PC-Compounds ::= { { id { id cid 21660 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 13, 17, 14, 18, 15, 19, 16, 20, 13, 14, 8, 9, 13, 21, 10, 14, 22, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 17, 19, 31, 18, 20, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 19, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 18, bottom 20, below 32, 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 }, conformers { { x { { 4732, 10, -3 }, { 81962, 10, -4 }, { 25, 10, -1 }, { 95622, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 90622, 10, -4 }, { 3866, 10, -3 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 100622, 10, -4 }, { 64641, 10, -4 }, { 78671, 10, -4 }, { 58535, 10, -4 }, { 6252, 10, -3 }, { 88067, 10, -4 }, { 84082, 10, -4 }, { 69316, 10, -4 }, { 77287, 10, -4 }, { 84082, 10, -4 }, { 88067, 10, -4 }, { 34384, 10, -4 }, { 86238, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 79841, 10, -4 }, { 75856, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 101698, 10, -4 }, { 106448, 10, -4 } }, y { { -1433, 10, -3 }, { 567, 10, -3 }, { -2299, 10, -3 }, { 2933, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { -2433, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { -2433, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { -933, 10, -3 }, { 1567, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { -813, 10, -3 }, { -623, 10, -3 }, { -23253, 10, -4 }, { -30156, 10, -4 }, { -15407, 10, -4 }, { -8504, 10, -4 }, { -3408, 10, -3 }, { -3408, 10, -3 }, { -30156, 10, -4 }, { -23253, 10, -4 }, { -18714, 10, -4 }, { 25054, 10, -4 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { 21496, 10, -4 }, { 14593, 10, -4 }, { -8224, 10, -4 }, { -16451, 10, -4 }, { 14564, 10, -4 }, { 2279, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 7, 8, 15, 16 }, aid2 { 13, 14, 17, 18 } } } } } }, 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 { 346, 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 6 }, { 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 8 }, { 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 '00000371E07038000000000000000000000012240000000000003000 00000000000000000000001A00000000000D14A080020008000004000800009008000000000000 00000001000000010012000000020000050000020001CBC8A08E80000000000000000000000000 200000000000000000'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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate" }, { 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 "cyclohexane-1,2-dicarboxylic acid bis(2-oxiranylmethyl) 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate" }, { 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate" }, { 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate" }, { 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 "cyclohexane-1,2-dicarboxylic acid diglycidyl 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/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14 (16)20-8-10-6-18-10/h9-12H,1-8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XFUOBHWPTSIEOV-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 { 9, 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 "284.12598835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H20O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3" }, { 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 { 777, 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 "284.12598835" } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }