PC-Compounds ::= { { id { id cid 2423 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 10, 28, 32, 71, 32, 34, 72, 35, 73, 34, 35, 9, 11, 12, 36, 13, 37, 38, 14, 16, 39, 40, 41, 42, 19, 43, 17, 44, 20, 45, 46, 17, 18, 47, 48, 21, 24, 49, 22, 50, 51, 23, 52, 25, 53, 54, 55, 56, 26, 57, 27, 30, 29, 58, 26, 59, 60, 32, 61, 62, 63, 64, 65, 31, 66, 34, 67, 33, 35, 68, 69, 70 }, order { single, single, single, single, double, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 14, bottom 16, below 39, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 43, right 19, rtop 23, rbottom 52, parity any, type planar }, planar { left 13, ltop 9, lbottom 44, right 17, rtop 15, rbottom 49, parity any, type planar }, planar { left 16, ltop 10, lbottom 21, right 24, rtop 29, rbottom 58, parity any, type planar }, planar { left 20, ltop 14, lbottom 53, right 25, rtop 26, rbottom 59, parity any, type planar }, planar { left 22, ltop 18, lbottom 57, right 26, rtop 25, rbottom 60, parity any, type planar }, planar { left 23, ltop 19, lbottom 27, right 30, rtop 34, rbottom 67, parity any, type planar }, planar { left 29, ltop 24, lbottom 66, right 31, rtop 33, rbottom 35, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 163933, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 215895, 10, -4 }, { 25369, 10, -4 }, { 207235, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 163933, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 103312, 10, -4 }, { 172594, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 146613, 10, -4 }, { 172594, 10, -4 }, { 120632, 10, -4 }, { 4269, 10, -3 }, { 181254, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 3403, 10, -3 }, { 172594, 10, -4 }, { 189914, 10, -4 }, { 4269, 10, -3 }, { 198574, 10, -4 }, { 3403, 10, -3 }, { 198574, 10, -4 }, { 3403, 10, -3 }, { 207235, 10, -4 }, { 63301, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 169303, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 159258, 10, -4 }, { 151288, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 94651, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 5135, 10, -3 }, { 146613, 10, -4 }, { 178794, 10, -4 }, { 172594, 10, -4 }, { 166394, 10, -4 }, { 120632, 10, -4 }, { 181254, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 169494, 10, -4 }, { 177963, 10, -4 }, { 175694, 10, -4 }, { 189914, 10, -4 }, { 48059, 10, -4 }, { 192374, 10, -4 }, { 198574, 10, -4 }, { 204774, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 221264, 10, -4 } }, y { { -595, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { -2095, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { 1215, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 95, 10, -3 }, { 1905, 10, -3 }, { 2525, 10, -3 }, { 1905, 10, -3 }, { -215, 10, -3 }, { 1525, 10, -3 }, { 138, 10, -2 }, { 138, 10, -2 }, { 138, 10, -2 }, { 138, 10, -2 }, { -215, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 1525, 10, -3 }, { -215, 10, -3 }, { 1905, 10, -3 }, { 2525, 10, -3 }, { 1905, 10, -3 }, { 1525, 10, -3 }, { -215, 10, -3 }, { 1525, 10, -3 }, { -215, 10, -3 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { -16319, 10, -4 }, { -1405, 10, -3 }, { -5581, 10, -4 }, { 1525, 10, -3 }, { -905, 10, -3 }, { -595, 10, -3 }, { -1215, 10, -3 }, { -595, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { 715, 10, -3 } }, style { annotation { wavy, wavy, crossed, crossed, crossed, crossed, crossed, crossed, crossed }, aid1 { 8, 10, 12, 13, 16, 20, 22, 23, 29 }, aid2 { 11, 14, 19, 17, 24, 25, 26, 30, 31 } } } } } }, 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 { 898, 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 7 }, { 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 3 }, { 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 17 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000D14A08002020800000600880220D208000000002000 0008080100004808041200210000500004C00008B1820000000800000000000000000000000000 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 "20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8 ,10,14,18,20-heptaenedioic 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 "20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8, 10,14,18,20-heptaenedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8, 10,14,18,20-heptaenedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8, 10,14,18,20-heptaenedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "20-(2-hydroxy-2-oxoethyl)-6-methoxy-2,5,17-trimethyl-docos a-2,4,8,10,14,18,20-heptaenedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8 ,10,14,18,20-heptaenedioic 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/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)1 3-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H, 5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SHCXABJSXUACKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 57, 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 "486.26175355" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H38O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(= O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(= 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 { 121, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.26175355" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 7, bond-chiral-def 0, bond-chiral-undef 7, isotope-atom 0, covalent-unit 1, tautomers -1 } } }