PC-Compounds ::= { { id { id cid 54493414 }, 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, 58 }, element { o, o, o, o, c, c, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 18, 19, 57, 19, 58, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 19, 35, 36, 17, 37, 13, 15, 38, 39, 16, 40, 41, 17, 18, 44, 45, 20, 42, 43, 21, 46, 47, 48, 22, 49, 23, 50, 51, 52, 53, 24, 54, 24, 55, 56 }, order { 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, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 14, bottom 22, below 49, parity any, type tetrahedral }, planar { left 11, ltop 9, lbottom 37, right 17, rtop 14, rbottom 48, parity any, type planar }, planar { left 20, ltop 15, lbottom 50, right 23, rtop 24, rbottom 55, parity any, type planar }, planar { left 22, ltop 18, lbottom 54, right 24, rtop 23, rbottom 56, 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, 56, 57, 58 }, conformers { { x { { 97942, 10, -4 }, { 193205, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 167224, 10, -4 }, { 132583, 10, -4 }, { 175885, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 184545, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 123923, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 115263, 10, -4 }, { 92573, 10, -4 }, { 63301, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 198574, 10, -4 }, { 89282, 10, -4 } }, y { { -19, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 193, 10, -2 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 19, 10, -2 }, { 5, 10, -1 }, { 19, 10, -2 }, { 18469, 10, -4 }, { 162, 10, -2 }, { 7731, 10, -4 }, { 193, 10, -2 }, { 193, 10, -2 }, { 19, 10, -2 }, { 1, 10, 0 }, { -131, 10, -2 } }, style { annotation { crossed, wavy, crossed, crossed }, aid1 { 11, 18, 20, 22 }, aid2 { 17, 14, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 372, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 16 }, { 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000 0008080100000808041200010000500004C00008800388C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-hydroperoxyicosa-8,12,14-trienoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-hydroperoxyeicosa-8,12,14-trienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-hydroperoxyicosa-8,12,14-trienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-hydroperoxyicosa-8,12,14-trienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-(dioxidanyl)icosa-8,12,14-trienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-hydroperoxyeicosa-8,12,14-trienoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11- 8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H, 21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XXJNUAYGKYFCTM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 59, 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 "338.24570956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H34O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC=CC=CC(CC=CCCCCCCC(=O)O)OO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC=CC=CC(CC=CCCCCCCC(=O)O)OO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 668, 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 "338.24570956" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }