PC-Compounds ::= { { id { id cid 6441444 }, 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 }, element { zn, 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 2 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 8, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 2, 3, 4, 12, 13, 14, 24, 25, 26, 24, 25, 26, 27, 27, 28, 28, 15, 17, 22, 16, 19, 20, 18, 21, 23, 16, 29, 30, 31, 32, 18, 33, 34, 35, 36, 24, 37, 38, 25, 39, 40, 26, 41, 42, 27, 43, 44, 28, 45, 46 }, order { complex, complex, complex, complex, complex, complex, single, single, single, double, double, double, single, 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, 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 }, conformers { { x { { 45388, 10, -4 }, { 42902, 10, -4 }, { 42292, 10, -4 }, { 35878, 10, -4 }, { 22064, 10, -4 }, { 22648, 10, -4 }, { 2, 10, 0 }, { 68614, 10, -4 }, { 51388, 10, -4 }, { 60524, 10, -4 }, { 43298, 10, -4 }, { 53479, 10, -4 }, { 37298, 10, -4 }, { 45388, 10, -4 }, { 50388, 10, -4 }, { 40388, 10, -4 }, { 61506, 10, -4 }, { 58426, 10, -4 }, { 24019, 10, -4 }, { 29271, 10, -4 }, { 35878, 10, -4 }, { 61569, 10, -4 }, { 53479, 10, -4 }, { 27942, 10, -4 }, { 32351, 10, -4 }, { 3, 10, 0 }, { 60524, 10, -4 }, { 52433, 10, -4 }, { 56453, 10, -4 }, { 4974, 10, -3 }, { 41036, 10, -4 }, { 34324, 10, -4 }, { 67166, 10, -4 }, { 64616, 10, -4 }, { 57953, 10, -4 }, { 64507, 10, -4 }, { 21554, 10, -4 }, { 18168, 10, -4 }, { 2616, 10, -3 }, { 23611, 10, -4 }, { 30508, 10, -4 }, { 384, 10, -2 }, { 64287, 10, -4 }, { 67529, 10, -4 }, { 59438, 10, -4 }, { 56196, 10, -4 } }, y { { 2061, 10, -4 }, { -12709, 10, -4 }, { -7385, 10, -4 }, { 5151, 10, -4 }, { -21535, 10, -4 }, { -9796, 10, -4 }, { -2939, 10, -4 }, { 2964, 10, -3 }, { 27829, 10, -4 }, { -2964, 10, -3 }, { -27829, 10, -4 }, { 7939, 10, -4 }, { 7939, 10, -4 }, { -7939, 10, -4 }, { 1745, 10, -3 }, { 1745, 10, -3 }, { 2075, 10, -4 }, { -7377, 10, -4 }, { 101, 10, -3 }, { 2075, 10, -4 }, { -11029, 10, -4 }, { 13817, 10, -4 }, { -13817, 10, -4 }, { -13445, 10, -4 }, { -7377, 10, -4 }, { -2939, 10, -4 }, { 23762, 10, -4 }, { -23762, 10, -4 }, { 18738, 10, -4 }, { 23615, 10, -4 }, { 23615, 10, -4 }, { 18738, 10, -4 }, { -455, 10, -4 }, { 7438, 10, -4 }, { -13559, 10, -4 }, { -8582, 10, -4 }, { 6699, 10, -4 }, { -104, 10, -3 }, { 7438, 10, -4 }, { -455, 10, -4 }, { -14129, 10, -4 }, { -16693, 10, -4 }, { 8244, 10, -4 }, { 15526, 10, -4 }, { -15526, 10, -4 }, { -8244, 10, -4 } } } } } }, charge -3, 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 { 533, 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 2 }, { 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 '00000371E0733C00000000020000000000000000000162C58B160000 00000000162C00000000001E00000000000000C180040008030000000800009008000000000000 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 "zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]ace tate" }, { 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 "zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]ace tate" }, { 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 "zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]ace tate" }, { 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 "zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]ace tate" }, { 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 "zinc;2-[bis[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amin o]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 "zinc;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]ace tate" }, { 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.Zn/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,2 4,25)(H,26,27);/q;+2/p-5" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UVJDUBUJJFBKLD-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 "452.028361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H18N3O10Zn-3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "453.7" }, { 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-].[Zn+2]" }, { 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-].[Zn+2]" }, { 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 "452.028361" } }, count { heavy-atom 28, 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 2, tautomers -1 } } }