PC-Compounds ::= { { id { id cid 45359963 }, 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, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 49, 12, 50, 15, 56, 23, 57, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 12, 30, 11, 31, 32, 13, 33, 34, 16, 35, 17, 36, 37, 15, 18, 38, 39, 19, 40, 19, 41, 21, 42, 43, 20, 44, 45, 46, 22, 47, 48, 51, 52, 53, 23, 54, 55 }, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 19, below 40, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 41, right 19, rtop 15, 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 { { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 75252, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 66592, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 49272, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 } }, y { { 35, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 281, 10, -2 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 169, 10, -2 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 38, 10, -2 }, { 312, 10, -2 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 231, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 381, 10, -2 }, { 69, 10, -2 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -12, 10, -2 }, { -381, 10, -2 } }, style { annotation { wavy, wavy, wavy }, aid1 { 9, 12, 15 }, aid2 { 1, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 0008080100000801141200010000500004C00009100388C8A08000000000000000000000000000 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)-6,9,10-trihydroxyoctadec-7-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)-6,9,10-trihydroxy-7-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)-6,9,10-trihydroxyoctadec-7-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)-6,9,10-trihydroxyoctadec-7-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)-6,9,10-tris(oxidanyl)octadec-7-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)-6,9,10-trihydroxyoctadec-7-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/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(1 9)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KFPLVZLISLBBSJ-YPKPFQOOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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=CC(CCCCC(=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 } } }