PC-Compounds ::= { { id { id cid 71122 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 9, 11, 11, 12, 16, 12, 16, 26, 16, 29, 30, 8, 10, 11, 12, 9, 17, 18, 13, 19, 14, 20, 21, 22, 23, 24, 15, 25, 27, 28 }, order { single, single, double, double, double, 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 7, above 8, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 13, below 19, 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 }, conformers { { x { { 46701, 10, -4 }, { 59302, 10, -4 }, { 57524, 10, -4 }, { 59334, 10, -4 }, { 43511, 10, -4 }, { 45322, 10, -4 }, { 41701, 10, -4 }, { 33611, 10, -4 }, { 36701, 10, -4 }, { 35823, 10, -4 }, { 49791, 10, -4 }, { 47579, 10, -4 }, { 30823, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 49389, 10, -4 }, { 30511, 10, -4 }, { 27947, 10, -4 }, { 39516, 10, -4 }, { 41396, 10, -4 }, { 34114, 10, -4 }, { 25807, 10, -4 }, { 27179, 10, -4 }, { 35839, 10, -4 }, { 23356, 10, -4 }, { 37345, 10, -4 }, { 22522, 10, -4 }, { 13834, 10, -4 }, { 48966, 10, -4 }, { 39156, 10, -4 } }, y { { -23383, 10, -4 }, { -10782, 10, -4 }, { -949, 10, -4 }, { 16276, 10, -4 }, { 9231, 10, -4 }, { 26457, 10, -4 }, { -7994, 10, -4 }, { -13872, 10, -4 }, { -23383, 10, -4 }, { 96, 10, -4 }, { -13872, 10, -4 }, { 96, 10, -4 }, { -31473, 10, -4 }, { -949, 10, -4 }, { 7141, 10, -4 }, { 17322, 10, -4 }, { -8503, 10, -4 }, { -16394, 10, -4 }, { -28907, 10, -4 }, { 2814, 10, -4 }, { 6056, 10, -4 }, { -27829, 10, -4 }, { -36489, 10, -4 }, { -35117, 10, -4 }, { -6613, 10, -4 }, { 9879, 10, -4 }, { 12805, 10, -4 }, { 6493, 10, -4 }, { 31473, 10, -4 }, { 27105, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 9 }, aid2 { 10, 13 } } } } } }, 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 { 353, 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 4 }, { 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 2 }, { 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 3 }, { 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 '00000371C07338000000000000000000000000000001200000000000 00000000000000000000001E00100000000E14A18002030802C00400880021D218000000002000 0008000100000880001E08810006000006A522000001BA00000F00000000000000000000000000 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-allyl-N-carbamoyl-5-methyl-2-oxo-tetrahydrofuran-3-carbo xamide" }, { 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 "N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyl-3-oxolanecarboxam ide" }, { 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 "N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyloxolane-3-c arboxamide" }, { 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 "N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyloxolane-3-carboxam ide" }, { 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 "N-aminocarbonyl-5-methyl-2-oxidanylidene-3-prop-2-enyl-oxo lane-3-carboxamide" }, { 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 "3-allyl-N-carbamoyl-2-keto-5-methyl-tetrahydrofuran-3-carb oxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H14N2O4/c1-3-4-10(7(13)12-9(11)15)5-6(2)16-8(1 0)14/h3,6H,1,4-5H2,2H3,(H3,11,12,13,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LVJAHKSVOQLCEV-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "226.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "226.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(C(=O)O1)(CC=C)C(=O)NC(=O)N" }, { 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 { 985, 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 "226.09535693" } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }