PC-Compounds ::= { { id { id cid 5351619 }, 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 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14 }, aid2 { 15, 13, 13, 7, 9, 10, 11, 12, 15, 28, 14, 15, 30, 8, 13, 16, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 14, 29 }, order { double, 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, double, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 13, below 16, parity clockwise, 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 }, conformers { { x { { 81654, 10, -4 }, { 33669, 10, -4 }, { 50611, 10, -4 }, { 29511, 10, -4 }, { 64053, 10, -4 }, { 69053, 10, -4 }, { 39021, 10, -4 }, { 46453, 10, -4 }, { 2, 10, 0 }, { 2642, 10, -3 }, { 32601, 10, -4 }, { 55963, 10, -4 }, { 411, 10, -2 }, { 59053, 10, -4 }, { 72144, 10, -4 }, { 34414, 10, -4 }, { 41567, 10, -4 }, { 49363, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 32317, 10, -4 }, { 24504, 10, -4 }, { 20524, 10, -4 }, { 26704, 10, -4 }, { 34517, 10, -4 }, { 38497, 10, -4 }, { 64053, 10, -4 }, { 55409, 10, -4 }, { 72698, 10, -4 } }, y { { -7088, 10, -4 }, { 16076, 10, -4 }, { 12475, 10, -4 }, { -3487, 10, -4 }, { -9876, 10, -4 }, { 5513, 10, -4 }, { -397, 10, -4 }, { -7088, 10, -4 }, { -6577, 10, -4 }, { 6024, 10, -4 }, { -12998, 10, -4 }, { -3998, 10, -4 }, { 9385, 10, -4 }, { 5513, 10, -4 }, { -3998, 10, -4 }, { 3752, 10, -4 }, { -10905, 10, -4 }, { -12562, 10, -4 }, { -681, 10, -4 }, { -8493, 10, -4 }, { -12474, 10, -4 }, { 7939, 10, -4 }, { 1192, 10, -3 }, { 4108, 10, -4 }, { -14914, 10, -4 }, { -18894, 10, -4 }, { -11082, 10, -4 }, { -16076, 10, -4 }, { 10528, 10, -4 }, { 10528, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic }, aid1 { 5, 5, 6, 6, 7, 12 }, aid2 { 12, 15, 14, 15, 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 { 314, 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 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 "2021.10.14" }, value binary '00000371C07330004000000000000000000000000001000000000000 00000000000000000000001E04100000000828C18004030803C000008C0004D648000000002002 0900008188000882001000C1200400000C90021000002400000000000000000000000000000000 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 "(2S)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)-2-(trimethylamm onio)propanoate" }, { 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 "(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trime thylammonio)propanoate" }, { 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 "(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2 -(trimethylazaniumyl)propanoate" }, { 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 "(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trime thylazaniumyl)propanoate" }, { 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 "(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trime thylazaniumyl)propanoate" }, { 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 "(2S)-3-(2-thioxo-4-imidazolin-4-yl)-2-(trimethylammonio)pr opionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6 /h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SSISHJJTAXXQAX-ZETCQYMHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 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 "229.08849790" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H15N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "229.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[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 { 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 "229.08849790" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }