PC-Compounds ::= { { id { id cid 8779 }, 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, 44, 45, 46, 47, 48, 49, 50 }, element { na, na, na, na, na, o, o, o, o, o, o, o, o, o, o, n, n, n, c, c, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 3, value 1 }, { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value -1 }, { aid 8, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 28, 28, 29, 30, 31, 32, 29, 30, 31, 32, 19, 20, 23, 21, 24, 25, 22, 26, 27, 21, 33, 34, 22, 35, 36, 37, 38, 39, 40, 28, 41, 42, 29, 43, 44, 30, 45, 46, 31, 47, 48, 32, 49, 50 }, order { single, double, single, single, single, single, double, double, 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, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 } }, y { { -2, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 } } } } } }, 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 { 454, 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 13 }, { 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 0 }, { 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 11 }, { 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 '00000371E0733C300000000000000000000000000000000000000000 00000000000000000000001E00000000000000C180040008030000000800009008000000000000 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 "pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]am ino]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 "pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]am ino]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 "pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]am ino]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 "pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]am ino]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 "pentasodium;2-[bis[2-[bis(2-oxidanidyl-2-oxidanylidene-eth yl)amino]ethyl]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 "pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]am ino]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/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21) 7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23 )(H,24,25)(H,26,27);;;;;/q;5*+1/p-5" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LQPLDXQVILYOOL-UHFFFAOYSA-I" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.0480652" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H18N3Na5O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "503.26" }, { 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(CCN(CC(=O)[O-])CC(=O)[O-])CC( =O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { 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(CCN(CC(=O)[O-])CC(=O)[O-])CC( =O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { 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 { 21, 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 "503.0480652" } }, count { heavy-atom 32, 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 6, tautomers -1 } } }