PC-Compounds ::= { { id { id cid 57164177 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 7, 50, 12, 54, 20, 23, 55, 23, 7, 8, 24, 25, 12, 26, 11, 27, 28, 10, 13, 29, 30, 14, 31, 32, 17, 33, 34, 18, 35, 15, 36, 37, 16, 38, 39, 19, 40, 41, 20, 42, 43, 22, 44, 45, 21, 46, 23, 47, 48, 21, 49, 51, 52, 53 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 7, bottom 18, below 35, parity any, type tetrahedral }, planar { left 18, ltop 12, lbottom 46, right 21, rtop 20, rbottom 49, 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 { { 137953, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 155273, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 163933, 10, -4 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 172594, 10, -4 }, { 120632, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 181254, 10, -4 }, { 3403, 10, -3 }, { 142628, 10, -4 }, { 150598, 10, -4 }, { 143322, 10, -4 }, { 159258, 10, -4 }, { 151288, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 159948, 10, -4 }, { 167919, 10, -4 }, { 123923, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 176579, 10, -4 }, { 168608, 10, -4 }, { 120632, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 111972, 10, -4 }, { 143322, 10, -4 }, { 178154, 10, -4 }, { 186623, 10, -4 }, { 184354, 10, -4 }, { 123923, 10, -4 }, { 2, 10, 0 } }, y { { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 56, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 156, 10, -2 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { -156, 10, -2 }, { 6, 10, -2 } }, style { annotation { wavy, wavy, crossed }, aid1 { 7, 12, 18 }, aid2 { 1, 2, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 351, 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 3 }, { 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 00000000000000000000001A00000800000814A080020208000002008800A0D208000000002000 0008080100004801141200010000500004C00009118388C8A08000000000000000000000000000 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 "12,13-dihydroxy-9-oxo-octadec-10-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 "12,13-dihydroxy-9-oxo-10-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 "12,13-dihydroxy-9-oxooctadec-10-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 "12,13-dihydroxy-9-oxooctadec-10-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 "12,13-bis(oxidanyl)-9-oxidanylidene-octadec-10-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 "12,13-dihydroxy-9-keto-octadec-10-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/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8 -5-4-6-9-12-18(22)23/h13-14,16-17,20-21H,2-12H2,1H3,(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 "QMKHGSJBAHFCPY-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 { 3, 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 "328.22497412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H32O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C(C=CC(=O)CCCCCCCC(=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 "CCCCCC(C(C=CC(=O)CCCCCCCC(=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 { 948, 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 "328.22497412" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }