PC-Compounds ::= { { id { id cid 59136571 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, element { 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, 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, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 39, 39, 39, 41, 41, 41 }, aid2 { 6, 9, 38, 108, 40, 109, 38, 40, 7, 8, 42, 10, 43, 44, 11, 45, 46, 12, 16, 47, 13, 48, 49, 15, 50, 51, 14, 52, 53, 18, 54, 55, 17, 56, 57, 19, 58, 59, 25, 60, 61, 20, 62, 63, 21, 64, 65, 22, 66, 67, 23, 68, 69, 24, 70, 71, 26, 72, 73, 27, 74, 75, 28, 76, 77, 31, 78, 29, 79, 80, 30, 81, 82, 33, 83, 84, 36, 85, 86, 35, 87, 88, 32, 89, 34, 90, 91, 38, 92, 93, 37, 94, 95, 40, 96, 97, 98, 99, 100, 39, 101, 102, 41, 103, 104, 105, 106, 107 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 42, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 16, below 47, parity any, type tetrahedral }, planar { left 25, ltop 16, lbottom 78, right 31, rtop 89, rbottom 32, parity opposite, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, conformers { { x { { 120632, 10, -4 }, { 25369, 10, -4 }, { 172594, 10, -4 }, { 3403, 10, -3 }, { 155273, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 85991, 10, -4 }, { 137953, 10, -4 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 6001, 10, -3 }, { 146613, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 155273, 10, -4 }, { 163933, 10, -4 }, { 4269, 10, -3 }, { 172594, 10, -4 }, { 163933, 10, -4 }, { 77331, 10, -4 }, { 181254, 10, -4 }, { 3403, 10, -3 }, { 189914, 10, -4 }, { 163933, 10, -4 }, { 198574, 10, -4 }, { 111972, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 123923, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 123187, 10, -4 }, { 127172, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 144058, 10, -4 }, { 140073, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 141938, 10, -4 }, { 133967, 10, -4 }, { 131847, 10, -4 }, { 135832, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 140507, 10, -4 }, { 144492, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 146613, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 161379, 10, -4 }, { 157394, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 149167, 10, -4 }, { 153153, 10, -4 }, { 155273, 10, -4 }, { 159948, 10, -4 }, { 167919, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 176579, 10, -4 }, { 168608, 10, -4 }, { 170039, 10, -4 }, { 166054, 10, -4 }, { 74231, 10, -4 }, { 71962, 10, -4 }, { 80431, 10, -4 }, { 177269, 10, -4 }, { 185239, 10, -4 }, { 193899, 10, -4 }, { 185929, 10, -4 }, { 195474, 10, -4 }, { 203944, 10, -4 }, { 201674, 10, -4 }, { 2, 10, 0 }, { 172594, 10, -4 } }, y { { 381, 10, -2 }, { 331, 10, -2 }, { -419, 10, -2 }, { 481, 10, -2 }, { -419, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { 231, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { 231, 10, -2 }, { 381, 10, -2 }, { 181, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 81, 10, -2 }, { 331, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 381, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { 381, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { 381, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { -269, 10, -2 }, { -269, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { -369, 10, -2 }, { 331, 10, -2 }, { 393, 10, -2 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { 17274, 10, -4 }, { 24177, 10, -4 }, { 3, 10, 0 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 23926, 10, -4 }, { 17023, 10, -4 }, { 24177, 10, -4 }, { 17274, 10, -4 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { 17023, 10, -4 }, { 23926, 10, -4 }, { 2274, 10, -4 }, { 9177, 10, -4 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { 9177, 10, -4 }, { 2274, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 8926, 10, -4 }, { 2023, 10, -4 }, { 2023, 10, -4 }, { 8926, 10, -4 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { -12726, 10, -4 }, { -5823, 10, -4 }, { -5823, 10, -4 }, { -12726, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 269, 10, -2 }, { -6074, 10, -4 }, { -12977, 10, -4 }, { -12977, 10, -4 }, { -6074, 10, -4 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { -27726, 10, -4 }, { -20823, 10, -4 }, { -20823, 10, -4 }, { -27726, 10, -4 }, { 443, 10, -2 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { -27977, 10, -4 }, { -21074, 10, -4 }, { -21531, 10, -4 }, { -3, 10, 0 }, { -32269, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { 27731, 10, -4 }, { 3, 10, 0 }, { 38469, 10, -4 }, { 362, 10, -2 }, { -481, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 6, 9 }, aid2 { 8, 12 } } } } } }, 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 { 603, 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 5 }, { 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 2 }, { 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 33 }, { 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 '00000371F07C38000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800001200010002400004C00008000388C8A08000000000000000000000000000 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 "10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadecanoic 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 "10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoi c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[(E)-18-oxidanyl-18-oxidanylidene-octadec-6-en-9-yl]oxy octadecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]stearic 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/C36H68O5/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19 -25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h15 ,21,33-34H,3-14,16-20,22-32H2,1-2H3,(H,37,38)(H,39,40)/b21-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FHVFCEAPNUKJBJ-RCCKNPSSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 13, 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 "580.50667527" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C36H68O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "580.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(CCCCCCCCC(=O)O)OC(CCCCCCCCC(=O)O)CC=CCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(CCCCCCCCC(=O)O)OC(CCCCCCCCC(=O)O)C/C=C/CCCCC" }, { 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 { 838, 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 "580.50667527" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }