PC-Compounds ::= { { id { id cid 10236635 }, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 49, 7, 50, 22, 56, 22, 6, 7, 23, 8, 24, 25, 9, 26, 10, 27, 28, 17, 29, 30, 16, 31, 32, 12, 13, 33, 34, 14, 35, 36, 15, 37, 38, 18, 39, 40, 19, 41, 42, 21, 43, 44, 19, 45, 20, 46, 47, 48, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 9, below 26, parity any, type tetrahedral }, planar { left 17, ltop 9, lbottom 45, right 19, rtop 15, 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 { { 97942, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 141244, 10, -4 }, { 2866, 10, -3 }, { 90581, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 96643, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 71962, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 57932, 10, -4 }, { 103312, 10, -4 }, { 83913, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 138144, 10, -4 }, { 146613, 10, -4 }, { 144344, 10, -4 }, { 23291, 10, -4 } }, y { { -175, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { -2325, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -3675, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -387, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -306, 10, -2 }, { -144, 10, -2 }, { -456, 10, -2 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -37869, 10, -4 }, { -356, 10, -2 }, { -27131, 10, -4 }, { 456, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 5, 7 }, aid2 { 23, 26 } } } } } }, 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)-12,13-dihydroxyoctadec-9-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)-12,13-dihydroxy-9-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)-12,13-dihydroxyoctadec-9-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)-12,13-dihydroxyoctadec-9-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)-12,13-bis(oxidanyl)octadec-9-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)-12,13-dihydroxyoctadec-9-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/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7 -9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CQSLTKIXAJTQGA-FLIBITNWSA-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(C(CC=CCCCCCCCC(=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 "CCCCCC(C(C/C=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 } } }