PC-Compounds ::= { { id { id cid 69437898 }, 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 }, element { k, p, 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 1, type doublet } } }, bonds { aid1 { 2, 2, 2, 2, 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 }, aid2 { 6, 7, 8, 9, 17, 18, 15, 31, 16, 32, 19, 37, 38, 17, 20, 21, 21, 22, 20, 24, 23, 24, 23, 35, 36, 16, 17, 25, 18, 26, 27, 19, 28, 29, 30, 22, 33, 23, 34 }, 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 15, above 4, top 17, bottom 16, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 10, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 19, below 28, 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 }, conformers { { x { { 39443, 10, -4 }, { 70121, 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 }, { 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 }, { 866, 10, -3 }, { 19399, 10, -4 }, { 83881, 10, -4 }, { 73453, 10, -4 } }, y { { 0, 10, 0 }, { 86347, 10, -4 }, { 68703, 10, -4 }, { 73746, 10, -4 }, { 91325, 10, -4 }, { 80483, 10, -4 }, { 92211, 10, -4 }, { 78247, 10, -4 }, { 94447, 10, -4 }, { 56124, 10, -4 }, { 40029, 10, -4 }, { 58076, 10, -4 }, { 43076, 10, -4 }, { 28076, 10, -4 }, { 73729, 10, -4 }, { 81809, 10, -4 }, { 65629, 10, -4 }, { 78702, 10, -4 }, { 84566, 10, -4 }, { 53076, 10, -4 }, { 48076, 10, -4 }, { 43076, 10, -4 }, { 38076, 10, -4 }, { 53076, 10, -4 }, { 79258, 10, -4 }, { 86186, 10, -4 }, { 61237, 10, -4 }, { 75878, 10, -4 }, { 897, 10, -2 }, { 88881, 10, -4 }, { 79121, 10, -4 }, { 95925, 10, -4 }, { 48076, 10, -4 }, { 56176, 10, -4 }, { 24976, 10, -4 }, { 24976, 10, -4 }, { 89679, 10, -4 }, { 72587, 10, -4 } }, 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 { 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 '00000371C073B8020040000000000000000000000001624000002C00 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.K/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)(H2,18,1 9,20);/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 "LZQXPZHDEAFWBQ-MCDZGGTQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.02679129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H14KN5O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.32" }, { 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.[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)O)O)O)N.[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 { 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 "386.02679129" } }, count { heavy-atom 24, 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 } } }