PC-Compounds ::= { { id { id cid 25320772 }, 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 }, element { 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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 }, conformers { { x { { 6501, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 7001, 10, -3 }, { 6001, 10, -3 }, { 78671, 10, -4 }, { 5135, 10, -3 }, { 87331, 10, -4 }, { 95991, 10, -4 }, { 4269, 10, -3 }, { 104651, 10, -4 }, { 3403, 10, -3 }, { 113312, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 74394, 10, -4 }, { 55626, 10, -4 }, { 82656, 10, -4 }, { 74685, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 83346, 10, -4 }, { 91316, 10, -4 }, { 99976, 10, -4 }, { 92006, 10, -4 }, { 4269, 10, -3 }, { 100666, 10, -4 }, { 108637, 10, -4 }, { 2866, 10, -3 }, { 116412, 10, -4 }, { 118681, 10, -4 }, { 110212, 10, -4 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 9136, 10, -3 } }, y { { -3433, 10, -3 }, { 1933, 10, -3 }, { 3433, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -2567, 10, -3 }, { -2067, 10, -3 }, { -2067, 10, -3 }, { -1067, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { -30054, 10, -4 }, { -30054, 10, -4 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -30419, 10, -4 }, { -30419, 10, -4 }, { -1592, 10, -3 }, { -1592, 10, -3 }, { -3187, 10, -3 }, { -30419, 10, -4 }, { -30419, 10, -4 }, { -2377, 10, -3 }, { -26039, 10, -4 }, { -1757, 10, -3 }, { -153, 10, -2 }, { -11746, 10, -4 }, { -4844, 10, -4 }, { -877, 10, -3 }, { 743, 10, -3 }, { 3504, 10, -4 }, { 10407, 10, -4 }, { 14581, 10, -4 }, { 14581, 10, -4 }, { 2908, 10, -3 }, { 2908, 10, -3 }, { 2243, 10, -3 }, { 3053, 10, -3 }, { 14581, 10, -4 }, { 14581, 10, -4 }, { 2243, 10, -3 } }, style { annotation { wedge-up, wedge-down }, aid1 { 4, 5 }, aid2 { 6, 7 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 396, 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 3 }, { 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 1 }, { 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 14 }, { 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 '00000371F07830000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800001200010002400004C00008000388C0A00000000000000000000000000000 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 "(5Z,8Z,11Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]trideca-5,8,11 -trienoic 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 "(5Z,8Z,11Z)-13-[(2R,3R)-3-pentyl-2-oxiranyl]trideca-5,8,11 -trienoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-[(2R,3R) -3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]trideca-5,8,11 -trienoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]trideca-5,8,11 -trienoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5Z,8Z,11Z)-13-[(2R,3R)-3-amyloxiran-2-yl]trideca-5,8,11-t rienoic 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/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4- 5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21, 22)/b6-4-,9-7-,13-10-/t18-,19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JBSCUHKPLGKXKH-JHIAIUNDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 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 "320.23514488" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC[C@@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\CCCC(=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 { 498, 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 "320.23514488" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }