PC-Compounds ::= { { id { id cid 71463860 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { k, p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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, h, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 30 }, aid2 { 7, 8, 9, 10, 8, 11, 12, 13, 23, 24, 21, 37, 22, 38, 25, 43, 44, 45, 46, 47, 48, 49, 23, 26, 27, 27, 28, 26, 30, 29, 30, 29, 41, 42, 22, 23, 31, 24, 32, 33, 25, 34, 35, 36, 28, 39, 29, 40 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 21, above 5, top 23, bottom 22, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 21, bottom 24, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 16, bottom 21, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 22, bottom 25, below 34, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 0, 10, 0 }, { 951, 10, -2 }, { 112329, 10, -4 }, { 69754, 10, -4 }, { 44374, 10, -4 }, { 57193, 10, -4 }, { 87, 10, -1 }, { 103201, 10, -4 }, { 100964, 10, -4 }, { 89237, 10, -4 }, { 121458, 10, -4 }, { 116412, 10, -4 }, { 108246, 10, -4 }, { 7573, 10, -3 }, { 7573, 10, -3 }, { 57132, 10, -4 }, { 57132, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 39009, 10, -4 }, { 54374, 10, -4 }, { 60266, 10, -4 }, { 60238, 10, -4 }, { 69772, 10, -4 }, { 77872, 10, -4 }, { 47669, 10, -4 }, { 62968, 10, -4 }, { 47669, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 51569, 10, -4 }, { 64658, 10, -4 }, { 64615, 10, -4 }, { 75291, 10, -4 }, { 81348, 10, -4 }, { 73419, 10, -4 }, { 41284, 10, -4 }, { 61349, 10, -4 }, { 69168, 10, -4 }, { 2498, 10, -3 }, { 3364, 10, -3 }, { 44379, 10, -4 }, { 98433, 10, -4 }, { 12648, 10, -3 }, { 112777, 10, -4 }, { 81099, 10, -4 }, { 7036, 10, -3 }, { 81099, 10, -4 }, { 7036, 10, -3 } }, y { { 61133, 10, -4 }, { 61371, 10, -4 }, { 63151, 10, -4 }, { 43726, 10, -4 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 55507, 10, -4 }, { 67235, 10, -4 }, { 5327, 10, -3 }, { 69471, 10, -4 }, { 59068, 10, -4 }, { 7228, 10, -3 }, { 54023, 10, -4 }, { 122265, 10, -4 }, { 97286, 10, -4 }, { 31147, 10, -4 }, { 15053, 10, -4 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 40652, 10, -4 }, { 53726, 10, -4 }, { 5959, 10, -3 }, { 281, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 54282, 10, -4 }, { 61209, 10, -4 }, { 36261, 10, -4 }, { 50902, 10, -4 }, { 64724, 10, -4 }, { 63905, 10, -4 }, { 54145, 10, -4 }, { 70949, 10, -4 }, { 231, 10, -2 }, { 312, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 47611, 10, -4 }, { 62704, 10, -4 }, { 77302, 10, -4 }, { 125365, 10, -4 }, { 125365, 10, -4 }, { 100386, 10, -4 }, { 100386, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 26, 28 }, aid2 { 26, 27, 27, 28, 26, 30, 29, 30, 5, 6, 16, 25, 28, 29 } } } } } }, 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 { 638, 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 16 }, { 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 8 }, { 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 6 }, { 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 '00000371E073BC030040000000000000000000000001624000002C00 0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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/C10H15N5O10P2.K.2H2O/c11-8-5-9(13-2-12-8)15(3-14- 5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2, (H,21,22)(H2,11,12,13)(H2,18,19,20);;2*1H2/t4-,6-,7-,10-;;;/m1.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RKEOVQKVRGSPST-MSQVLRTGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.01425154" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H19KN5O12P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O) N.O.O.[K]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)OP(=O)(O)O)O)O)N.O.O.[K]" }, { 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 { 235, 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 "502.01425154" } }, count { heavy-atom 30, 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 4, tautomers -1 } } }