PC-Compounds ::= { { id { id cid 73679 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 6, 36, 4, 37, 14, 7, 14, 12, 13, 7, 8, 11, 13, 15, 18, 19, 10, 16, 17, 20, 12, 21, 22, 23, 24, 25, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, double, 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, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 11, 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 }, conformers { { x { { 2634, 10, -3 }, { 5232, 10, -3 }, { 69641, 10, -4 }, { 5232, 10, -3 }, { 5232, 10, -3 }, { 35, 10, -1 }, { 4366, 10, -3 }, { 3, 10, 0 }, { 69641, 10, -4 }, { 69641, 10, -4 }, { 4, 10, 0 }, { 60981, 10, -4 }, { 4366, 10, -3 }, { 60981, 10, -4 }, { 2, 10, 0 }, { 78301, 10, -4 }, { 60981, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 69641, 10, -4 }, { 71762, 10, -4 }, { 75747, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 38291, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 81401, 10, -4 }, { 83671, 10, -4 }, { 75201, 10, -4 }, { 64081, 10, -4 }, { 55611, 10, -4 }, { 57881, 10, -4 }, { 2097, 10, -3 }, { 5769, 10, -3 } }, y { { -1595, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { -229, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { -1961, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -229, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { -169, 10, -4 }, { 3816, 10, -4 }, { 2525, 10, -3 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { -2271, 10, -3 }, { -2498, 10, -3 }, { -1651, 10, -3 }, { 715, 10, -3 }, { 391, 10, -3 }, { -229, 10, -3 }, { -849, 10, -3 }, { 18681, 10, -4 }, { 2715, 10, -3 }, { 29419, 10, -4 }, { 29419, 10, -4 }, { 2715, 10, -3 }, { 18681, 10, -4 }, { -1285, 10, -3 }, { -2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 12 }, aid2 { 7, 14, 12, 13, 1, 13, 14 } } } } } }, 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 { 374, 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 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 '00000371E07330000000000000000000000000000000000000002000 00000000000000000000001E00040800000D4CC18004020002100200A801057654000000002002 002000013000080204120080000440000084009010001800000C00000000000000000000000000 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 "1-hydroxy-6-(1-hydroxy-1-methyl-propyl)-3-isobutyl-pyrazin -2-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 "1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)-2-pyr azinone" }, { 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 "1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazi n-2-one" }, { 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 "1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazi n-2-one" }, { 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 "3-(2-methylpropyl)-1-oxidanyl-6-(2-oxidanylbutan-2-yl)pyra zin-2-one" }, { 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 "1-hydroxy-6-(1-hydroxy-1-methyl-propyl)-3-isobutyl-pyrazin -2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)1 4(10)17/h7-8,16-17H,5-6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ARNQMQXMJRUMRP-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 { 1, 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 "240.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "240.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)(C1=CN=C(C(=O)N1O)CC(C)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 "CCC(C)(C1=CN=C(C(=O)N1O)CC(C)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 { 731, 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 "240.14739250" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }