PC-Compounds ::= { { id { id cid 59113613 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { u, w, v, o, o, o, o, n, c, c, c, c, h, h, h, h, h, h }, charge { { aid 8, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 8, 4, 11, 17, 12, 18, 11, 12, 9, 16, 10, 11, 13, 12, 14, 15 }, order { complex, complex, complex, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 11, below 13, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 } }, y { { -0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -0, 10, 0 }, { -31, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -131, 10, -2 }, { -62, 10, -2 }, { 112, 10, -2 } }, style { annotation { wavy }, aid1 { 9 }, aid2 { 8 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 147, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371806238000000010000000040000020000000000000000000 00000000000000000000001E00100800000828C180040008004002000800009008000000000000 000000818000000200180000000040000610000000004300000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dicarboxyethylazanide;tungsten;uranium;vanadium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dicarboxyethylazanide;tungsten;uranium;vanadium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dicarboxyethylazanide;tungsten;uranium;vanadium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dicarboxyethylazanide;tungsten;uranium;vanadium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]azanid e;tungsten;uranium;vanadium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dicarboxyethylazanide;tungsten;uranium;vanadium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C4H6NO4.U.V.W/c5-2(4(8)9)1-3(6)7;;;/h2,5H,1H2,(H, 6,7)(H,8,9);;;/q-1;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BVOZWMSEODTZTJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "604.97536" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C4H6NO4UVW-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "604.91" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)O)[NH-])C(=O)O.[V].[W].[U]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(=O)O)[NH-])C(=O)O.[V].[W].[U]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 756, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "604.97536" } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }