PC-Compounds ::= { { id { id cid 53394384 }, 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 }, 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 }, isotope { { aid 37, value 2 }, { aid 38, value 2 }, { aid 42, value 2 }, { aid 43, value 2 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 10, 25, 26, 8, 13, 9, 27, 9, 30, 16, 31, 12, 14, 28, 29, 17, 32, 33, 18, 34, 20, 35, 36, 16, 19, 37, 38, 39, 22, 40, 41, 20, 44, 21, 42, 43, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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 5, top 6, bottom 7, below 24, parity any, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity any, type planar }, planar { left 10, ltop 5, lbottom 31, right 16, rtop 15, rbottom 39, parity any, type planar }, planar { left 18, ltop 13, lbottom 44, right 20, rtop 14, rbottom 45, 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 }, conformers { { x { { 117276, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 91586, 10, -4 }, { 82075, 10, -4 }, { 99676, 10, -4 }, { 94676, 10, -4 }, { 107766, 10, -4 }, { 104676, 10, -4 }, { 74644, 10, -4 }, { 116996, 10, -4 }, { 125656, 10, -4 }, { 99676, 10, -4 }, { 116996, 10, -4 }, { 57702, 10, -4 }, { 65133, 10, -4 }, { 125656, 10, -4 }, { 108336, 10, -4 }, { 5027, 10, -3 }, { 108336, 10, -4 }, { 42839, 10, -4 }, { 134317, 10, -4 }, { 33328, 10, -4 }, { 87201, 10, -4 }, { 84986, 10, -4 }, { 77189, 10, -4 }, { 91031, 10, -4 }, { 114876, 10, -4 }, { 11089, 10, -3 }, { 10832, 10, -3 }, { 75932, 10, -4 }, { 127777, 10, -4 }, { 131762, 10, -4 }, { 94306, 10, -4 }, { 119117, 10, -4 }, { 123102, 10, -4 }, { 53553, 10, -4 }, { 6185, 10, -3 }, { 63844, 10, -4 }, { 123536, 10, -4 }, { 119551, 10, -4 }, { 46121, 10, -4 }, { 54419, 10, -4 }, { 113705, 10, -4 }, { 102967, 10, -4 }, { 39928, 10, -4 }, { 47724, 10, -4 }, { 137417, 10, -4 }, { 139686, 10, -4 }, { 131217, 10, -4 }, { 2, 10, 0 } }, y { { -17756, 10, -4 }, { -45032, 10, -4 }, { -28559, 10, -4 }, { -20846, 10, -4 }, { -17756, 10, -4 }, { -14968, 10, -4 }, { -30356, 10, -4 }, { -20846, 10, -4 }, { -30356, 10, -4 }, { -24447, 10, -4 }, { 25032, 10, -4 }, { 30032, 10, -4 }, { -4968, 10, -4 }, { 15032, 10, -4 }, { -28048, 10, -4 }, { -21357, 10, -4 }, { 40032, 10, -4 }, { 32, 10, -4 }, { -3474, 10, -3 }, { 10032, 10, -4 }, { -41431, 10, -4 }, { 45032, 10, -4 }, { -38341, 10, -4 }, { -2523, 10, -3 }, { -12282, 10, -4 }, { -13939, 10, -4 }, { -35372, 10, -4 }, { 30858, 10, -4 }, { 23955, 10, -4 }, { -35372, 10, -4 }, { -30512, 10, -4 }, { 24206, 10, -4 }, { 31109, 10, -4 }, { -1868, 10, -4 }, { 9206, 10, -4 }, { 16109, 10, -4 }, { -23441, 10, -4 }, { -32656, 10, -4 }, { -15292, 10, -4 }, { 45858, 10, -4 }, { 38955, 10, -4 }, { -30132, 10, -4 }, { -39347, 10, -4 }, { -3068, 10, -4 }, { 13132, 10, -4 }, { -46905, 10, -4 }, { -45248, 10, -4 }, { 39663, 10, -4 }, { 48132, 10, -4 }, { 50401, 10, -4 }, { -43116, 10, -4 } }, style { annotation { wavy, crossed, crossed, crossed }, aid1 { 4, 6, 10, 18 }, aid2 { 5, 13, 16, 20 } } } } } }, 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 { 495, 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 11 }, { 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 '00000371E07830000000000000000000000000000001000000000000 00000000000000000000001A00000800000D048080000208000002008802A0D208000000002000 000808010000480800120001000040000480000881838800000E00000000000000000000000000 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 "3,3,4,4-tetradeuterio-7-(5-oct-2-enylidene-4-oxo-cyclopent -2-en-1-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 "3,3,4,4-tetradeuterio-7-(5-oct-2-enylidene-4-oxo-1-cyclope nt-2-enyl)-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 "3,3,4,4-tetradeuterio-7-(5-oct-2-enylidene-4-oxocyclopent- 2-en-1-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 "3,3,4,4-tetradeuterio-7-(5-oct-2-enylidene-4-oxocyclopent- 2-en-1-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 "3,3,4,4-tetradeuterio-7-(5-oct-2-enylidene-4-oxidanylidene -cyclopent-2-en-1-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 "3,3,4,4-tetradeuterio-7-(4-keto-5-oct-2-enylidene-cyclopen t-2-en-1-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/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21) 12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/i8D 2,11D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VHRUMKCAEVRUBK-ZUPNMEAQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.22895173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28O3" }, { 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=CC=C1C(C=CC1=O)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])(CC(=O)O)C([2H])([2H])C=CCC1C=CC(=O)C1=CC=CCCCCC" }, { 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 { 544, 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 "320.22895173" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 4, covalent-unit 1, tautomers -1 } } }