PC-Compounds ::= { { id { id cid 11314994 }, 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 { 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 33, 18, 34, 17, 18, 19, 35, 20, 36, 19, 20, 11, 13, 27, 12, 14, 28, 12, 21, 22, 23, 24, 15, 17, 25, 16, 18, 26, 19, 29, 30, 20, 31, 32 }, order { single, single, single, single, double, double, single, single, 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 } }, stereo { tetrahedral { center 13, above 9, top 15, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 16, bottom 18, below 26, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 25369, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 2, 10, 0 }, { 108681, 10, -4 }, { 2866, 10, -3 }, { 100021, 10, -4 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -37, 10, -2 }, { 37, 10, -2 }, { -87, 10, -2 }, { 87, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -6, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { -306, 10, -2 } }, style { annotation { wedge-down, wavy }, aid1 { 13, 14 }, aid2 { 9, 16 } } } } } }, 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 { 348, 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 6 }, { 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 '00000371E0733C000000000000000000000000000000000000000000 00000000000000000000001E00100800000828C18004000802C002000800009008000000000000 000000818800000240180000201440000610009000004300000000000000000000000000000000 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 "(2S)-2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid" }, { 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 "(2S)-2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid" }, { 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 "(2S)-2-[2-(1,2-dicarboxyethylamino)ethylamino]butan edioic acid" }, { 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 "(2S)-2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid" }, { 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 "(2S)-2-[2-[[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan- 2-yl]amino]ethylamino]butanedioic acid" }, { 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 "(2S)-2-[2-(1,2-dicarboxyethylamino)ethylamino]succinic acid" }, { 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/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19 )20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6?/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VKZRWSNIWNFCIQ-ZBHICJROSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -69, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.09066547" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H16N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "292.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CNC(CC(=O)O)C(=O)O)N[C@@H](CC(=O)O)C(=O)O" }, { 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 { 173, 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 "292.09066547" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }