PC-Compounds ::= { { id { id cid 6335910 }, 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 }, element { ca, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 17, 17, 17 }, aid2 { 11, 23, 14, 24, 14, 15, 25, 16, 26, 15, 16, 17, 18, 30, 18, 12, 13, 14, 15, 19, 20, 16, 21, 22, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, triple, 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 }, conformers { { x { { 0, 10, 0 }, { 5269, 10, -3 }, { 6501, 10, -3 }, { 5635, 10, -3 }, { 30369, 10, -4 }, { 2769, 10, -3 }, { 4769, 10, -3 }, { 2769, 10, -3 }, { 46044, 10, -4 }, { 63365, 10, -4 }, { 4769, 10, -3 }, { 3903, 10, -3 }, { 4269, 10, -3 }, { 5635, 10, -3 }, { 3903, 10, -3 }, { 3269, 10, -3 }, { 37384, 10, -4 }, { 54705, 10, -4 }, { 36909, 10, -4 }, { 32924, 10, -4 }, { 48516, 10, -4 }, { 41613, 10, -4 }, { 4959, 10, -3 }, { 7038, 10, -3 }, { 25, 10, -1 }, { 3079, 10, -3 }, { 40484, 10, -4 }, { 32015, 10, -4 }, { 34284, 10, -4 }, { 46044, 10, -4 } }, y { { 3713, 10, -3 }, { 1134, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 3732, 10, -3 }, { 0, 10, 0 }, { 2, 10, 0 }, { 6889, 10, -3 }, { 7889, 10, -3 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2866, 10, -3 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2866, 10, -3 }, { 7389, 10, -3 }, { 7389, 10, -3 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 597, 10, -3 }, { 231, 10, -2 }, { 31, 10, -2 }, { 4269, 10, -3 }, { 79259, 10, -4 }, { 7699, 10, -3 }, { 6852, 10, -3 }, { 6269, 10, -3 } } } } } }, 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 { 267, 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 9 }, { 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 5 }, { 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 5 }, { 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 '00000371C07338000000080000000000000000000000000000000000 00000000000000000000001E00100800000C44808004030802C002001800009008020000000000 00000081480000010016000000004000052000010000CB26000A00000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H8O7.C2H4N2.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;1 -4-2-3;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SJLURGNXYPTBKK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.0270416" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H12CaN2O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ca]" }, { 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 { 168, 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 "288.0270416" } }, count { heavy-atom 18, 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 3, tautomers 2 } } }