PC-Compounds ::= { { id { id cid 54243777 }, 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, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 15, 51, 15, 4, 17, 58, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 18, 44, 19, 20, 45, 20, 46, 21, 47, 48, 49, 22, 50, 23, 52, 24, 53, 54, 55, 56, 57 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 3, top 19, bottom 20, below 45, parity clockwise, type tetrahedral }, planar { left 14, ltop 12, lbottom 43, right 16, rtop 18, rbottom 44, parity any, type planar }, planar { left 18, ltop 16, lbottom 46, right 20, rtop 17, rbottom 49, parity any, type planar }, planar { left 21, ltop 19, lbottom 50, right 22, rtop 23, rbottom 52, 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 { { 193205, 10, -4 }, { 184545, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 123923, 10, -4 }, { 158564, 10, -4 }, { 115263, 10, -4 }, { 167224, 10, -4 }, { 106603, 10, -4 }, { 175885, 10, -4 }, { 97942, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 198574, 10, -4 }, { 3732, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 54641, 10, -4 } }, y { { 131, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { 81, 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 }, { 81, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 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 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 19, 10, -2 }, { 193, 10, -2 }, { 5, 10, -1 }, { 19, 10, -2 }, { 1785, 10, -3 }, { 1785, 10, -3 }, { 193, 10, -2 }, { 19, 10, -2 }, { 1, 10, 0 }, { 193, 10, -2 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 18469, 10, -4 }, { 162, 10, -2 }, { 7731, 10, -4 }, { -131, 10, -2 } }, style { annotation { crossed, wedge-up, crossed, crossed }, aid1 { 14, 17, 18, 21 }, aid2 { 16, 3, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 "(15S)-15-hydroperoxyicosa-11,13,17-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 "(15S)-15-hydroperoxyeicosa-11,13,17-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 "(15S)-15-hydroperoxyicosa-11,13,17-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 "(15S)-15-hydroperoxyicosa-11,13,17-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 "(15S)-15-(dioxidanyl)icosa-11,13,17-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 "(15S)-15-hydroperoxyeicosa-11,13,17-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/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6 -8-10-12-15-18-20(21)22/h3,9,11,13-14,17,19,23H,2,4-8,10,12,15-16,18H2,1H3,(H, 21,22)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QRVCOMJHBWRUQE-IBGZPJMESA-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 "CCC=CCC(C=CC=CCCCCCCCCCC(=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 "CCC=CC[C@@H](C=CC=CCCCCCCCCCC(=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 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }