PC-Compounds ::= { { id { id cid 6918236 }, 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 { p, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 5, 6, 15, 16, 17, 29, 30, 9, 10, 12, 13, 14, 28, 11, 18, 19, 13, 16, 14, 20, 21, 15, 22, 23, 17, 24, 25, 26, 27, 17 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 { { 76822, 10, -4 }, { 41852, 10, -4 }, { 2, 10, 0 }, { 84641, 10, -4 }, { 83057, 10, -4 }, { 70588, 10, -4 }, { 51877, 10, -4 }, { 31632, 10, -4 }, { 54102, 10, -4 }, { 42867, 10, -4 }, { 47867, 10, -4 }, { 59695, 10, -4 }, { 33858, 10, -4 }, { 37867, 10, -4 }, { 69004, 10, -4 }, { 3853, 10, -3 }, { 29446, 10, -4 }, { 59688, 10, -4 }, { 57968, 10, -4 }, { 53453, 10, -4 }, { 46488, 10, -4 }, { 55047, 10, -4 }, { 62928, 10, -4 }, { 39247, 10, -4 }, { 32281, 10, -4 }, { 73653, 10, -4 }, { 65771, 10, -4 }, { 25588, 10, -4 }, { 90412, 10, -4 }, { 80792, 10, -4 } }, y { { -6164, 10, -4 }, { -2022, 10, -3 }, { -9697, 10, -4 }, { -12398, 10, -4 }, { 1655, 10, -4 }, { -13982, 10, -4 }, { 2653, 10, -4 }, { 12402, 10, -4 }, { 12402, 10, -4 }, { -1686, 10, -4 }, { 2022, 10, -3 }, { -3582, 10, -4 }, { 2653, 10, -4 }, { 2022, 10, -3 }, { 71, 10, -4 }, { -10788, 10, -4 }, { -6414, 10, -4 }, { 9712, 10, -4 }, { 17249, 10, -4 }, { 2291, 10, -3 }, { 26265, 10, -4 }, { -7685, 10, -4 }, { -8873, 10, -4 }, { 26265, 10, -4 }, { 2291, 10, -3 }, { 4174, 10, -4 }, { 5362, 10, -4 }, { 13782, 10, -4 }, { -10133, 10, -4 }, { 7426, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 16 }, aid2 { 13, 16, 17, 17 } } } } } }, 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 { 452, 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 7 }, { 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 3 }, { 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 3 }, { 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 '00000371C07338020000000000000000000000004000000000000000 00000400000058000000001E0810082000080CC98004000003C000108840845040800000002000 0000088188004800000800C0200400000010008001400000000000000000000000000000000000 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 "2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl phosphonic 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 "2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl phosphonic 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 "2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl phosphonic 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 "2-(8,9-dioxo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethyl phosphonic 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 "2-[8,9-bis(oxidanylidene)-2,6-diazabicyclo[5.2.0]non-1(7)- en-2-yl]ethylphosphonic 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 "2-(8,9-diketo-2,6-diazabicyclo[5.2.0]non-1(7)-en-2-yl)ethy lphosphonic 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/C9H13N2O5P/c12-8-6-7(9(8)13)11(3-1-2-10-6)4-5-17( 14,15)16/h10H,1-5H2,(H2,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDABGOLMYNHHTR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -16, 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 "260.05620852" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H13N2O5P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "260.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(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 "C1CNC2=C(C(=O)C2=O)N(C1)CCP(=O)(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 { 107, 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 "260.05620852" } }, count { heavy-atom 17, 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 1, tautomers -1 } } }