PC-Compounds ::= { { id { id cid 10518 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 17, 17 }, aid2 { 15, 16, 18, 15, 18, 35, 16, 18, 36, 7, 10, 15, 16, 8, 13, 9, 19, 20, 11, 21, 22, 17, 23, 24, 12, 25, 26, 14, 27, 28, 14, 29, 30, 31, 32, 33, 34 }, order { double, double, double, single, single, single, single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { 43246, 10, -4 }, { 60567, 10, -4 }, { 77887, 10, -4 }, { 60567, 10, -4 }, { 69227, 10, -4 }, { 51906, 10, -4 }, { 41906, 10, -4 }, { 37568, 10, -4 }, { 27818, 10, -4 }, { 46906, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 37568, 10, -4 }, { 27818, 10, -4 }, { 51906, 10, -4 }, { 60567, 10, -4 }, { 51906, 10, -4 }, { 69227, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 42157, 10, -4 }, { 42157, 10, -4 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 41433, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 57276, 10, -4 }, { 55006, 10, -4 }, { 46537, 10, -4 }, { 60567, 10, -4 }, { 74596, 10, -4 } }, y { { -1306, 10, -3 }, { 1694, 10, -3 }, { -1306, 10, -3 }, { -1306, 10, -3 }, { 194, 10, -3 }, { 194, 10, -3 }, { 194, 10, -3 }, { 10949, 10, -4 }, { 13175, 10, -4 }, { 106, 10, -2 }, { 694, 10, -3 }, { -306, 10, -3 }, { -707, 10, -3 }, { -9295, 10, -4 }, { -806, 10, -3 }, { 694, 10, -3 }, { 1926, 10, -3 }, { -806, 10, -3 }, { 12329, 10, -4 }, { 17149, 10, -4 }, { 18761, 10, -4 }, { 1704, 10, -3 }, { 14585, 10, -4 }, { 6615, 10, -4 }, { 12526, 10, -4 }, { 556, 10, -3 }, { -1681, 10, -4 }, { -8646, 10, -4 }, { -11917, 10, -4 }, { -13161, 10, -4 }, { -14881, 10, -4 }, { 1616, 10, -3 }, { 2463, 10, -3 }, { 2236, 10, -3 }, { -1926, 10, -3 }, { 504, 10, -3 } } } } } }, 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 { 406, 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 3 }, { 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 2 }, { 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 '00000371E07330000000000000000000000000000000000000002C00 00000400000000000000001E00100000000E00818000030002C000008802215210000000002000 0000080100000880001A08C1000400000885220800031888C08F00000000000000000000000000 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 "5-(cyclohepten-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-tri one" }, { 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 "5-(1-cycloheptenyl)-5-ethyl-1,3-diazinane-2,4,6-trione" }, { 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 "5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione" }, { 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 "5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione" }, { 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 "5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione" }, { 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 "5-(cyclohepten-1-yl)-5-ethyl-barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18 )15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PAZQYDJGLKSCSI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2" }, { 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 { 753, 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 "250.13174244" } }, count { heavy-atom 18, 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 1, tautomers 5 } } }