PC-Compounds ::= { { id { id cid 44250664 }, 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 }, element { p, p, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value -1 }, { aid 12, value -1 }, { aid 17, value 1 }, { aid 18, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 11, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26 }, aid2 { 6, 8, 9, 10, 8, 11, 12, 13, 21, 22, 19, 34, 20, 35, 23, 25, 40, 22, 24, 25, 25, 27, 27, 38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 20, 21, 28, 22, 29, 23, 30, 31, 32, 33, 26, 36, 27, 37 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 21, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 22, bottom 19, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 14, bottom 20, below 31, 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 }, conformers { { x { { 79648, 10, -4 }, { 95471, 10, -4 }, { 61037, 10, -4 }, { 42069, 10, -4 }, { 35346, 10, -4 }, { 7377, 10, -3 }, { 70268, 10, -4 }, { 85526, 10, -4 }, { 87738, 10, -4 }, { 71558, 10, -4 }, { 105416, 10, -4 }, { 96516, 10, -4 }, { 94426, 10, -4 }, { 52947, 10, -4 }, { 61607, 10, -4 }, { 52947, 10, -4 }, { 5369, 10, -4 }, { 699, 10, -2 }, { 47947, 10, -4 }, { 44857, 10, -4 }, { 57947, 10, -4 }, { 52947, 10, -4 }, { 63825, 10, -4 }, { 44287, 10, -4 }, { 61607, 10, -4 }, { 44287, 10, -4 }, { 52947, 10, -4 }, { 41823, 10, -4 }, { 43887, 10, -4 }, { 64071, 10, -4 }, { 47423, 10, -4 }, { 58252, 10, -4 }, { 65534, 10, -4 }, { 44591, 10, -4 }, { 30739, 10, -4 }, { 38917, 10, -4 }, { 38917, 10, -4 }, { 47578, 10, -4 }, { 58316, 10, -4 }, { 10906, 10, -3 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 8469, 10, -4 }, { 75269, 10, -4 }, { 6453, 10, -3 }, { 668, 10, -2 }, { 73, 10, -1 } }, y { { 1699, 10, -3 }, { 9945, 10, -4 }, { 41636, 10, -4 }, { 24035, 10, -4 }, { 44726, 10, -4 }, { 2508, 10, -3 }, { 57514, 10, -4 }, { 89, 10, -2 }, { 22868, 10, -4 }, { 11112, 10, -4 }, { 1099, 10, -3 }, { 0, 10, 0 }, { 1989, 10, -3 }, { 57514, 10, -4 }, { 72514, 10, -4 }, { 87514, 10, -4 }, { 60676, 10, -4 }, { 115983, 10, -4 }, { 32125, 10, -4 }, { 41636, 10, -4 }, { 32125, 10, -4 }, { 47514, 10, -4 }, { 24035, 10, -4 }, { 62514, 10, -4 }, { 62514, 10, -4 }, { 72514, 10, -4 }, { 77514, 10, -4 }, { 33095, 10, -4 }, { 47759, 10, -4 }, { 33095, 10, -4 }, { 50328, 10, -4 }, { 21317, 10, -4 }, { 18075, 10, -4 }, { 18371, 10, -4 }, { 40577, 10, -4 }, { 59414, 10, -4 }, { 75614, 10, -4 }, { 90614, 10, -4 }, { 90614, 10, -4 }, { 5975, 10, -4 }, { 63776, 10, -4 }, { 57576, 10, -4 }, { 66046, 10, -4 }, { 55307, 10, -4 }, { 119083, 10, -4 }, { 112883, 10, -4 }, { 121352, 10, -4 }, { 110614, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 19, 20, 21, 22, 24, 26 }, aid2 { 24, 25, 25, 27, 4, 5, 23, 14, 26, 27 } } } } } }, 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 { 68, 10, 1 } }, { 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 6 }, { 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 '00000371E073BC030000000000000000000000000001200000002000 00000000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl )-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl) -3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diazanium;[[(2R,3S,4R,5R)-5-(4 -amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diazanium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)- 3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diazanium;[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyri midin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diammonium;[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-y l)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C9H15N3O11P2.2H3N/c10-5-1-2-12(9(15)11-5)8-7(14)6 (13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,1 0,11,15)(H2,16,17,18);2*1H3/t4-,6-,7-,8-;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FFYXPLYVJUOWRD-WFIJOQBCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.07128050" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C9H21N5O11P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)[O-])O)O .[NH4+].[NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-] )OP(=O)(O)[O-])O)O.[NH4+].[NH4+]" }, { 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 { 229, 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 "437.07128050" } }, count { heavy-atom 27, 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 } } }