PC-Compounds ::= { { id { id cid 8430 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 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, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 19, 52, 20, 53, 15, 16, 17, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 15, 35, 36, 14, 37, 38, 18, 39, 40, 19, 41, 42, 20, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 68671, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 155273, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 152173, 10, -4 }, { 160643, 10, -4 }, { 158373, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 } }, y { { 2155, 10, -3 }, { 1155, 10, -3 }, { -1845, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { 163, 10, -2 }, { -9276, 10, -4 }, { -2373, 10, -4 }, { 1181, 10, -4 }, { 345, 10, -3 }, { 11919, 10, -4 }, { 1801, 10, -4 }, { 1801, 10, -4 }, { -2624, 10, -4 }, { -9527, 10, -4 }, { 845, 10, -3 }, { -2155, 10, -3 } } } } } }, 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 { 216, 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 3 }, { 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 14 }, { 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 00000000000000000000001E00000800000800E180060200030002000800011010000000000000 000000010800000210120080000400000006009000011888808000000000000000000000000000 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 "N,N-bis(2-hydroxyethyl)dodecanamide" }, { 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 "N,N-bis(2-hydroxyethyl)dodecanamide" }, { 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 "N,N-bis(2-hydroxyethyl)dodecanamide" }, { 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 "N,N-bis(2-hydroxyethyl)dodecanamide" }, { 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 "N,N-bis(2-hydroxyethyl)dodecanamide" }, { 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 "N,N-bis(2-hydroxyethyl)lauramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14 -18)13-15-19/h18-19H,2-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AOMUHOFOVNGZAN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "287.24604391" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H33NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "287.44" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC(=O)N(CCO)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC(=O)N(CCO)CCO" }, { 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 { 608, 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 "287.24604391" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }