PC-Compounds ::= { { id { id cid 84447 }, 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, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 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, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49 }, aid2 { 10, 18, 11, 19, 12, 20, 13, 21, 18, 19, 20, 21, 10, 11, 12, 13, 50, 51, 52, 53, 54, 55, 56, 57, 18, 22, 58, 59, 19, 23, 60, 61, 20, 24, 62, 63, 21, 25, 64, 65, 26, 66, 67, 27, 68, 69, 28, 70, 71, 29, 72, 73, 30, 74, 75, 31, 76, 77, 32, 78, 79, 33, 80, 81, 34, 82, 83, 35, 84, 85, 36, 86, 87, 37, 88, 89, 38, 90, 91, 39, 92, 93, 40, 94, 95, 41, 96, 97, 42, 98, 99, 43, 100, 101, 44, 102, 103, 45, 104, 105, 46, 106, 107, 47, 108, 109, 48, 110, 111, 49, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, order { single, single, single, single, single, single, single, single, double, double, 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, 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 } }, 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, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, conformers { { x { { 115263, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 100263, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 130263, 10, -4 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 120263, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 120263, 10, -4 }, { 110263, 10, -4 }, { 158564, 10, -4 }, { 71962, 10, -4 }, { 120263, 10, -4 }, { 115263, 10, -4 }, { 167224, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 175885, 10, -4 }, { 54641, 10, -4 }, { 120263, 10, -4 }, { 115263, 10, -4 }, { 184545, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 193205, 10, -4 }, { 3732, 10, -3 }, { 120263, 10, -4 }, { 115263, 10, -4 }, { 201865, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 210526, 10, -4 }, { 2, 10, 0 }, { 120263, 10, -4 }, { 105513, 10, -4 }, { 105513, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 125012, 10, -4 }, { 125012, 10, -4 }, { 120012, 10, -4 }, { 120012, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 110513, 10, -4 }, { 110513, 10, -4 }, { 105513, 10, -4 }, { 105513, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 125012, 10, -4 }, { 125012, 10, -4 }, { 120012, 10, -4 }, { 120012, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 110513, 10, -4 }, { 110513, 10, -4 }, { 105513, 10, -4 }, { 105513, 10, -4 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 125012, 10, -4 }, { 125012, 10, -4 }, { 120012, 10, -4 }, { 120012, 10, -4 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 110513, 10, -4 }, { 110513, 10, -4 }, { 105513, 10, -4 }, { 105513, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 125012, 10, -4 }, { 125012, 10, -4 }, { 120012, 10, -4 }, { 120012, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 110513, 10, -4 }, { 110513, 10, -4 }, { 115632, 10, -4 }, { 107163, 10, -4 }, { 104893, 10, -4 }, { 213626, 10, -4 }, { 215895, 10, -4 }, { 207426, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 114893, 10, -4 }, { 123363, 10, -4 }, { 125632, 10, -4 } }, y { { 1732, 10, -3 }, { 0, 10, 0 }, { -0, 10, 0 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { 15, 10, -1 }, { -15, 10, -1 }, { -25981, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { 34641, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { -34641, 10, -4 }, { 25981, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25981, 10, -4 }, { 43301, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -43301, 10, -4 }, { 51962, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { -51962, 10, -4 }, { 60622, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -60622, 10, -4 }, { 69282, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { -69282, 10, -4 }, { 77942, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -77942, 10, -4 }, { 86602, 10, -4 }, { -0, 10, 0 }, { -0, 10, 0 }, { -86602, 10, -4 }, { 95263, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -95263, 10, -4 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -30656, 10, -4 }, { -38626, 10, -4 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -47287, 10, -4 }, { -39316, 10, -4 }, { 47976, 10, -4 }, { 55947, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -47976, 10, -4 }, { -55947, 10, -4 }, { 64607, 10, -4 }, { 56636, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -64607, 10, -4 }, { -56636, 10, -4 }, { 65297, 10, -4 }, { 73267, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -65297, 10, -4 }, { -73267, 10, -4 }, { 81928, 10, -4 }, { 73957, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -81928, 10, -4 }, { -73957, 10, -4 }, { 82617, 10, -4 }, { 90588, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -82617, 10, -4 }, { -90588, 10, -4 }, { 98363, 10, -4 }, { 100632, 10, -4 }, { 92163, 10, -4 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { 369, 10, -4 }, { -81, 10, -2 }, { -10369, 10, -4 }, { -98363, 10, -4 }, { -100632, 10, -4 }, { -92163, 10, -4 } } } } } }, 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 { 678, 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 8 }, { 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 40 }, { 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 '00000371F07C3C000000000000000000000000000000000000000000 00000000000000000000001A00000000000E00A080020208000004000800009008000000000000 0000000100000000001200000002000005000000000188C8A08000000000000000000000000000 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 "[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate" }, { 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 "nonanoic acid [3-(1-oxononoxy)-2,2-bis(1-oxononoxymethyl)propyl] 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 "[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate" }, { 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 "[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate" }, { 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 "[3-nonanoyloxy-2,2-bis(nonanoyloxymethyl)propyl] nonanoate" }, { 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 "pelargonic acid [3-pelargonyloxy-2,2-bis(pelargonyloxymethyl)propyl] 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/C41H76O8/c1-5-9-13-17-21-25-29-37(42)46-33-41(34- 47-38(43)30-26-22-18-14-10-6-2,35-48-39(44)31-27-23-19-15-11-7-3)36-49-40(45)3 2-28-24-20-16-12-8-4/h5-36H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IBKKMFMBXQARGV-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 { 14, 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 "696.55401938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C41H76O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "697.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)C CCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)C CCCCCCC" }, { 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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "696.55401938" } }, count { heavy-atom 49, 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 } } }