PC-Compounds ::= { { id { id cid 70544375 }, 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 }, element { p, na, na, 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 }, radical { { aid 2, type doublet }, { aid 3, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25 }, aid2 { 7, 8, 9, 10, 18, 19, 16, 32, 17, 33, 20, 38, 39, 18, 21, 22, 22, 23, 21, 25, 24, 25, 24, 36, 37, 17, 18, 26, 19, 27, 28, 20, 29, 30, 31, 23, 34, 24, 35 }, 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 } }, stereo { tetrahedral { center 16, above 5, top 18, bottom 17, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 16, bottom 19, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 11, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 20, 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 }, conformers { { x { { 95097, 10, -4 }, { 0, 10, 0 }, { 64419, 10, -4 }, { 69751, 10, -4 }, { 44371, 10, -4 }, { 57189, 10, -4 }, { 86997, 10, -4 }, { 103198, 10, -4 }, { 100961, 10, -4 }, { 89233, 10, -4 }, { 57128, 10, -4 }, { 57128, 10, -4 }, { 39006, 10, -4 }, { 30346, 10, -4 }, { 39006, 10, -4 }, { 54371, 10, -4 }, { 60263, 10, -4 }, { 60235, 10, -4 }, { 69768, 10, -4 }, { 77868, 10, -4 }, { 47666, 10, -4 }, { 62964, 10, -4 }, { 47666, 10, -4 }, { 39006, 10, -4 }, { 30346, 10, -4 }, { 51566, 10, -4 }, { 64655, 10, -4 }, { 64612, 10, -4 }, { 75288, 10, -4 }, { 81344, 10, -4 }, { 73416, 10, -4 }, { 4128, 10, -3 }, { 61346, 10, -4 }, { 69164, 10, -4 }, { 24976, 10, -4 }, { 33637, 10, -4 }, { 44375, 10, -4 }, { 108857, 10, -4 }, { 9843, 10, -3 } }, y { { 61371, 10, -4 }, { 45465, 10, -4 }, { 9093, 10, -3 }, { 43726, 10, -4 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 55507, 10, -4 }, { 67235, 10, -4 }, { 5327, 10, -3 }, { 69471, 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 }, { 64703, 10, -4 }, { 47611, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 21, 23 }, aid2 { 21, 22, 22, 23, 21, 25, 24, 25, 5, 6, 11, 20, 23, 24 } } } } } }, 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 { 481, 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 4 }, { 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 '00000371C073B8320000000000000000000000000001624000002C00 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/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10- 7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,1 8,19,20);;/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 "HAUFAAQVZNHGCU-IDIVVRGQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.04262336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H14N5Na2O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.20" }, { 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)O)O)O)N.[Na].[N a]" }, { 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)O)O)O)N.[Na].[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 { 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 "393.04262336" } }, 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 3, tautomers -1 } } }