PC-Compounds ::= { { id { id cid 110260 }, 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 }, 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, 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, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 13, 69, 14, 70, 15, 71, 16, 72, 29, 78, 29, 31, 79, 31, 13, 14, 15, 16, 11, 12, 32, 33, 17, 34, 35, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 19, 46, 47, 20, 48, 49, 23, 50, 51, 27, 52, 53, 22, 24, 54, 55, 25, 56, 57, 29, 60, 61, 26, 58, 59, 28, 62, 63, 30, 64, 65, 66, 67, 68, 31, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 48671, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 53671, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 43671, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 91972, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 2269, 10, -3 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 5842, 10, -3 }, { 5842, 10, -3 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 38921, 10, -4 }, { 38921, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 95072, 10, -4 }, { 97341, 10, -4 }, { 88872, 10, -4 }, { 51771, 10, -4 }, { 7136, 10, -3 }, { 25981, 10, -4 }, { 45571, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 86412, 10, -4 }, { 88681, 10, -4 }, { 80212, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 } }, y { { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 8038, 10, -3 }, { 6538, 10, -3 }, { 120749, 10, -4 }, { 105749, 10, -4 }, { 2269, 10, -3 }, { 8038, 10, -3 }, { 7538, 10, -3 }, { 7538, 10, -3 }, { 1403, 10, -3 }, { 2769, 10, -3 }, { 1769, 10, -3 }, { 3135, 10, -3 }, { 8038, 10, -3 }, { 8038, 10, -3 }, { 7538, 10, -3 }, { 7538, 10, -3 }, { 115749, 10, -4 }, { 120749, 10, -4 }, { 8038, 10, -3 }, { 120749, 10, -4 }, { 115749, 10, -4 }, { 115749, 10, -4 }, { 8038, 10, -3 }, { 120749, 10, -4 }, { 7538, 10, -3 }, { 120749, 10, -4 }, { 115749, 10, -4 }, { 85129, 10, -4 }, { 85129, 10, -4 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 32439, 10, -4 }, { 32439, 10, -4 }, { 1294, 10, -3 }, { 1294, 10, -3 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 85129, 10, -4 }, { 85129, 10, -4 }, { 85129, 10, -4 }, { 85129, 10, -4 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 7063, 10, -3 }, { 111, 10, -1 }, { 111, 10, -1 }, { 125499, 10, -4 }, { 125499, 10, -4 }, { 125499, 10, -4 }, { 125499, 10, -4 }, { 85129, 10, -4 }, { 85129, 10, -4 }, { 111, 10, -1 }, { 111, 10, -1 }, { 111, 10, -1 }, { 111, 10, -1 }, { 7501, 10, -3 }, { 8348, 10, -3 }, { 85749, 10, -4 }, { 0, 10, 0 }, { 2579, 10, -3 }, { 1959, 10, -3 }, { 4538, 10, -3 }, { 125499, 10, -4 }, { 125499, 10, -4 }, { 11538, 10, -3 }, { 123849, 10, -4 }, { 126118, 10, -4 }, { 7728, 10, -3 }, { 117649, 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 { 252, 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 6 }, { 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 '00000371F0783C000000000000000000000000000000000000000000 00000000000000000000001A00000800000E00A080020208000002000800009008000000000000 0000000100000000101200000000400005000000000188C8A08000000000000000000000000000 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 "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic 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 "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic 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 "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic 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 "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic 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 "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic 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 "capric acid;caprylic acid;2,2-dimethylolpropane-1,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H20O2.C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11 )12;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9 ,10);6-9H,1-4H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GFFYVKLAGBXHIN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.33491849" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H48O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)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 { 156, 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 "452.33491849" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }