PC-Compounds ::= { { id { id cid 6473 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 10, 11, 14, 10, 14, 27, 11, 14, 28, 7, 8, 10, 11, 9, 16, 17, 13, 18, 19, 12, 20, 21, 15, 22, 23, 24, 25, 26, 29, 30, 31 }, order { double, 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 } }, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 2232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 4707, 10, -3 }, { 4707, 10, -3 }, { 38147, 10, -4 }, { 31244, 10, -4 }, { 32571, 10, -4 }, { 32571, 10, -4 }, { 4707, 10, -3 }, { 4707, 10, -3 }, { 2232, 10, -3 }, { 1612, 10, -3 }, { 2232, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 } }, y { { -2321, 10, -4 }, { -2321, 10, -4 }, { -3232, 10, -3 }, { -1732, 10, -3 }, { -1732, 10, -3 }, { -2321, 10, -4 }, { 634, 10, -3 }, { 634, 10, -3 }, { 15, 10, -1 }, { -7321, 10, -4 }, { -7321, 10, -4 }, { 2366, 10, -3 }, { 634, 10, -3 }, { -2232, 10, -3 }, { 3232, 10, -3 }, { 2354, 10, -4 }, { 10325, 10, -4 }, { 846, 10, -3 }, { 12446, 10, -4 }, { 18985, 10, -4 }, { 11015, 10, -4 }, { 19675, 10, -4 }, { 27646, 10, -4 }, { 1254, 10, -3 }, { 634, 10, -3 }, { 14, 10, -3 }, { -2042, 10, -3 }, { -2042, 10, -3 }, { 3542, 10, -3 }, { 3769, 10, -3 }, { 2922, 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 { 279, 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 4 }, { 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 00000000000000000000001E00100000000E00818000030002C000000800011010000000000000 0000000100000080001A08C0000400000805220000011888000F00000000000000000000000000 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-butyl-5-ethyl-hexahydropyrimidine-2,4,6-trione" }, { 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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-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/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)1 4/h3-6H2,1-2H3,(H2,11,12,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "STDBAQMTJLUMFW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 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 "212.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "212.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1(C(=O)NC(=O)NC1=O)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1(C(=O)NC(=O)NC1=O)CC" }, { 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 "212.11609238" } }, count { heavy-atom 15, 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 } } }