PC-Compounds ::= { { id { id cid 6604828 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 21, 11, 12, 22, 12, 9, 10, 18, 7, 19, 20, 8, 10, 11, 9, 13, 14, 12, 15, 16, 17 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 8, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 12, below 15, 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 }, conformers { { x { { 6029, 10, -3 }, { 46278, 10, -4 }, { 23644, 10, -4 }, { 37657, 10, -4 }, { 49467, 10, -4 }, { 3859, 10, -3 }, { 44467, 10, -4 }, { 36377, 10, -4 }, { 39467, 10, -4 }, { 52558, 10, -4 }, { 50345, 10, -4 }, { 3359, 10, -3 }, { 33277, 10, -4 }, { 30713, 10, -4 }, { 42282, 10, -4 }, { 58222, 10, -4 }, { 55658, 10, -4 }, { 53112, 10, -4 }, { 32424, 10, -4 }, { 41111, 10, -4 }, { 63935, 10, -4 }, { 2, 10, 0 } }, y { { 14739, 10, -4 }, { 2492, 10, -3 }, { -14739, 10, -4 }, { -2492, 10, -3 }, { -7694, 10, -4 }, { 15784, 10, -4 }, { 7694, 10, -4 }, { 1816, 10, -4 }, { -7694, 10, -4 }, { 1816, 10, -4 }, { 15784, 10, -4 }, { -15784, 10, -4 }, { 7186, 10, -4 }, { -705, 10, -4 }, { -13218, 10, -4 }, { -705, 10, -4 }, { 7186, 10, -4 }, { -1271, 10, -3 }, { 15136, 10, -4 }, { 21448, 10, -4 }, { 19755, 10, -4 }, { -19755, 10, -4 } }, style { annotation { wedge-up, wedge-down }, aid1 { 7, 9 }, aid2 { 6, 12 } } } } } }, 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 { 23, 10, 1 } }, { 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 6 }, { 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 4 }, { 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 '00000371C06338000000000000000000000000000001600000000000 00000000000000000000001E00100800000CA8C18004000802C002000800009008000000000000 0000008188000002401A00C020144000061000900000BC37000C00000000000000000000000000 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,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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,4R)-4-azanylpyrrolidine-2,4-dicarboxylic 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,4R)-4-aminopyrrolidine-2,4-dicarboxylic 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/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2 ,7H2,(H,9,10)(H,11,12)/t3-,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 "XZFMJVJDSYRWDQ-BBIVZNJYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -65, 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 "174.06405680" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H10N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "174.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(NCC1(C(=O)O)N)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 "C1[C@H](NC[C@]1(C(=O)O)N)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 { 113, 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 "174.06405680" } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }