PC-Compounds ::= { { id { id cid 9548880 }, 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, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 14, 24, 55, 56, 24, 6, 7, 25, 26, 8, 27, 28, 11, 29, 30, 12, 31, 32, 10, 15, 33, 34, 17, 35, 36, 18, 37, 38, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 13, bottom 20, below 43, parity clockwise, type tetrahedral }, planar { left 11, ltop 7, lbottom 37, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 9, lbottom 44, right 16, rtop 13, rbottom 45, parity same, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, 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 { { 68671, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 2, 10, 0 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 63301, 10, -4 }, { 100021, 10, -4 }, { 85991, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 117341, 10, -4 }, { 6001, 10, -3 } }, y { { -405, 10, -3 }, { 5095, 10, -3 }, { -905, 10, -3 }, { 3595, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { -2405, 10, -3 }, { -4905, 10, -3 }, { 2095, 10, -3 }, { 2595, 10, -3 }, { -1905, 10, -3 }, { -5405, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 3595, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 4095, 10, -3 }, { -32973, 10, -4 }, { -39876, 10, -4 }, { -40127, 10, -4 }, { -33224, 10, -4 }, { -25127, 10, -4 }, { -18224, 10, -4 }, { -47973, 10, -4 }, { -54876, 10, -4 }, { 26776, 10, -4 }, { 19873, 10, -4 }, { 20124, 10, -4 }, { 27027, 10, -4 }, { -2215, 10, -3 }, { -59419, 10, -4 }, { -5715, 10, -3 }, { -48681, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 285, 10, -3 }, { 785, 10, -3 }, { -25, 10, -3 }, { 41776, 10, -4 }, { 34873, 10, -4 }, { -595, 10, -3 }, { -9876, 10, -4 }, { -2973, 10, -4 }, { 1715, 10, -3 }, { 905, 10, -3 }, { -25, 10, -3 }, { 1715, 10, -3 }, { 5405, 10, -3 }, { -1525, 10, -3 } }, style { annotation { wedge-down }, aid1 { 14 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 408, 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 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000 0008080100000808041200010000500004C0000880038800000000000000000000000000000000 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 "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic 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 "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoi c 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 "(5Z,8S,9E,11Z,14Z)-8-hy droperoxyicosa-5,9,11,14-tetraenoic 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 "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic 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 "(5Z,8S,9E,11Z,14Z)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoi c 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 "(5Z,8S,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoi c 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/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17- 14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,2 1,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQUFCXFFOZDXLA-VYOQERLCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "336.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC=CCC=CC=CC(CC=CCCCC(=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 "CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCC(=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 "336.23005950" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }