PC-Compounds ::= { { id { id cid 53394641 }, 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 }, isotope { { aid 40, value 2 }, { aid 41, value 2 }, { aid 42, value 2 }, { aid 43, value 2 }, { aid 44, value 2 }, { aid 45, value 2 }, { aid 48, value 2 }, { aid 49, value 2 }, { aid 52, value 2 }, { aid 53, value 2 }, { aid 54, value 2 } } }, 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, 16, 17, 17, 17, 18, 18, 19, 20, 20, 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, 18, 36, 37, 20, 38, 39, 16, 17, 40, 41, 19, 44, 45, 21, 42, 43, 19, 46, 47, 23, 50, 51, 22, 48, 49, 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, single, single, single, single, single, single, double, 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 any, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity any, type planar }, planar { left 18, ltop 13, lbottom 46, right 19, rtop 16, rbottom 47, 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 }, conformers { { x { { 125632, 10, -4 }, { 199914, 10, -4 }, { 191254, 10, -4 }, { 130632, 10, -4 }, { 120632, 10, -4 }, { 139292, 10, -4 }, { 111972, 10, -4 }, { 147953, 10, -4 }, { 103312, 10, -4 }, { 156613, 10, -4 }, { 94651, 10, -4 }, { 165273, 10, -4 }, { 85991, 10, -4 }, { 173933, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 182594, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 191254, 10, -4 }, { 135016, 10, -4 }, { 116248, 10, -4 }, { 143278, 10, -4 }, { 135307, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 147953, 10, -4 }, { 103312, 10, -4 }, { 156613, 10, -4 }, { 94651, 10, -4 }, { 161288, 10, -4 }, { 169258, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 177919, 10, -4 }, { 169948, 10, -4 }, { 4825, 10, -3 }, { 5445, 10, -3 }, { 3959, 10, -3 }, { 4579, 10, -3 }, { 5691, 10, -3 }, { 6311, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 3093, 10, -3 }, { 3713, 10, -3 }, { 178608, 10, -4 }, { 186579, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 28469, 10, -4 }, { 205284, 10, -4 } }, y { { -19515, 10, -4 }, { -10855, 10, -4 }, { 4145, 10, -4 }, { -10855, 10, -4 }, { -10855, 10, -4 }, { -5855, 10, -4 }, { -5855, 10, -4 }, { -10855, 10, -4 }, { -10855, 10, -4 }, { -5855, 10, -4 }, { -5855, 10, -4 }, { -10855, 10, -4 }, { -10855, 10, -4 }, { -5855, 10, -4 }, { -855, 10, -4 }, { -5855, 10, -4 }, { 4145, 10, -4 }, { -5855, 10, -4 }, { -10855, 10, -4 }, { -10855, 10, -4 }, { 9145, 10, -4 }, { 14145, 10, -4 }, { -5855, 10, -4 }, { -15239, 10, -4 }, { -15239, 10, -4 }, { -1105, 10, -4 }, { -1105, 10, -4 }, { -1105, 10, -4 }, { -1105, 10, -4 }, { -17055, 10, -4 }, { -17055, 10, -4 }, { 345, 10, -4 }, { 345, 10, -4 }, { -15604, 10, -4 }, { -15604, 10, -4 }, { -15604, 10, -4 }, { -15604, 10, -4 }, { -1105, 10, -4 }, { -1105, 10, -4 }, { -6224, 10, -4 }, { 4515, 10, -4 }, { -1224, 10, -4 }, { 9515, 10, -4 }, { -11224, 10, -4 }, { -485, 10, -4 }, { 345, 10, -4 }, { -17055, 10, -4 }, { 3776, 10, -4 }, { 14515, 10, -4 }, { -15604, 10, -4 }, { -15604, 10, -4 }, { 17245, 10, -4 }, { 8776, 10, -4 }, { 19515, 10, -4 }, { -7755, 10, -4 } }, style { annotation { wavy, wavy, crossed, crossed, crossed }, aid1 { 4, 5, 8, 9, 18 }, aid2 { 6, 7, 10, 11, 19 } } } } } }, 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 "3.4.6.11", 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 "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)oxiran-2-yl]hept-5-enoic 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 "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)-2-oxiranyl]-5-heptenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)oxiran-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 "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)oxiran-2-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)oxiran-2-yl]hept-5-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5- dienyl)oxiran-2-yl]hept-5-enoic 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)/ i1D3,2D2,3D2,4D2,5D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBWQSCSXHFNTMO-GILSBCIXSA-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 "331.30418908" }, { 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 "331.5" }, { 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 "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C( [2H])([2H])C=CCC=CCC1C(O1)CC=CCCCC(=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 "331.30418908" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 11, covalent-unit 1, tautomers -1 } } }