PC-Compounds ::= { { id { id cid 13224601 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, element { p, p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 28, 30, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 50, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 75, 76, 77 }, aid2 { 15, 18, 19, 24, 16, 20, 21, 25, 17, 22, 23, 26, 18, 27, 28, 29, 27, 30, 31, 32, 50, 51, 56, 58, 57, 59, 48, 96, 49, 97, 52, 98, 53, 99, 54, 100, 55, 101, 60, 61, 62, 114, 115, 116, 117, 118, 119, 120, 121, 50, 63, 66, 56, 64, 67, 57, 65, 68, 66, 69, 67, 70, 68, 71, 63, 75, 64, 76, 65, 77, 72, 75, 73, 76, 74, 77, 72, 108, 109, 73, 110, 111, 74, 112, 113, 49, 50, 78, 51, 79, 80, 60, 81, 54, 56, 82, 55, 57, 83, 58, 84, 59, 85, 86, 87, 61, 88, 62, 89, 90, 91, 92, 93, 94, 95, 69, 70, 71, 102, 103, 104, 72, 73, 74, 105, 106, 107 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single } }, stereo { tetrahedral { center 48, above 9, top 49, bottom 50, below 78, parity any, type tetrahedral }, tetrahedral { center 49, above 10, top 48, bottom 51, below 79, parity any, type tetrahedral }, tetrahedral { center 50, above 6, top 33, bottom 48, below 80, parity any, type tetrahedral }, tetrahedral { center 51, above 6, top 49, bottom 60, below 81, parity any, type tetrahedral }, tetrahedral { center 52, above 11, top 54, bottom 56, below 82, parity any, type tetrahedral }, tetrahedral { center 53, above 12, top 55, bottom 57, below 83, parity any, type tetrahedral }, tetrahedral { center 54, above 13, top 52, bottom 58, below 84, parity any, type tetrahedral }, tetrahedral { center 55, above 14, top 53, bottom 59, below 85, parity any, type tetrahedral }, tetrahedral { center 56, above 7, top 34, bottom 52, below 86, parity any, type tetrahedral }, tetrahedral { center 57, above 8, top 35, bottom 53, below 87, parity any, type tetrahedral }, tetrahedral { center 58, above 7, top 54, bottom 61, below 88, parity any, type tetrahedral }, tetrahedral { center 59, above 8, top 55, bottom 62, below 89, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, conformers { { x { { 173985, 10, -4 }, { 70121, 10, -4 }, { 191213, 10, -4 }, { 191213, 10, -4 }, { 208442, 10, -4 }, { 148638, 10, -4 }, { 44775, 10, -4 }, { 165867, 10, -4 }, { 123259, 10, -4 }, { 136077, 10, -4 }, { 19395, 10, -4 }, { 140487, 10, -4 }, { 32213, 10, -4 }, { 153305, 10, -4 }, { 165884, 10, -4 }, { 62021, 10, -4 }, { 183113, 10, -4 }, { 182085, 10, -4 }, { 179849, 10, -4 }, { 78221, 10, -4 }, { 75985, 10, -4 }, { 199314, 10, -4 }, { 197077, 10, -4 }, { 168121, 10, -4 }, { 64257, 10, -4 }, { 18535, 10, -3 }, { 200342, 10, -4 }, { 195297, 10, -4 }, { 18713, 10, -3 }, { 216543, 10, -4 }, { 214306, 10, -4 }, { 202578, 10, -4 }, { 136016, 10, -4 }, { 32152, 10, -4 }, { 153245, 10, -4 }, { 136016, 10, -4 }, { 32152, 10, -4 }, { 153245, 10, -4 }, { 117893, 10, -4 }, { 1403, 10, -3 }, { 135122, 10, -4 }, { 109233, 10, -4 }, { 5369, 10, -4 }, { 126462, 10, -4 }, { 117893, 10, -4 }, { 1403, 10, -3 }, { 135122, 10, -4 }, { 133259, 10, -4 }, { 13915, 10, -3 }, { 139122, 10, -4 }, { 148656, 10, -4 }, { 29395, 10, -4 }, { 150487, 10, -4 }, { 35287, 10, -4 }, { 156379, 10, -4 }, { 35259, 10, -4 }, { 156351, 10, -4 }, { 44792, 10, -4 }, { 165884, 10, -4 }, { 156756, 10, -4 }, { 52892, 10, -4 }, { 173985, 10, -4 }, { 126554, 10, -4 }, { 2269, 10, -3 }, { 143782, 10, -4 }, { 141852, 10, -4 }, { 37988, 10, -4 }, { 159081, 10, -4 }, { 126554, 10, -4 }, { 2269, 10, -3 }, { 143782, 10, -4 }, { 117893, 10, -4 }, { 1403, 10, -3 }, { 135122, 10, -4 }, { 109233, 10, -4 }, { 5369, 10, -4 }, { 126462, 10, -4 }, { 130453, 10, -4 }, { 143542, 10, -4 }, { 143499, 10, -4 }, { 154175, 10, -4 }, { 2659, 10, -3 }, { 147682, 10, -4 }, { 39678, 10, -4 }, { 160771, 10, -4 }, { 39635, 10, -4 }, { 160728, 10, -4 }, { 50311, 10, -4 }, { 171404, 10, -4 }, { 160232, 10, -4 }, { 152304, 10, -4 }, { 56368, 10, -4 }, { 4844, 10, -3 }, { 177461, 10, -4 }, { 169532, 10, -4 }, { 120168, 10, -4 }, { 140233, 10, -4 }, { 16304, 10, -4 }, { 137397, 10, -4 }, { 3637, 10, -3 }, { 157462, 10, -4 }, { 148052, 10, -4 }, { 44188, 10, -4 }, { 165281, 10, -4 }, { 103864, 10, -4 }, { 0, 10, 0 }, { 121092, 10, -4 }, { 112524, 10, -4 }, { 123263, 10, -4 }, { 866, 10, -3 }, { 19399, 10, -4 }, { 129753, 10, -4 }, { 140491, 10, -4 }, { 177317, 10, -4 }, { 83881, 10, -4 }, { 73453, 10, -4 }, { 204973, 10, -4 }, { 194546, 10, -4 }, { 191661, 10, -4 }, { 222202, 10, -4 }, { 211774, 10, -4 } }, y { { 61371, 10, -4 }, { 110013, 10, -4 }, { 158656, 10, -4 }, { 63151, 10, -4 }, { 64932, 10, -4 }, { 43726, 10, -4 }, { 92369, 10, -4 }, { 141011, 10, -4 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 97413, 10, -4 }, { 146055, 10, -4 }, { 114991, 10, -4 }, { 163634, 10, -4 }, { 55507, 10, -4 }, { 104149, 10, -4 }, { 152792, 10, -4 }, { 67235, 10, -4 }, { 5327, 10, -3 }, { 115877, 10, -4 }, { 101913, 10, -4 }, { 164519, 10, -4 }, { 150555, 10, -4 }, { 69471, 10, -4 }, { 118114, 10, -4 }, { 166756, 10, -4 }, { 59068, 10, -4 }, { 7228, 10, -3 }, { 54023, 10, -4 }, { 70796, 10, -4 }, { 56832, 10, -4 }, { 73032, 10, -4 }, { 31147, 10, -4 }, { 7979, 10, -3 }, { 128432, 10, -4 }, { 15053, 10, -4 }, { 63695, 10, -4 }, { 112338, 10, -4 }, { 331, 10, -2 }, { 81742, 10, -4 }, { 130385, 10, -4 }, { 181, 10, -2 }, { 66742, 10, -4 }, { 115385, 10, -4 }, { 31, 10, -2 }, { 51742, 10, -4 }, { 100385, 10, -4 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 40652, 10, -4 }, { 53726, 10, -4 }, { 97395, 10, -4 }, { 146038, 10, -4 }, { 105475, 10, -4 }, { 154118, 10, -4 }, { 89295, 10, -4 }, { 137937, 10, -4 }, { 102369, 10, -4 }, { 151011, 10, -4 }, { 5959, 10, -3 }, { 108233, 10, -4 }, { 156875, 10, -4 }, { 281, 10, -2 }, { 76742, 10, -4 }, { 125385, 10, -4 }, { 231, 10, -2 }, { 71742, 10, -4 }, { 120385, 10, -4 }, { 181, 10, -2 }, { 66742, 10, -4 }, { 115385, 10, -4 }, { 131, 10, -2 }, { 61742, 10, -4 }, { 110385, 10, -4 }, { 281, 10, -2 }, { 76742, 10, -4 }, { 125385, 10, -4 }, { 54282, 10, -4 }, { 61209, 10, -4 }, { 36261, 10, -4 }, { 50902, 10, -4 }, { 102924, 10, -4 }, { 151567, 10, -4 }, { 109852, 10, -4 }, { 158494, 10, -4 }, { 84903, 10, -4 }, { 133546, 10, -4 }, { 99544, 10, -4 }, { 148187, 10, -4 }, { 64724, 10, -4 }, { 63905, 10, -4 }, { 113367, 10, -4 }, { 112547, 10, -4 }, { 162009, 10, -4 }, { 16119, 10, -3 }, { 54145, 10, -4 }, { 70949, 10, -4 }, { 102787, 10, -4 }, { 15143, 10, -3 }, { 119592, 10, -4 }, { 168234, 10, -4 }, { 231, 10, -2 }, { 71742, 10, -4 }, { 120385, 10, -4 }, { 312, 10, -2 }, { 79842, 10, -4 }, { 128485, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 48642, 10, -4 }, { 48642, 10, -4 }, { 97285, 10, -4 }, { 97285, 10, -4 }, { 47611, 10, -4 }, { 113345, 10, -4 }, { 96253, 10, -4 }, { 161988, 10, -4 }, { 144896, 10, -4 }, { 77302, 10, -4 }, { 68264, 10, -4 }, { 51172, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 63, 64, 65, 69, 70, 71 }, aid2 { 63, 66, 64, 67, 65, 68, 66, 69, 67, 70, 68, 71, 63, 75, 64, 76, 65, 77, 72, 75, 73, 76, 74, 77, 9, 10, 33, 60, 11, 12, 13, 14, 34, 35, 61, 62, 69, 70, 71, 72, 73, 74 } } } } } }, 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 { 128, 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 39 }, { 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 17 }, { 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 16 }, { 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 '00000371F07BFE03800000000000000000000000000162C589122C58 B000000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl ]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-h ydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen 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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-h ydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-h ydroxyphosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]metho xy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen 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-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy -hydroxy-phosphoryl] phosphono hydrogen phosphate;(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl dihydrogen 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/C10H16N5O13P3.2C10H14N5O7P/c11-8-5-9(13-2-12-8)15 (3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;2*11-8-5 -9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17 H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);2*2-4,6-7,10,16-17H,1H2,(H2 ,11,12,13)(H2,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AYRMYZWSQHSJFP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1201.1219162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H44N15O27P5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1201.6" }, { 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.C1=NC(= C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(= C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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 { 651, 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 "1201.1219162" } }, count { heavy-atom 77, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }