PC-Compounds ::= { { id { id cid 24868303 }, 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, 37, 38, 39, 40, 41 }, element { cl, p, na, na, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 }, { aid 7, value -1 }, { aid 11, value -1 }, { aid 16, value 1 } }, radical { { aid 3, type doublet } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 8, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 27, 5, 7, 8, 10, 7, 7, 19, 21, 41, 25, 16, 16, 20, 22, 15, 20, 23, 37, 28, 18, 19, 20, 21, 25, 31, 32, 22, 24, 26, 27, 33, 34, 35, 36, 28, 38, 29, 30, 30, 39, 40 }, order { single, single, single, single, double, ionic, ionic, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 14, ltop -1, lbottom 15, right 20, rtop 17, rbottom 13, parity opposite, type planar } }, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 2, 10, 0 }, { 4732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 2422, 10, -3 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 12, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { 25369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 23, 26, 27, 28, 29 }, aid2 { 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, 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 { 831, 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 10 }, { 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 2 }, { 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 6 }, { 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 '00000371C073BC320400000000000000000000000000000000003040 00000000000000010000001E021C0820000C0EA1902233C082724110A943AE72E7809204002007 003888013066DA08243289D3D180300062980008C9071800000000004000040000100000800008 000020000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H12ClN4O8P.2Na/c1-7-13(21)9(5-20)10(6-27-28(24 ,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;;/h2-5,17H,6H2,1H3,(H2,24,25 ,26);;/q;;+1/p-1/b18-14-;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JWPHDJMQCMUGDN-RQNMHTNWSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.9798416" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H11ClN4Na2O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.66" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NNC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C(=C(C1=O)C=O)COP( =O)(O)[O-].[Na].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=N/C(=N\NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)/C(=C(C1=O)C=O)C OP(=O)(O)[O-].[Na].[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 { 186, 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 "474.9798416" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }