PC-Compounds ::= { { id { id cid 31657 }, 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 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 14 }, aid2 { 11, 12, 8, 6, 13, 13, 8, 9, 10, 11, 13, 14, 24, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 3, right 11, rtop 1, rbottom 8, parity any, 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 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 2866, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -1, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { -1, 10, 0 }, { -162, 10, -2 }, { -1, 10, 0 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { -62, 10, -2 }, { 10369, 10, -4 }, { 81, 10, -2 }, { -369, 10, -4 } }, style { annotation { crossed }, aid1 { 6 }, aid2 { 11 } } } } } }, 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 { 253, 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 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 '00000371C06330004000000000000000000000000000000000000000 00000000000000000000001E0414000000000001C004820803D000082800013018000000000000 100000800800010000000000000000000002000000000000000000000000000000000000000000 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 "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxo-ethanimidothioate" }, { 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 "2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidoth ioic acid methyl ester" }, { 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 "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" }, { 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 "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate" }, { 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 "methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxidanylidene-ethanimidothioate" }, { 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 "2-(dimethylamino)-2-keto-N-(methylcarbamoyloxy)thioacetimi dic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4 H3,(H,8,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KZAUOCCYDRDERY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -5, 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 "219.06776246" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C7H13N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "219.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)ON=C(C(=O)N(C)C)SC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)ON=C(C(=O)N(C)C)SC" }, { 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 { 963, 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 "219.06776246" } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }