PC-Compounds ::= { { id { id cid 54456344 }, 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 }, element { 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 11, 10, 12, 19, 21, 20, 22, 21, 22, 8, 13, 21, 31, 14, 22, 32, 11, 17, 33, 12, 18, 34, 19, 35, 20, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 23, 45, 46, 24, 47, 48, 49, 50, 51, 52, 25, 53, 54, 26, 55, 56, 27, 57, 58, 28, 59, 60, 29, 61, 62, 30, 63, 64, 65, 66, 67, 68, 69, 70 }, 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, 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 13, bottom 21, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 22, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 12, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 20, below 36, 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 }, conformers { { x { { 68301, 10, -4 }, { 138923, 10, -4 }, { 90622, 10, -4 }, { 125263, 10, -4 }, { 99282, 10, -4 }, { 107942, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 63301, 10, -4 }, { 143923, 10, -4 }, { 73301, 10, -4 }, { 133923, 10, -4 }, { 107942, 10, -4 }, { 125263, 10, -4 }, { 116603, 10, -4 }, { 125263, 10, -4 }, { 54641, 10, -4 }, { 152583, 10, -4 }, { 81962, 10, -4 }, { 125263, 10, -4 }, { 99282, 10, -4 }, { 116603, 10, -4 }, { 45981, 10, -4 }, { 161244, 10, -4 }, { 3732, 10, -3 }, { 169904, 10, -4 }, { 2866, 10, -3 }, { 178564, 10, -4 }, { 2, 10, 0 }, { 187224, 10, -4 }, { 102573, 10, -4 }, { 121972, 10, -4 }, { 58917, 10, -4 }, { 148307, 10, -4 }, { 77685, 10, -4 }, { 129539, 10, -4 }, { 101836, 10, -4 }, { 105822, 10, -4 }, { 131369, 10, -4 }, { 127383, 10, -4 }, { 112617, 10, -4 }, { 120588, 10, -4 }, { 127383, 10, -4 }, { 131369, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 148598, 10, -4 }, { 156569, 10, -4 }, { 85947, 10, -4 }, { 77976, 10, -4 }, { 123142, 10, -4 }, { 119157, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 165229, 10, -4 }, { 157258, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 165919, 10, -4 }, { 173889, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 182549, 10, -4 }, { 174579, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 184124, 10, -4 }, { 192594, 10, -4 }, { 190324, 10, -4 } }, y { { -2299, 10, -3 }, { 2933, 10, -3 }, { -1433, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { -2433, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { -2433, 10, -3 }, { -933, 10, -3 }, { 1567, 10, -3 }, { -933, 10, -3 }, { 1567, 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 }, { -933, 10, -3 }, { 1567, 10, -3 }, { -1743, 10, -3 }, { -623, 10, -3 }, { -18714, 10, -4 }, { 25054, 10, -4 }, { -18714, 10, -4 }, { 25054, 10, -4 }, { -23253, 10, -4 }, { -30156, 10, -4 }, { -15407, 10, -4 }, { -8504, 10, -4 }, { -3408, 10, -3 }, { -3408, 10, -3 }, { -30156, 10, -4 }, { -23253, 10, -4 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { 1092, 10, -3 }, { 1092, 10, -3 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { 21496, 10, -4 }, { 14593, 10, -4 }, { -1908, 10, -3 }, { -1908, 10, -3 }, { 25419, 10, -4 }, { 25419, 10, -4 }, { -4581, 10, -4 }, { -4581, 10, -4 }, { 1092, 10, -3 }, { 1092, 10, -3 }, { -1908, 10, -3 }, { -1908, 10, -3 }, { 25419, 10, -4 }, { 25419, 10, -4 }, { -3961, 10, -4 }, { -623, 10, -3 }, { -147, 10, -2 }, { 103, 10, -2 }, { 1257, 10, -3 }, { 21039, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 7, 8, 9, 10, 11, 12 }, aid2 { 21, 22, 17, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 502, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 16 }, { 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000012240000000000003000 00000000000000000000001A00000000000D14A080020208000004000800009008000000000000 00000001000000010012000000020000050000020001CBC8A08E80000000000000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis[(3-pentyloxiran-2-yl)methyl] 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 "2021.05.07" }, value sval "cyclohexane-1,2-dicarboxylic acid bis[(3-pentyl-2-oxiranyl)methyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "bis[(3-pentyloxiran-2-yl)methyl] cyclohexane-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cyclohexane-1,2-dicarboxylic acid bis[(3-amyloxiran-2-yl)methyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H40O6/c1-3-5-7-13-19-21(29-19)15-27-23(25)17-1 1-9-10-12-18(17)24(26)28-16-22-20(30-22)14-8-6-4-2/h17-22H,3-16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WYLAJLYGTBSFGW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.28248899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H40O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1C(O1)COC(=O)C2CCCCC2C(=O)OCC3C(O3)CCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1C(O1)COC(=O)C2CCCCC2C(=O)OCC3C(O3)CCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 777, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.28248899" } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }