PC-Compounds ::= { { id { id cid 72679293 }, 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, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, element { 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, n, n, n, n, n, 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, 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, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 24, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 57, 57, 58, 58, 59, 59, 60, 61, 61, 62, 62, 63, 63, 63, 64, 64, 65, 65, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 84, 85, 87, 88 }, aid2 { 7, 12, 21, 22, 10, 15, 23, 25, 9, 17, 24, 26, 20, 27, 28, 51, 55, 53, 56, 49, 59, 60, 50, 57, 63, 66, 61, 52, 113, 54, 114, 62, 58, 117, 68, 64, 119, 65, 120, 67, 122, 123, 124, 137, 55, 69, 71, 56, 70, 72, 60, 73, 76, 66, 77, 79, 71, 74, 72, 75, 69, 84, 76, 78, 70, 85, 73, 87, 79, 80, 77, 88, 81, 84, 82, 85, 83, 87, 81, 128, 129, 82, 130, 131, 86, 88, 83, 133, 134, 86, 135, 136, 51, 52, 89, 53, 54, 90, 62, 91, 55, 92, 61, 93, 56, 94, 95, 96, 58, 59, 97, 60, 98, 67, 99, 100, 101, 102, 103, 104, 64, 68, 105, 65, 106, 66, 107, 108, 109, 110, 111, 112, 74, 75, 115, 116, 78, 81, 82, 118, 80, 83, 121, 86, 125, 126, 127, 132 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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, single, single, single, double, single, double, 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, 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, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 49, above 7, top 51, bottom 52, below 89, parity any, type tetrahedral }, tetrahedral { center 50, above 9, top 53, bottom 54, below 90, parity any, type tetrahedral }, tetrahedral { center 51, above 5, top 49, bottom 62, below 91, parity any, type tetrahedral }, tetrahedral { center 52, above 13, top 49, bottom 55, below 92, parity any, type tetrahedral }, tetrahedral { center 53, above 6, top 50, bottom 61, below 93, parity any, type tetrahedral }, tetrahedral { center 54, above 14, top 50, bottom 56, below 94, parity any, type tetrahedral }, tetrahedral { center 55, above 5, top 29, bottom 52, below 95, parity any, type tetrahedral }, tetrahedral { center 56, above 6, top 30, bottom 54, below 96, parity any, type tetrahedral }, tetrahedral { center 57, above 10, top 58, bottom 59, below 97, parity any, type tetrahedral }, tetrahedral { center 58, above 16, top 57, bottom 60, below 98, parity any, type tetrahedral }, tetrahedral { center 59, above 8, top 57, bottom 67, below 99, parity any, type tetrahedral }, tetrahedral { center 60, above 8, top 31, bottom 58, below 100, parity any, type tetrahedral }, tetrahedral { center 63, above 11, top 64, bottom 68, below 105, parity any, type tetrahedral }, tetrahedral { center 64, above 18, top 63, bottom 65, below 106, parity any, type tetrahedral }, tetrahedral { center 65, above 19, top 64, bottom 66, below 107, parity any, type tetrahedral }, tetrahedral { center 66, above 11, top 32, bottom 65, below 108, 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, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, conformers { { x { { 144753, 10, -4 }, { 192439, 10, -4 }, { 107608, 10, -4 }, { 201395, 10, -4 }, { 167092, 10, -4 }, { 118072, 10, -4 }, { 154531, 10, -4 }, { 221673, 10, -4 }, { 115709, 10, -4 }, { 200539, 10, -4 }, { 72774, 10, -4 }, { 134975, 10, -4 }, { 141713, 10, -4 }, { 96887, 10, -4 }, { 184339, 10, -4 }, { 219399, 10, -4 }, { 99508, 10, -4 }, { 90342, 10, -4 }, { 69639, 10, -4 }, { 208099, 10, -4 }, { 146849, 10, -4 }, { 142657, 10, -4 }, { 198303, 10, -4 }, { 113472, 10, -4 }, { 186575, 10, -4 }, { 101744, 10, -4 }, { 204469, 10, -4 }, { 191617, 10, -4 }, { 15447, 10, -3 }, { 101447, 10, -4 }, { 235541, 10, -4 }, { 56882, 10, -4 }, { 15447, 10, -3 }, { 94951, 10, -4 }, { 136348, 10, -4 }, { 24948, 10, -3 }, { 85654, 10, -4 }, { 242912, 10, -4 }, { 41575, 10, -4 }, { 53139, 10, -4 }, { 127687, 10, -4 }, { 71676, 10, -4 }, { 260232, 10, -4 }, { 136348, 10, -4 }, { 73546, 10, -4 }, { 36197, 10, -4 }, { 268892, 10, -4 }, { 24608, 10, -4 }, { 157605, 10, -4 }, { 114681, 10, -4 }, { 16711, 10, -3 }, { 151713, 10, -4 }, { 122124, 10, -4 }, { 106029, 10, -4 }, { 157577, 10, -4 }, { 108125, 10, -4 }, { 209668, 10, -4 }, { 218336, 10, -4 }, { 21173, 10, -3 }, { 225756, 10, -4 }, { 131901, 10, -4 }, { 17521, 10, -3 }, { 82279, 10, -4 }, { 82262, 10, -4 }, { 72746, 10, -4 }, { 66882, 10, -4 }, { 205026, 10, -4 }, { 9038, 10, -3 }, { 145008, 10, -4 }, { 91559, 10, -4 }, { 160306, 10, -4 }, { 103539, 10, -4 }, { 242912, 10, -4 }, { 145008, 10, -4 }, { 87524, 10, -4 }, { 239593, 10, -4 }, { 5106, 10, -3 }, { 251572, 10, -4 }, { 51032, 10, -4 }, { 4155, 10, -3 }, { 136348, 10, -4 }, { 77582, 10, -4 }, { 260232, 10, -4 }, { 127687, 10, -4 }, { 75712, 10, -4 }, { 34118, 10, -4 }, { 251572, 10, -4 }, { 45708, 10, -4 }, { 161996, 10, -4 }, { 120465, 10, -4 }, { 172629, 10, -4 }, { 148908, 10, -4 }, { 126034, 10, -4 }, { 105694, 10, -4 }, { 161953, 10, -4 }, { 110357, 10, -4 }, { 209354, 10, -4 }, { 213143, 10, -4 }, { 213942, 10, -4 }, { 227371, 10, -4 }, { 138043, 10, -4 }, { 132129, 10, -4 }, { 178686, 10, -4 }, { 170758, 10, -4 }, { 8132, 10, -3 }, { 87791, 10, -4 }, { 66621, 10, -4 }, { 64077, 10, -4 }, { 201217, 10, -4 }, { 199546, 10, -4 }, { 93856, 10, -4 }, { 85927, 10, -4 }, { 138622, 10, -4 }, { 96228, 10, -4 }, { 166506, 10, -4 }, { 109211, 10, -4 }, { 225067, 10, -4 }, { 236493, 10, -4 }, { 89683, 10, -4 }, { 63573, 10, -4 }, { 52948, 10, -4 }, { 152749, 10, -4 }, { 195771, 10, -4 }, { 110941, 10, -4 }, { 122318, 10, -4 }, { 7205, 10, -3 }, { 251572, 10, -4 }, { 130978, 10, -4 }, { 141717, 10, -4 }, { 67383, 10, -4 }, { 77208, 10, -4 }, { 46997, 10, -4 }, { 274262, 10, -4 }, { 268892, 10, -4 }, { 2, 10, 0 }, { 23318, 10, -4 }, { 200312, 10, -4 } }, y { { 7914, 10, -4 }, { 84, 10, -3 }, { -867, 10, -4 }, { -3152, 10, -3 }, { -16804, 10, -4 }, { 30764, 10, -4 }, { 5818, 10, -4 }, { -8227, 10, -4 }, { 4997, 10, -4 }, { 6704, 10, -4 }, { -5405, 10, -4 }, { 1001, 10, -3 }, { -11761, 10, -4 }, { 15907, 10, -4 }, { -5024, 10, -4 }, { 17549, 10, -4 }, { -6731, 10, -4 }, { -24404, 10, -4 }, { -31091, 10, -4 }, { -241, 10, -2 }, { 17692, 10, -4 }, { -1864, 10, -4 }, { -726, 10, -3 }, { -8968, 10, -4 }, { 894, 10, -3 }, { 7233, 10, -4 }, { -41036, 10, -4 }, { -29424, 10, -4 }, { -29383, 10, -4 }, { 37179, 10, -4 }, { 2964, 10, -4 }, { -13468, 10, -4 }, { -45478, 10, -4 }, { 51905, 10, -4 }, { -27431, 10, -4 }, { 11011, 10, -4 }, { 28079, 10, -4 }, { -13707, 10, -4 }, { -18441, 10, -4 }, { 4371, 10, -4 }, { -42431, 10, -4 }, { 38308, 10, -4 }, { -13707, 10, -4 }, { -57431, 10, -4 }, { 55527, 10, -4 }, { 7972, 10, -4 }, { 1293, 10, -4 }, { -49, 10, -2 }, { -3698, 10, -4 }, { 14944, 10, -4 }, { -6805, 10, -4 }, { -11778, 10, -4 }, { 21622, 10, -4 }, { 19958, 10, -4 }, { -19878, 10, -4 }, { 29736, 10, -4 }, { 2621, 10, -4 }, { 7606, 10, -4 }, { -7164, 10, -4 }, { 901, 10, -4 }, { 19526, 10, -4 }, { -941, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { -21586, 10, -4 }, { -13485, 10, -4 }, { -14584, 10, -4 }, { -2648, 10, -4 }, { -32431, 10, -4 }, { 36149, 10, -4 }, { -37431, 10, -4 }, { 46898, 10, -4 }, { -3707, 10, -4 }, { -42431, 10, -4 }, { 45298, 10, -4 }, { 12042, 10, -4 }, { -541, 10, -3 }, { 1293, 10, -4 }, { -21505, 10, -4 }, { -8501, 10, -4 }, { -47431, 10, -4 }, { 46378, 10, -4 }, { -3707, 10, -4 }, { -32431, 10, -4 }, { 29159, 10, -4 }, { -1809, 10, -4 }, { -18707, 10, -4 }, { 11062, 10, -4 }, { 679, 10, -4 }, { 12712, 10, -4 }, { -9629, 10, -4 }, { -6249, 10, -4 }, { 26434, 10, -4 }, { 13768, 10, -4 }, { -2427, 10, -3 }, { 35521, 10, -4 }, { 8813, 10, -4 }, { 10991, 10, -4 }, { -12956, 10, -4 }, { 6887, 10, -4 }, { 20378, 10, -4 }, { 25722, 10, -4 }, { 4193, 10, -4 }, { 3374, 10, -4 }, { -2386, 10, -4 }, { -15707, 10, -4 }, { -22545, 10, -4 }, { -7956, 10, -4 }, { -9692, 10, -4 }, { -17486, 10, -4 }, { 2486, 10, -4 }, { 1667, 10, -4 }, { -6386, 10, -4 }, { 9742, 10, -4 }, { -37431, 10, -4 }, { 494, 10, -2 }, { 20061, 10, -4 }, { 17411, 10, -4 }, { -30569, 10, -4 }, { -32369, 10, -4 }, { -27402, 10, -4 }, { 19598, 10, -4 }, { -1292, 10, -3 }, { -14627, 10, -4 }, { -29331, 10, -4 }, { 24156, 10, -4 }, { -24907, 10, -4 }, { -60531, 10, -4 }, { -60531, 10, -4 }, { 56197, 10, -4 }, { 60531, 10, -4 }, { 17127, 10, -4 }, { -1807, 10, -4 }, { 7493, 10, -4 }, { -751, 10, -4 }, { -10964, 10, -4 }, { -45636, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 46, 46, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64, 65, 66, 69, 70, 73, 74, 75, 77, 78, 80 }, aid2 { 69, 71, 70, 72, 73, 76, 77, 79, 71, 74, 72, 75, 69, 84, 76, 78, 70, 85, 73, 87, 79, 80, 77, 88, 81, 84, 82, 85, 83, 87, 86, 88, 7, 9, 62, 13, 61, 14, 29, 30, 10, 16, 67, 31, 68, 18, 19, 32, 74, 75, 78, 81, 82, 80, 83, 86 } } } } } }, charge 1, 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 { 26, 10, 2 } }, { 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 40 }, { 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 13 }, { 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 22 }, { 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 '00000371F07FFE03800000000000000000000000000162C58B122C58 B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 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-[[5-(6-aminopurin-9-yl)-3-[[5-(6- aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy- phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4 -hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium" }, { 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-[[5-(6-aminopurin-9-yl)-3-[[5-(6- aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hy droxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydro xy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydro xy-oxophosphonium" }, { 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-[[5-(6-aminopurin-9-yl)-3-[[5-(6- aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hy droxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydro xyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydro xy-oxophosphanium" }, { 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-[[5-(6-aminopurin-9-yl)-3-[[5-(6- aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hy droxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydro xyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydro xy-oxophosphanium" }, { 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-[[5-(6-aminopurin-9-yl)-3-[[5-(6- aminopurin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methox y-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]o xy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2- yl]methoxy-oxidanyl-oxidanylidene-phosphanium" }, { 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-[[5-adenin-9-yl-3-[[5-adenin-9-yl-3-[(5-a denin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-4 -hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]me thoxy-hydroxy-keto-phosphonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17 )37-22(62)21(61)13(78-37)2-75-86(68,69)83-27-15(80-39(24(27)64)59-11-55-19-31( 43)47-7-51-35(19)59)4-77-88(72,73)84-28-16(81-40(25(28)65)60-12-56-20-32(44)48 -8-52-36(20)60)3-76-87(70,71)82-26-14(1-74-85(66)67)79-38(23(26)63)58-10-54-18 -30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-65H,1-4H2,(H11-,41,42,43,44,45,46 ,47,48,49,50,51,52,66,67,68,69,70,71,72,73)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TYSSZQCBWLJJKZ-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -1, 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 "1317.21790550" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C40H49N20O24P4+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1317.8" }, { 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)OC4C(OC(C4O)N5C =NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC (C1O)N1C=NC2=C(N=CN=C21)N)CO[P+](=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)OC4C(OC(C4O)N5C =NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(OC (C1O)N1C=NC2=C(N=CN=C21)N)CO[P+](=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 { 63, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1317.21790550" } }, count { heavy-atom 88, atom-chiral 16, atom-chiral-def 0, atom-chiral-undef 16, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }