PC-Compounds ::= { { id { id cid 71151205 }, 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 { p, na, o, o, o, o, o, o, o, n, n, n, n, n, c, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24, 25, 25, 25 }, aid2 { 6, 7, 8, 9, 17, 18, 15, 32, 16, 33, 19, 37, 38, 17, 20, 21, 21, 22, 20, 24, 23, 24, 23, 25, 36, 16, 17, 26, 18, 27, 28, 19, 29, 30, 31, 22, 34, 23, 35, 39, 40, 41 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 17, bottom 16, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 10, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 19, below 29, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 70121, 10, -4 }, { 39443, 10, -4 }, { 44775, 10, -4 }, { 19395, 10, -4 }, { 32213, 10, -4 }, { 62021, 10, -4 }, { 78221, 10, -4 }, { 75985, 10, -4 }, { 64257, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 29395, 10, -4 }, { 35287, 10, -4 }, { 35259, 10, -4 }, { 44792, 10, -4 }, { 52892, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 2659, 10, -3 }, { 39678, 10, -4 }, { 39635, 10, -4 }, { 50311, 10, -4 }, { 56368, 10, -4 }, { 4844, 10, -3 }, { 16304, 10, -4 }, { 3637, 10, -3 }, { 44188, 10, -4 }, { 0, 10, 0 }, { 19399, 10, -4 }, { 83881, 10, -4 }, { 73453, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 6864, 10, -3 }, { 982, 10, -2 }, { 50996, 10, -4 }, { 5604, 10, -3 }, { 73618, 10, -4 }, { 62776, 10, -4 }, { 74504, 10, -4 }, { 6054, 10, -3 }, { 7674, 10, -3 }, { 38417, 10, -4 }, { 22322, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 10369, 10, -4 }, { 56022, 10, -4 }, { 64102, 10, -4 }, { 47922, 10, -4 }, { 60996, 10, -4 }, { 66859, 10, -4 }, { 35369, 10, -4 }, { 30369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 61551, 10, -4 }, { 68479, 10, -4 }, { 4353, 10, -3 }, { 58171, 10, -4 }, { 71993, 10, -4 }, { 71174, 10, -4 }, { 61414, 10, -4 }, { 78218, 10, -4 }, { 30369, 10, -4 }, { 38469, 10, -4 }, { 7269, 10, -4 }, { 71972, 10, -4 }, { 5488, 10, -3 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 20, 22 }, aid2 { 20, 21, 21, 22, 20, 24, 23, 24, 4, 5, 10, 19, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 495, 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 "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E073B8220000000000000000000000000001624000002C00 0000000000005801F800001E0010082000081CE1970607F0BFCC1710A0410661648080802D1110 A00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H16N5O7P.Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)1 1-8(18)7(17)5(23-11)2-22-24(19,20)21;/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)( H2,19,20,21);/t5-,7-,8-,11-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZCOVHMBFWMMPJG-YCSZXMBFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.06850415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H16N5NaO7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O )(O)O)O)O.[Na]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 172, 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 "384.06850415" } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }