }, { 97942, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 131847, 10, -4 }, { 135832, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 117341, 10, -4 }, { 143322, 10, -4 }, { 140507, 10, -4 }, { 144492, 10, -4 }, { 161379, 10, -4 }, { 157394, 10, -4 }, { 149073, 10, -4 }, { 155273, 10, -4 }, { 161473, 10, -4 }, { 2, 10, 0 } }, y { { 95, 10, -3 }, { 2595, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { -1405, 10, -3 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { -2905, 10, -3 }, { 207, 10, -2 }, { 207, 10, -2 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 67, 10, -2 }, { 207, 10, -2 }, { 207, 10, -2 }, { 202, 10, -2 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 207, 10, -2 }, { 207, 10, -2 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 6201, 10, -4 }, { 2215, 10, -3 }, { -215, 10, -3 }, { 207, 10, -2 }, { 207, 10, -2 }, { 2027, 10, -4 }, { -4876, 10, -4 }, { -5127, 10, -4 }, { 1776, 10, -4 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { -12973, 10, -4 }, { -19876, 10, -4 }, { -20127, 10, -4 }, { -13224, 10, -4 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { 1285, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 7, 9 }, aid2 { 27, 30 } } } } } }, 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 { 289, 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 3 }, { 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 15 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000801101200010000400004C00009000388C8A08000000000000000000000000000 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 "(Z)-9,10-dihydroxyoctadec-12-enoic 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 "(Z)-9,10-dihydroxy-12-octadecenoic 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 "(Z)-9,10-dihydroxyoctadec-12-enoic 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 "(Z)-9,10-dihydroxyoctadec-12-enoic 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 "(Z)-9,10-bis(oxidanyl)octadec-12-enoic 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 "(Z)-9,10-dihydroxyoctadec-12-enoic 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/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6 -9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XEBKSQSGNGRGDW-YFHOEESVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 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 "314.24570956" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H34O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.5" }, { 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(C(CCCCCCCC(=O)O)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 "CCCCC/C=C\CC(C(CCCCCCCC(=O)O)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 { 778, 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 "314.24570956" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }