PC-Compounds ::= { { id { id cid 70678923 }, 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, 50 }, element { p, p, p, na, na, na, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value 1 }, { aid 12, value -1 }, { aid 15, value -1 }, { aid 17, value -1 }, { aid 18, value -1 }, { aid 50, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 7, 7, 8, 8, 9, 9, 10, 14, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 35, 35 }, aid2 { 10, 11, 12, 13, 11, 15, 16, 35, 17, 18, 19, 35, 27, 28, 25, 42, 26, 43, 29, 33, 27, 30, 31, 30, 34, 45, 31, 32, 33, 34, 34, 48, 49, 26, 27, 36, 28, 37, 38, 29, 39, 40, 41, 32, 44, 33, 46, 47 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 25, above 8, top 27, bottom 26, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 25, bottom 28, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 20, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 26, bottom 29, below 39, 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, 50 }, conformers { { x { { 98781, 10, -4 }, { 11601, 10, -3 }, { 133239, 10, -4 }, { 100562, 10, -4 }, { 114229, 10, -4 }, { 150467, 10, -4 }, { 73435, 10, -4 }, { 48055, 10, -4 }, { 60873, 10, -4 }, { 90681, 10, -4 }, { 106882, 10, -4 }, { 104645, 10, -4 }, { 92917, 10, -4 }, { 4269, 10, -3 }, { 120093, 10, -4 }, { 111927, 10, -4 }, { 141339, 10, -4 }, { 139103, 10, -4 }, { 127375, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 60812, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 58055, 10, -4 }, { 63947, 10, -4 }, { 63919, 10, -4 }, { 73452, 10, -4 }, { 81552, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 125138, 10, -4 }, { 5525, 10, -3 }, { 57825, 10, -4 }, { 57794, 10, -4 }, { 78972, 10, -4 }, { 85028, 10, -4 }, { 771, 10, -2 }, { 44964, 10, -4 }, { 6503, 10, -3 }, { 72848, 10, -4 }, { 4269, 10, -3 }, { 121662, 10, -4 }, { 129591, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 136571, 10, -4 } }, y { { 19631, 10, -4 }, { 21411, 10, -4 }, { 23192, 10, -4 }, { 2402, 10, -4 }, { 3864, 10, -3 }, { 24973, 10, -4 }, { 1986, 10, -4 }, { 703, 10, -3 }, { 24609, 10, -4 }, { 13767, 10, -4 }, { 25495, 10, -4 }, { 1153, 10, -3 }, { 27731, 10, -4 }, { -3864, 10, -3 }, { 3054, 10, -3 }, { 12283, 10, -4 }, { 29056, 10, -4 }, { 15092, 10, -4 }, { 31292, 10, -4 }, { -10593, 10, -4 }, { -864, 10, -3 }, { -26687, 10, -4 }, { -2364, 10, -3 }, { -864, 10, -3 }, { 7013, 10, -4 }, { 15093, 10, -4 }, { -1088, 10, -4 }, { 11986, 10, -4 }, { 1785, 10, -3 }, { -1364, 10, -3 }, { -1864, 10, -3 }, { -2364, 10, -3 }, { -2864, 10, -3 }, { -1364, 10, -3 }, { 17328, 10, -4 }, { 12542, 10, -4 }, { 16073, 10, -4 }, { -2047, 10, -4 }, { 9162, 10, -4 }, { 22984, 10, -4 }, { 22165, 10, -4 }, { 12405, 10, -4 }, { 29209, 10, -4 }, { -1864, 10, -3 }, { -244, 10, -3 }, { 12194, 10, -4 }, { 13014, 10, -4 }, { -1174, 10, -3 }, { -244, 10, -3 }, { 9432, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 30, 32 }, aid2 { 30, 31, 30, 34, 31, 32, 33, 34, 8, 9, 20, 29, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 899, 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 14 }, { 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 7 }, { 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 '00000371C073BC330000000000000000000000000001624000002000 00000000000040018000001E0810082000081CE1960605B017CC1710A8410771748080802D1710 A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000 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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)- 3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatome thyl)phosphinate;hydron" }, { 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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)- 3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosph inate;hydron" }, { 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 "trisodium;[[(2R,3S,4R,5R)-5-(2 -amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosp horyl]oxy-(phosphonatomethyl)phosphinate;hydron" }, { 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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)- 3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosph inate;hydron" }, { 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 "trisodium;[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-p urin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-(pho sphonatomethyl)phosphinate;hydron" }, { 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 "trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl) -3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatom ethyl)phosphinate;hydron" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H18N5O13P3.3Na/c12-11-14-8-5(9(19)15-11)13-2-1 6(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;;;/h2,4,6-7,1 0,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);;;/q;3*+1/p-3/t 4-,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 "PZFBXLDUBWIHCT-MSQVLRTGSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "586.95722939" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H15N5Na3O13P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "587.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[H+].C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-] )[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-]) OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[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 { 297, 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 "586.95722939" } }, count { heavy-atom 35, 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 5, tautomers -1 } } }