PC-Compounds ::= { { id { id cid 90835 }, 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 }, element { 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, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 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, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 8, 25, 25, 4, 5, 8, 37, 6, 38, 39, 7, 40, 41, 9, 42, 43, 10, 44, 45, 46, 47, 11, 48, 49, 12, 50, 51, 13, 52, 53, 14, 54, 55, 15, 56, 57, 17, 58, 59, 16, 60, 61, 26, 62, 63, 29, 64, 65, 19, 21, 66, 67, 20, 68, 69, 22, 72, 73, 23, 70, 71, 24, 74, 75, 27, 76, 77, 25, 78, 79, 31, 80, 81, 28, 82, 83, 30, 84, 85, 33, 86, 87, 32, 88, 89, 35, 90, 91, 34, 92, 93, 94, 95, 96, 36, 97, 98, 99, 100, 101, 102, 103, 104 }, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 37, parity any, type tetrahedral } }, 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 }, conformers { { x { { 123923, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 184545, 10, -4 }, { 149904, 10, -4 }, { 193205, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 201865, 10, -4 }, { 210526, 10, -4 }, { 80622, 10, -4 }, { 219186, 10, -4 }, { 2866, 10, -3 }, { 227846, 10, -4 }, { 71962, 10, -4 }, { 236506, 10, -4 }, { 2, 10, 0 }, { 245167, 10, -4 }, { 111972, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 171899, 10, -4 }, { 17987, 10, -3 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 18853, 10, -3 }, { 18056, 10, -3 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 18922, 10, -3 }, { 19719, 10, -3 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 205851, 10, -4 }, { 19788, 10, -3 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 223171, 10, -4 }, { 215201, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 223861, 10, -4 }, { 231831, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 240492, 10, -4 }, { 232521, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 242067, 10, -4 }, { 250536, 10, -4 }, { 248267, 10, -4 } }, y { { 225, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 194, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 27869, 10, -4 }, { 194, 10, -2 }, { 17131, 10, -4 }, { 17131, 10, -4 }, { 194, 10, -2 }, { 27869, 10, -4 } }, style { annotation { wavy }, aid1 { 3 }, aid2 { 5 } } } } } }, 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 { 419, 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 0 }, { 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 31 }, { 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 '00000371F07C30000000000000000000000000000000000000000000 00000000000000000000001A00000000000D00A080020208000004000800009008000000000000 0000000100000000001200000002000004000000000188C8E08E00000000000000000000000000 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 "2-octyldodecyl tetradecanoate" }, { 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 "tetradecanoic acid 2-octyldodecyl ester" }, { 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 "2-octyldodecyl tetradecanoate" }, { 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 "2-octyldodecyl tetradecanoate" }, { 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 "2-octyldodecyl tetradecanoate" }, { 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 "myristic acid 2-octyldodecyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H68O2/c1-4-7-10-13-16-18-19-20-22-25-28-31-34( 35)36-32-33(29-26-23-15-12-9-6-3)30-27-24-21-17-14-11-8-5-2/h33H,4-32H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BGRXBNZMPMGLQI-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 { 16, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.52193141" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H68O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "508.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC" }, { 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 { 263, 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 "508.52193141" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }