PC-Compounds ::= { { id { id cid 53752343 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 23, 51, 23, 7, 8, 11, 6, 9, 24, 25, 12, 26, 27, 13, 14, 16, 28, 29, 15, 30, 31, 11, 13, 32, 33, 34, 21, 35, 36, 19, 37, 19, 38, 20, 39, 18, 20, 40, 41, 22, 42, 43, 44, 45, 46, 47, 48, 23, 49, 50 }, order { double, single, single, double, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 13, right 14, rtop 19, rbottom 37, parity any, type planar }, planar { left 15, ltop 9, lbottom 38, right 19, rtop 14, rbottom 44, parity any, type planar }, planar { left 16, ltop 8, lbottom 39, right 20, rtop 17, rbottom 45, 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 }, conformers { { x { { 103299, 10, -4 }, { 25896, 10, -4 }, { 20544, 10, -4 }, { 77608, 10, -4 }, { 103018, 10, -4 }, { 111679, 10, -4 }, { 85698, 10, -4 }, { 68097, 10, -4 }, { 103018, 10, -4 }, { 90698, 10, -4 }, { 80698, 10, -4 }, { 111679, 10, -4 }, { 93788, 10, -4 }, { 85698, 10, -4 }, { 94358, 10, -4 }, { 60666, 10, -4 }, { 49076, 10, -4 }, { 39565, 10, -4 }, { 94358, 10, -4 }, { 51155, 10, -4 }, { 120339, 10, -4 }, { 37486, 10, -4 }, { 27976, 10, -4 }, { 100898, 10, -4 }, { 96912, 10, -4 }, { 113799, 10, -4 }, { 117784, 10, -4 }, { 71008, 10, -4 }, { 63211, 10, -4 }, { 105139, 10, -4 }, { 109124, 10, -4 }, { 9005, 10, -3 }, { 96762, 10, -4 }, { 77054, 10, -4 }, { 109558, 10, -4 }, { 105573, 10, -4 }, { 80328, 10, -4 }, { 88989, 10, -4 }, { 61955, 10, -4 }, { 55272, 10, -4 }, { 49939, 10, -4 }, { 33369, 10, -4 }, { 38702, 10, -4 }, { 99727, 10, -4 }, { 46548, 10, -4 }, { 123439, 10, -4 }, { 125708, 10, -4 }, { 117239, 10, -4 }, { 43682, 10, -4 }, { 38349, 10, -4 }, { 2, 10, 0 } }, y { { -25016, 10, -4 }, { 6908, 10, -4 }, { -9565, 10, -4 }, { -28106, 10, -4 }, { 17772, 10, -4 }, { 22772, 10, -4 }, { -22228, 10, -4 }, { -25016, 10, -4 }, { 7772, 10, -4 }, { -37617, 10, -4 }, { -37617, 10, -4 }, { 32772, 10, -4 }, { -28106, 10, -4 }, { -12228, 10, -4 }, { 2772, 10, -4 }, { -31707, 10, -4 }, { -18836, 10, -4 }, { -15745, 10, -4 }, { -7228, 10, -4 }, { -28617, 10, -4 }, { 37772, 10, -4 }, { -5964, 10, -4 }, { -2874, 10, -4 }, { 23598, 10, -4 }, { 16695, 10, -4 }, { 16946, 10, -4 }, { 23848, 10, -4 }, { -19542, 10, -4 }, { -21199, 10, -4 }, { 1946, 10, -4 }, { 8848, 10, -4 }, { -43783, 10, -4 }, { -38906, 10, -4 }, { -42633, 10, -4 }, { 38598, 10, -4 }, { 31695, 10, -4 }, { -9128, 10, -4 }, { 5872, 10, -4 }, { -37772, 10, -4 }, { -18619, 10, -4 }, { -12696, 10, -4 }, { -15962, 10, -4 }, { -21885, 10, -4 }, { -10328, 10, -4 }, { -32766, 10, -4 }, { 32402, 10, -4 }, { 40872, 10, -4 }, { 43141, 10, -4 }, { -5748, 10, -4 }, { 176, 10, -4 }, { 8824, 10, -4 } }, style { annotation { crossed, crossed }, aid1 { 7, 15 }, aid2 { 14, 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 { 507, 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 00000000000000000000001A00000800000C048080000208000002008802A0D208000000002000 000808010000480800120001000040000480000881838880000000000000000000000000000000 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-(5-oct-2-enylidene-4-oxo-cyclopenten-1-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-(5-oct-2-enylidene-4-oxo-1-cyclopentenyl)-5-heptenoi c 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-(5-oct-2-enylidene-4-oxocyclopenten-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 "(Z)-7-(5-oct-2-enylidene-4-oxocyclopenten-1-yl)hept-5-enoi c 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-(5-oct-2-enylidene-4-oxidanylidene-cyclopenten-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 "(Z)-7-(4-keto-5-oct-2-enylidene-cyclopenten-1-yl)hept-5-en oic 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/h6-7,9-10,13,15H,2-5,8,11-12,14,16H2,1H3,(H,22,23)/b9- 7-,10-6?,18-13?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DCAJZXANDJUOFS-DQCIBNDSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 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 "316.20384475" }, { 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 "316.4" }, { 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(=O)CC=C1CC=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 "CCCCCC=CC=C1C(=O)CC=C1C/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 { 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 "316.20384475" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 1, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }