PC-Compounds ::= { { id { id cid 5282273 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 24, 25, 25, 26, 27 }, aid2 { 13, 23, 68, 13, 19, 49, 5, 6, 28, 29, 7, 30, 31, 8, 32, 33, 13, 34, 35, 14, 36, 37, 10, 11, 38, 39, 12, 40, 41, 16, 42, 43, 17, 44, 45, 15, 46, 18, 48, 20, 47, 50, 51, 52, 22, 53, 54, 23, 55, 56, 21, 57, 25, 58, 59, 26, 60, 61, 62, 26, 27, 63, 64, 27, 65, 66, 67 }, order { 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 46, right 15, rtop 18, rbottom 48, parity same, type planar }, planar { left 16, ltop 11, lbottom 47, right 20, rtop 21, rbottom 57, parity same, type planar }, planar { left 22, ltop 18, lbottom 60, right 26, rtop 24, rbottom 66, parity same, type planar }, planar { left 25, ltop 21, lbottom 65, right 27, rtop 24, rbottom 67, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 129292, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 111972, 10, -4 }, { 80622, 10, -4 }, { 126002, 10, -4 }, { 5135, 10, -3 }, { 5445, 10, -3 }, { 45981, 10, -4 }, { 4825, 10, -3 }, { 118512, 10, -4 }, { 114526, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 94651, 10, -4 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 134662, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 114526, 10, -4 }, { 118512, 10, -4 }, { 111972, 10, -4 }, { 134662, 10, -4 }, { 126002, 10, -4 }, { 2, 10, 0 } }, y { { -331, 10, -2 }, { -231, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -181, 10, -2 }, { 219, 10, -2 }, { 119, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { 269, 10, -2 }, { 219, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { 119, 10, -2 }, { 269, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { -27849, 10, -4 }, { -27849, 10, -4 }, { -27849, 10, -4 }, { -27849, 10, -4 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { 1665, 10, -3 }, { 1665, 10, -3 }, { 6074, 10, -4 }, { 12977, 10, -4 }, { 2151, 10, -4 }, { 2151, 10, -4 }, { -293, 10, -2 }, { 25, 10, -1 }, { -212, 10, -2 }, { -119, 10, -2 }, { 17269, 10, -4 }, { 15, 10, -1 }, { 6531, 10, -4 }, { -2274, 10, -4 }, { -9177, 10, -4 }, { -27849, 10, -4 }, { -27849, 10, -4 }, { 331, 10, -2 }, { 1715, 10, -3 }, { 1715, 10, -3 }, { -62, 10, -2 }, { -1335, 10, -3 }, { -1335, 10, -3 }, { 12977, 10, -4 }, { 6074, 10, -4 }, { 331, 10, -2 }, { 1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 } } } } } }, 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 { 436, 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 2 }, { 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 18 }, { 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 '00000371F07A30000000000000000000000000000000000000000000 00000000000000000000001E00100800000800E18006020002C002008800215210000000002000 000808810800080210120081000400000096009800031888008000000000000000000000000000 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 "(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetra enamide" }, { 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 "(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetra enamide" }, { 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 "(7Z,10Z,13Z,16Z)-N-(2-h ydroxyethyl)docosa-7,10,13,16-tetraenamide" }, { 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 "(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetra enamide" }, { 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 "(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetra enamide" }, { 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 "(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetra enamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16 -17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H 2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FMVHVRYFQIXOAF-DOFZRALJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 64, 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 "375.313729551" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H41NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "375.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO" }, { 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 { 493, 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 "375.313729551" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }