PC-Compounds ::= { { id { id cid 5312419 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 18, 48, 18, 4, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 16, 33, 34, 14, 35, 13, 15, 36, 37, 14, 38, 39, 42, 17, 40, 41, 43, 44, 45, 18, 46, 47 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 35, right 14, rtop 13, rbottom 42, 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 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 109417, 10, -4 }, { 105432, 10, -4 }, { 97206, 10, -4 }, { 101191, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 105866, 10, -4 }, { 109851, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 126738, 10, -4 }, { 122753, 10, -4 }, { 9136, 10, -3 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 77331, 10, -4 }, { 114432, 10, -4 }, { 120632, 10, -4 }, { 126832, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 2, 10, 0 } }, y { { 344, 10, -2 }, { 194, 10, -2 }, { -6, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { 294, 10, -2 }, { -406, 10, -2 }, { 344, 10, -2 }, { 294, 10, -2 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { 5477, 10, -4 }, { -1426, 10, -4 }, { -16677, 10, -4 }, { -9774, 10, -4 }, { 13323, 10, -4 }, { 20226, 10, -4 }, { -24523, 10, -4 }, { -31426, 10, -4 }, { 20477, 10, -4 }, { 13574, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { 325, 10, -2 }, { 3915, 10, -3 }, { 3915, 10, -3 }, { 24651, 10, -4 }, { 24651, 10, -4 }, { 24651, 10, -4 }, { 24651, 10, -4 }, { 406, 10, -2 }, { -406, 10, -2 }, { -468, 10, -2 }, { -406, 10, -2 }, { 3915, 10, -3 }, { 3915, 10, -3 }, { 313, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 209, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000800808000020800000200880020D208000000002000 0008080100000800001200010000400004800008000388C8800000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-hexadec-6-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-6-hexadecenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-hexadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-hexadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-hexadec-6-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-hexadec-6-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16( 17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NNNVXFKZMRGJPM-KHPPLWFESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "254.224580195" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H30O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "254.41" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC=CCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC/C=C\CCCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "254.224580195" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }