PC-Compounds ::= { { id { id cid 62717 }, 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 }, element { k, k, k, o, o, o, o, o, o, o, o, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 3, value 1 }, { aid 6, value -1 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 36, 20, 21, 21, 22, 23, 22, 23, 14, 16, 17, 15, 18, 19, 15, 24, 25, 26, 27, 20, 28, 29, 21, 30, 31, 22, 32, 33, 23, 34, 35 }, order { single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 68671, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 2, 10, 0 } }, y { { -35, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { -69, 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 { 351, 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 10 }, { 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 8 }, { 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 '00000371C0733C000060000000000000000000000000000000000000 00000000000000000000001E00000800000000C180040008030002000800009008000000000000 000000008800000240000000201000000000009000000000000000000000000000000000000000 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 "tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carb oxymethyl)amino]acetate" }, { 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 "tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carb oxymethyl)amino]acetate" }, { 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 "tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carb oxymethyl)amino]acetate" }, { 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 "tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carb oxymethyl)amino]acetate" }, { 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 "tripotassium;2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl) amino]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoate" }, { 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 "tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carb oxymethyl)amino]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H16N2O8.3K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9( 17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FYZXEMANQYHCFX-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.9583098" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H13K3N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "406.51" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+]. [K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+]. [K+]" }, { 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 { 164, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.9583098" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 1 } } }