PC-Compounds ::= { { id { id cid 56642925 }, 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, 38, 39, 40, 41, 42, 43 }, element { i, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 18, 15, 16, 15, 6, 40, 7, 9, 10, 14, 8, 19, 20, 11, 21, 22, 12, 23, 24, 13, 25, 26, 14, 27, 28, 29, 30, 31, 32, 33, 34, 15, 17, 35, 36, 37, 38, 39, 41, 42, 43 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 4, right 14, rtop 11, rbottom 15, parity same, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 40571, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 50571, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 1713, 10, -3 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 88872, 10, -4 }, { 97341, 10, -4 }, { 95072, 10, -4 }, { 65991, 10, -4 }, { 50571, 10, -4 }, { 56771, 10, -4 }, { 50571, 10, -4 } }, y { { 62, 10, -2 }, { 536, 10, -2 }, { 686, 10, -2 }, { 386, 10, -2 }, { 536, 10, -2 }, { 436, 10, -2 }, { 586, 10, -2 }, { 536, 10, -2 }, { 586, 10, -2 }, { 436, 10, -2 }, { 586, 10, -2 }, { 536, 10, -2 }, { 386, 10, -2 }, { 536, 10, -2 }, { 586, 10, -2 }, { 586, 10, -2 }, { 536, 10, -2 }, { 62, 10, -2 }, { 6335, 10, -3 }, { 6335, 10, -3 }, { 4885, 10, -3 }, { 4885, 10, -3 }, { 6335, 10, -3 }, { 6335, 10, -3 }, { 37774, 10, -4 }, { 44677, 10, -4 }, { 6335, 10, -3 }, { 6335, 10, -3 }, { 58969, 10, -4 }, { 505, 10, -2 }, { 48231, 10, -4 }, { 43969, 10, -4 }, { 355, 10, -2 }, { 33231, 10, -4 }, { 6335, 10, -3 }, { 6335, 10, -3 }, { 48231, 10, -4 }, { 505, 10, -2 }, { 58969, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 } } } } } }, 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 { 227, 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 5 }, { 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 1 }, { 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 9 }, { 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 '00000371E07330000002000000000000000000000000000000000000 00000000000000000000001E00240800000808E18006020803100400280100B008040000000000 000000013800000000120080000600000400008000009811020000000000000000000000000000 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 "ethyl (2Z)-5-(diethylamino)-2-hydroxyimino-pentanoate;iodomethane" }, { 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 "(2Z)-5-(diethylamino)-2-hydroxyiminopentanoic acid ethyl ester;iodomethane" }, { 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 "ethyl (2Z)-5-(diethylamino)-2-hydroxyiminopentanoate;iodomethane" }, { 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 "ethyl (2Z)-5-(diethylamino)-2-hydroxyiminopentanoate;iodomethane" }, { 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 "ethyl (2Z)-5-(diethylamino)-2-hydroxyimino-pentanoate;iodanylmethane" }, { 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 "(2Z)-5-(diethylamino)-2-hydroximino-valeric acid ethyl ester;iodomethane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H22N2O3.CH3I/c1-4-13(5-2)9-7-8-10(12-15)11(14) 16-6-3;1-2/h15H,4-9H2,1-3H3;1H3/b12-10-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QUJYTJMFNIBJKX-BBJSDXRSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.09099" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H25IN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCCC(=NO)C(=O)OCC.CI" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCC/C(=N/O)/C(=O)OCC.CI" }, { 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 { 621, 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 "372.09099" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }