PC-Compounds ::= { { id { id cid 56642949 }, 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 }, element { o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 4, 32, 5, 7, 33, 8, 11, 13, 14, 13, 15, 12, 9, 10, 12, 18, 19, 20, 21, 22, 23, 13, 24, 25, 15, 16, 17, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 3, right 12, rtop 8, rbottom 25, parity same, type planar }, planar { left 11, ltop 4, lbottom 24, right 13, rtop 6, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { 60554, 10, -4 }, { 37601, 10, -4 }, { 98596, 10, -4 }, { 62633, 10, -4 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 89086, 10, -4 }, { 72144, 10, -4 }, { 75234, 10, -4 }, { 69053, 10, -4 }, { 55202, 10, -4 }, { 81654, 10, -4 }, { 45691, 10, -4 }, { 29511, 10, -4 }, { 32601, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 69337, 10, -4 }, { 7715, 10, -3 }, { 8113, 10, -3 }, { 7495, 10, -3 }, { 67137, 10, -4 }, { 63157, 10, -4 }, { 5649, 10, -3 }, { 82943, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 65161, 10, -4 }, { 103204, 10, -4 } }, y { { -12521, 10, -4 }, { 16739, 10, -4 }, { -16, 10, -3 }, { -274, 10, -3 }, { 6739, 10, -4 }, { -8649, 10, -4 }, { -3251, 10, -4 }, { 35, 10, -3 }, { -916, 10, -3 }, { 9861, 10, -4 }, { 3952, 10, -4 }, { 3441, 10, -4 }, { 861, 10, -4 }, { 861, 10, -4 }, { -8649, 10, -4 }, { 3952, 10, -4 }, { -16739, 10, -4 }, { -11076, 10, -4 }, { -15057, 10, -4 }, { -7244, 10, -4 }, { 11777, 10, -4 }, { 15758, 10, -4 }, { 7945, 10, -4 }, { 10016, 10, -4 }, { 9505, 10, -4 }, { 9848, 10, -4 }, { 5868, 10, -4 }, { -1945, 10, -4 }, { -13095, 10, -4 }, { -21755, 10, -4 }, { -20384, 10, -4 }, { -1667, 10, -3 }, { -4309, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 435, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E073B0000000000000000000000000000001000000000000 00000000000000000000001C00040800000C88C10004030002100000A001102744000000000002 002000003800000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-yliden e)methyl]-hydroxy-amino]-2-methyl-propanal oxime" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-2-imidazol-1-iumylidene )methyl]-hydroxyamino]-2-methylpropanal oxime" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2 -ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydr oxylamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methy l]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[(E)-(4,5-dimethyl-1-oxidanidyl-imidazol-1-ium-2-ylidene )methyl]-N-[(1E)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-yliden e)methyl]-hydroxy-amino]-2-methyl-propionaldoxime" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H16N4O3/c1-7-8(2)14(17)9(12-7)5-13(16)10(3,4)6 -11-15/h5-6,15-16H,1-4H3/b9-5+,11-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HJYGMZBOFJUSAX-MPEOSAONSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.12224039" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H16N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CN(C(C)(C)C=NO)O)[N+](=C1C)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=N/C(=C\N(C(C)(C)/C=N/O)O)/[N+](=C1C)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 972, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.12224039" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }