PC-Compounds ::= { { id { id cid 44146977 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 35, 35, 35, 37, 37 }, aid2 { 19, 23, 20, 24, 21, 25, 22, 26, 19, 20, 33, 34, 36, 73, 36, 31, 33, 32, 34, 14, 15, 19, 38, 16, 20, 39, 17, 40, 41, 18, 42, 43, 18, 44, 45, 46, 47, 23, 25, 48, 24, 26, 49, 50, 51, 52, 53, 54, 55, 56, 57, 28, 29, 58, 59, 30, 60, 61, 31, 62, 63, 32, 64, 65, 66, 67, 68, 69, 36, 37, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, double, single, double, 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, double, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 19, below 38, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 20, below 39, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 23, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 22, above 4, top 24, bottom 26, below 49, 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 }, conformers { { x { { 69282, 10, -4 }, { 34641, 10, -4 }, { 82942, 10, -4 }, { 1232, 10, -3 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 95263, 10, -4 }, { 0, 10, 0 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 77942, 10, -4 }, { 1732, 10, -3 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 69282, 10, -4 }, { 51962, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { 77942, 10, -4 }, { 1732, 10, -3 }, { 69282, 10, -4 }, { 25981, 10, -4 }, { 87942, 10, -4 }, { 7321, 10, -4 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 34641, 10, -4 }, { 69282, 10, -4 }, { 25981, 10, -4 }, { 86603, 10, -4 }, { 866, 10, -3 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 65991, 10, -4 }, { 51962, 10, -4 }, { 75388, 10, -4 }, { 71403, 10, -4 }, { 45856, 10, -4 }, { 49841, 10, -4 }, { 71403, 10, -4 }, { 75388, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 73558, 10, -4 }, { 21705, 10, -4 }, { 67162, 10, -4 }, { 63176, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { 89019, 10, -4 }, { 93768, 10, -4 }, { 6244, 10, -4 }, { 1494, 10, -4 }, { 55947, 10, -4 }, { 47976, 10, -4 }, { 39316, 10, -4 }, { 47287, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 38626, 10, -4 }, { 30656, 10, -4 }, { 73267, 10, -4 }, { 65297, 10, -4 }, { 21996, 10, -4 }, { 29966, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 65991, 10, -4 }, { 29272, 10, -4 } }, y { { 3975, 10, -3 }, { 1975, 10, -3 }, { 6341, 10, -3 }, { 11089, 10, -4 }, { 3975, 10, -3 }, { 3475, 10, -3 }, { 13961, 10, -3 }, { 12461, 10, -3 }, { 9841, 10, -3 }, { 8341, 10, -3 }, { 12961, 10, -3 }, { 13461, 10, -3 }, { 2475, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 3475, 10, -3 }, { 2475, 10, -3 }, { 5475, 10, -3 }, { 1975, 10, -3 }, { 4975, 10, -3 }, { 2475, 10, -3 }, { 5475, 10, -3 }, { 1975, 10, -3 }, { 13461, 10, -3 }, { 12961, 10, -3 }, { 12961, 10, -3 }, { 13461, 10, -3 }, { 13461, 10, -3 }, { 12961, 10, -3 }, { 13461, 10, -3 }, { 12961, 10, -3 }, { 9841, 10, -3 }, { 9341, 10, -3 }, { 9341, 10, -3 }, { 27849, 10, -4 }, { 2595, 10, -3 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 59134, 10, -4 }, { 15365, 10, -4 }, { 55576, 10, -4 }, { 48673, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 48644, 10, -4 }, { 5687, 10, -3 }, { 25855, 10, -4 }, { 17629, 10, -4 }, { 139359, 10, -4 }, { 139359, 10, -4 }, { 12486, 10, -3 }, { 12486, 10, -3 }, { 12486, 10, -3 }, { 12486, 10, -3 }, { 139359, 10, -4 }, { 139359, 10, -4 }, { 139359, 10, -4 }, { 139359, 10, -4 }, { 12486, 10, -3 }, { 12486, 10, -3 }, { 10461, 10, -3 }, { 8721, 10, -3 }, { 9651, 10, -3 }, { 9531, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 13, 14, 21, 22 }, aid2 { 19, 20, 23, 24 } } } } } }, 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 { 571, 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 12 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371F07B3C000000000000000000000012240000000000003000 00000000000000000000001E00000800000D14E18006000802000600A80020D21C000000000000 00080001000040010412008000020000050000021081DBC8A08E80000000000000000000000000 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 "acrylic acid;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane" }, { 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;1,6-diisocyanatohexane;2-propenoic 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic 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 "bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic 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 "acrylic acid;cyclohexane-1,2-dicarboxylic acid diglycidyl ester;1,6-diisocyanatohexane" }, { 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.C8H12N2O2.C3H4O2/c15-13(19-7-9-5-17-9)11 -3-1-2-4-12(11)14(16)20-8-10-6-18-10;11-7-9-5-3-1-2-4-6-10-8-12;1-2-3(4)5/h9-1 2H,1-8H2;1-6H2;2H,1H2,(H,4,5)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RGVDRHLLGAKBCI-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 "524.23699535" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H36N2O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "524.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O) CCN=C=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O) CCN=C=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 { 174, 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 "524.23699535" } }, count { heavy-atom 37, 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 3, tautomers 1 } } }