PC-Compounds ::= { { id { id cid 766 }, 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, 51, 52, 53 }, element { p, p, p, p, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 10, 13, 15, 16, 17, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34 }, aid2 { 6, 9, 10, 11, 8, 12, 13, 14, 9, 16, 17, 18, 12, 19, 20, 21, 29, 30, 27, 28, 43, 31, 46, 47, 35, 50, 51, 52, 53, 29, 32, 33, 32, 36, 45, 33, 34, 35, 36, 36, 48, 49, 28, 30, 37, 29, 38, 39, 31, 40, 41, 42, 34, 44, 35 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 27, above 6, top 28, bottom 30, below 37, parity any, type tetrahedral }, tetrahedral { center 28, above 7, top 27, bottom 29, below 38, parity any, type tetrahedral }, tetrahedral { center 29, above 5, top 22, bottom 28, below 39, parity any, type tetrahedral }, tetrahedral { center 30, above 5, top 27, bottom 31, below 40, parity any, 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, 51, 52, 53 }, conformers { { x { { 67577, 10, -4 }, { 98781, 10, -4 }, { 71208, 10, -4 }, { 11601, 10, -3 }, { 73435, 10, -4 }, { 60873, 10, -4 }, { 48055, 10, -4 }, { 90681, 10, -4 }, { 74282, 10, -4 }, { 60158, 10, -4 }, { 74997, 10, -4 }, { 106882, 10, -4 }, { 104645, 10, -4 }, { 92917, 10, -4 }, { 4269, 10, -3 }, { 68134, 10, -4 }, { 80724, 10, -4 }, { 61692, 10, -4 }, { 125138, 10, -4 }, { 120093, 10, -4 }, { 111927, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 60812, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 63947, 10, -4 }, { 58055, 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 }, { 57825, 10, -4 }, { 5525, 10, -3 }, { 57794, 10, -4 }, { 78972, 10, -4 }, { 85028, 10, -4 }, { 771, 10, -2 }, { 44964, 10, -4 }, { 72848, 10, -4 }, { 4269, 10, -3 }, { 54258, 10, -4 }, { 102113, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 72291, 10, -4 }, { 82023, 10, -4 }, { 130161, 10, -4 }, { 116458, 10, -4 } }, y { { 19808, 10, -4 }, { 741, 10, -3 }, { 36744, 10, -4 }, { 9191, 10, -4 }, { -10234, 10, -4 }, { 12388, 10, -4 }, { -519, 10, -3 }, { 1547, 10, -4 }, { 27228, 10, -4 }, { 26512, 10, -4 }, { 13104, 10, -4 }, { 13274, 10, -4 }, { -69, 10, -3 }, { 15511, 10, -4 }, { -5086, 10, -3 }, { 4626, 10, -3 }, { 39818, 10, -4 }, { 3367, 10, -3 }, { 5108, 10, -4 }, { 1832, 10, -3 }, { 63, 10, -4 }, { -22813, 10, -4 }, { -2086, 10, -3 }, { -38908, 10, -4 }, { -3586, 10, -3 }, { -2086, 10, -3 }, { 2873, 10, -4 }, { -5207, 10, -4 }, { -13308, 10, -4 }, { -234, 10, -4 }, { 563, 10, -3 }, { -2586, 10, -3 }, { -3086, 10, -3 }, { -3586, 10, -3 }, { -4086, 10, -3 }, { -2586, 10, -3 }, { 3853, 10, -4 }, { 322, 10, -4 }, { -14267, 10, -4 }, { -3058, 10, -4 }, { 10764, 10, -4 }, { 9944, 10, -4 }, { 185, 10, -4 }, { -3086, 10, -3 }, { -1466, 10, -3 }, { 24607, 10, -4 }, { -6349, 10, -4 }, { -2396, 10, -3 }, { -1466, 10, -3 }, { 5086, 10, -3 }, { 4588, 10, -3 }, { 8744, 10, -4 }, { 23342, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 29, 30, 32, 34 }, aid2 { 32, 33, 32, 36, 33, 34, 35, 36, 6, 7, 22, 31, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 109, 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 18 }, { 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 9 }, { 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 10 }, { 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 '00000371E073BE038000000000000000000000000001624000002000 00000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710 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 "[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(pho sphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono 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 "[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(pho sphonooxy)phosphoryl]oxymethyl]-3-oxolanyl] phosphono 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 "[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydr oxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono 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 "[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(pho sphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono 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 "[5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-4-oxidanyl-2-[ [oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono 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 "[5-(2-amino-6-keto-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(ph osphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono 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/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7) 9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5 -6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BUFLLCUFNHESEH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -77, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.95699208" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H17N5O17P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "603.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O) (O)O)O)NC(=NC2=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O) (O)O)O)NC(=NC2=O)N" }, { 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 { 341, 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 "602.95699208" } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }