PC-Compounds ::= { { id { id cid 5283203 }, 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, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 19, 38, 39, 17, 18, 40, 41, 20, 42, 20, 43, 44, 21, 45, 46, 23, 47, 48, 49, 22, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 12, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 16, ltop 13, lbottom 42, right 20, rtop 17, rbottom 49, 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 }, { 113312, 10, -4 }, { 121972, 10, -4 }, { 7001, 10, -3 }, { 6001, 10, -3 }, { 78671, 10, -4 }, { 5135, 10, -3 }, { 87331, 10, -4 }, { 4269, 10, -3 }, { 95991, 10, -4 }, { 3403, 10, -3 }, { 95991, 10, -4 }, { 3403, 10, -3 }, { 104651, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 104651, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 113312, 10, -4 }, { 74394, 10, -4 }, { 55626, 10, -4 }, { 82656, 10, -4 }, { 74685, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 87331, 10, -4 }, { 4269, 10, -3 }, { 10136, 10, -3 }, { 2866, 10, -3 }, { 93871, 10, -4 }, { 89885, 10, -4 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 106772, 10, -4 }, { 110757, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 2, 10, 0 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 102531, 10, -4 }, { 98546, 10, -4 }, { 2, 10, 0 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 }, { 118681, 10, -4 } }, y { { -3683, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -2817, 10, -3 }, { -2817, 10, -3 }, { -2317, 10, -3 }, { -2317, 10, -3 }, { -2817, 10, -3 }, { -2817, 10, -3 }, { -2317, 10, -3 }, { -2317, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { -817, 10, -3 }, { 683, 10, -3 }, { 2183, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { 3183, 10, -3 }, { 3683, 10, -3 }, { 683, 10, -3 }, { -32554, 10, -4 }, { -32554, 10, -4 }, { -1842, 10, -3 }, { -1842, 10, -3 }, { -1842, 10, -3 }, { -1842, 10, -3 }, { -3437, 10, -3 }, { -3437, 10, -3 }, { -2627, 10, -3 }, { -2627, 10, -3 }, { -7344, 10, -4 }, { -14246, 10, -4 }, { -14246, 10, -4 }, { -7344, 10, -4 }, { -13996, 10, -4 }, { -7093, 10, -4 }, { 22656, 10, -4 }, { 15754, 10, -4 }, { -1127, 10, -3 }, { 1004, 10, -4 }, { 7907, 10, -4 }, { 16004, 10, -4 }, { 22907, 10, -4 }, { 7656, 10, -4 }, { 754, 10, -4 }, { 493, 10, -3 }, { 37656, 10, -4 }, { 30753, 10, -4 }, { 31461, 10, -4 }, { 3993, 10, -3 }, { 422, 10, -2 }, { 1993, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 4, 5 }, aid2 { 6, 7 } } } } } }, 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 "3.4.6.11", 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 0008080100000800001200010002400004C0000800038800000000000000000000000000000000 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 "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-eno ic 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 "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]-2-oxiranyl]-5-hepteno ic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]o xiran-2-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-eno ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-eno ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-eno ic 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/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16- 13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/ b7-6-,12-9-,13-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBWQSCSXHFNTMO-TYAUOURKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 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 "CCCCCC=CCC=CCC1C(O1)CC=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=C\C/C=C\CC1C(O1)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 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }