PC-Compounds ::= { { id { id cid 44151639 }, 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 }, element { na, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 15, 15, 16, 16, 17, 17, 18, 18, 11, 12, 21, 13, 15, 19, 14, 16, 20, 17, 22, 23, 18, 24, 25 }, order { single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 16, below 20, 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 }, conformers { { x { { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 57932, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 } }, y { { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 19, 10, -2 }, { 112, 10, -2 }, { 162, 10, -2 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 } }, style { annotation { wavy, wedge-up }, aid1 { 11, 12 }, aid2 { 13, 10 } } } } } }, charge -3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 284, 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 9 }, { 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 1 }, { 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 4 }, { 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 '0000037180723C200000000000000000000000000000000000000000 00000000000000000000001E00100000000828C18004000802C000000800009008000000000000 000000818800000200180000200400000610009000004300000000000000000000000000000000 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 "sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate" }, { 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 "sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butane dioate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[[(2S)-1,4-bis(oxidanidyl)-1,4-bis(oxidanylidene) butan-2-yl]amino]butanedioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]succinate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H11NO8.Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6( 12)13;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);/q;+1/p-4/t3-,4?;/m0 ./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SGCNRYGGTNQJOV-ZRCOPKFRSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.00693546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H7NNaO8-3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.13" }, { 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-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C([C@@H](C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+]" }, { 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 { 173, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "268.00693546" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }