PC-Compound ::= { id { id cid 70696831 }, 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, 138, 139, 140, 141, 142, 143, 144, 145 }, 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, 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, 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, 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, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 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, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 53, 54, 55, 55, 56, 56, 57, 58, 58, 58, 59, 59, 60, 61, 61, 62, 62, 63, 63, 64, 64, 64, 65, 65, 66, 66, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 87, 88, 90, 91 }, aid2 { 8, 21, 23, 70, 10, 22, 25, 71, 9, 17, 24, 26, 20, 27, 28, 29, 53, 54, 56, 57, 60, 61, 50, 52, 58, 64, 67, 51, 118, 55, 119, 63, 70, 62, 71, 59, 123, 69, 65, 126, 66, 127, 68, 129, 130, 131, 142, 143, 54, 72, 74, 57, 73, 75, 60, 76, 77, 67, 81, 82, 74, 78, 75, 79, 77, 80, 72, 87, 73, 88, 76, 90, 82, 83, 81, 91, 84, 87, 85, 88, 86, 90, 84, 135, 136, 85, 137, 138, 86, 140, 141, 89, 91, 89, 144, 145, 51, 54, 92, 53, 93, 55, 57, 94, 62, 95, 96, 56, 97, 63, 98, 99, 59, 60, 100, 61, 101, 102, 68, 103, 104, 105, 106, 107, 65, 69, 108, 66, 109, 67, 110, 111, 112, 113, 114, 115, 116, 117, 120, 121, 78, 79, 122, 124, 80, 125, 84, 85, 86, 83, 128, 89, 132, 133, 134, 139 }, order { single, single, double, single, single, single, double, single, 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, 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, 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, single, single, double, double, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 50, above 8, top 51, bottom 54, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 12, top 50, bottom 53, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 9, top 55, bottom 57, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 5, top 51, bottom 62, below 95, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 5, top 30, bottom 50, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 13, top 52, bottom 56, below 97, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 6, top 55, bottom 63, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 6, top 31, bottom 52, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 10, top 60, bottom 59, below 100, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 16, top 58, bottom 61, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 7, top 32, bottom 58, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 7, top 59, bottom 68, below 103, parity clockwise, type tetrahedral }, tetrahedral { center 64, above 11, top 65, bottom 69, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 65, above 18, top 66, bottom 64, below 109, parity counterclockwise, type tetrahedral }, tetrahedral { center 66, above 19, top 67, bottom 65, below 110, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 11, top 33, bottom 66, below 111, 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, 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, 138, 139, 140, 141, 142, 143, 144, 145 }, conformers { { x { { 144511, 10, -4 }, { 196878, 10, -4 }, { 100082, 10, -4 }, { 25259, 10, -3 }, { 161017, 10, -4 }, { 130494, 10, -4 }, { 227243, 10, -4 }, { 143449, 10, -4 }, { 105097, 10, -4 }, { 201863, 10, -4 }, { 70105, 10, -4 }, { 164151, 10, -4 }, { 117854, 10, -4 }, { 137494, 10, -4 }, { 181893, 10, -4 }, { 214682, 10, -4 }, { 95067, 10, -4 }, { 93881, 10, -4 }, { 77688, 10, -4 }, { 244489, 10, -4 }, { 134568, 10, -4 }, { 18821, 10, -3 }, { 154455, 10, -4 }, { 9143, 10, -3 }, { 205547, 10, -4 }, { 108733, 10, -4 }, { 26069, 10, -3 }, { 258453, 10, -4 }, { 246726, 10, -4 }, { 143411, 10, -4 }, { 117915, 10, -4 }, { 214621, 10, -4 }, { 58866, 10, -4 }, { 133951, 10, -4 }, { 11797, 10, -3 }, { 214621, 10, -4 }, { 129897, 10, -4 }, { 99786, 10, -4 }, { 196498, 10, -4 }, { 46905, 10, -4 }, { 48191, 10, -4 }, { 114074, 10, -4 }, { 91177, 10, -4 }, { 187838, 10, -4 }, { 112264, 10, -4 }, { 99889, 10, -4 }, { 196498, 10, -4 }, { 31249, 10, -4 }, { 25896, 10, -4 }, { 151529, 10, -4 }, { 161045, 10, -4 }, { 115097, 10, -4 }, { 166908, 10, -4 }, { 151511, 10, -4 }, { 12096, 10, -3 }, { 130476, 10, -4 }, { 120988, 10, -4 }, { 211863, 10, -4 }, { 217755, 10, -4 }, { 217727, 10, -4 }, { 22726, 10, -3 }, { 176908, 10, -4 }, { 138556, 10, -4 }, { 80052, 10, -4 }, { 84103, 10, -4 }, { 7666, 10, -3 }, { 68008, 10, -4 }, { 235361, 10, -4 }, { 85067, 10, -4 }, { 145574, 10, -4 }, { 191893, 10, -4 }, { 133965, 10, -4 }, { 108463, 10, -4 }, { 143402, 10, -4 }, { 123779, 10, -4 }, { 205158, 10, -4 }, { 220457, 10, -4 }, { 128087, 10, -4 }, { 108498, 10, -4 }, { 205158, 10, -4 }, { 5027, 10, -3 }, { 56791, 10, -4 }, { 42839, 10, -4 }, { 118142, 10, -4 }, { 99855, 10, -4 }, { 196498, 10, -4 }, { 119952, 10, -4 }, { 91143, 10, -4 }, { 33328, 10, -4 }, { 187838, 10, -4 }, { 3868, 10, -3 }, { 146, 10, -1 }, { 156668, 10, -4 }, { 112291, 10, -4 }, { 169714, 10, -4 }, { 145992, 10, -4 }, { 114835, 10, -4 }, { 136005, 10, -4 }, { 114866, 10, -4 }, { 209058, 10, -4 }, { 222147, 10, -4 }, { 211602, 10, -4 }, { 23278, 10, -3 }, { 182738, 10, -4 }, { 175842, 10, -4 }, { 144513, 10, -4 }, { 141284, 10, -4 }, { 76684, 10, -4 }, { 85698, 10, -4 }, { 71454, 10, -4 }, { 67673, 10, -4 }, { 238837, 10, -4 }, { 230908, 10, -4 }, { 86154, 10, -4 }, { 79244, 10, -4 }, { 151531, 10, -4 }, { 148301, 10, -4 }, { 170218, 10, -4 }, { 111787, 10, -4 }, { 197723, 10, -4 }, { 190827, 10, -4 }, { 148418, 10, -4 }, { 218838, 10, -4 }, { 129979, 10, -4 }, { 226657, 10, -4 }, { 95787, 10, -4 }, { 72666, 10, -4 }, { 6094, 10, -3 }, { 132056, 10, -4 }, { 182846, 10, -4 }, { 86055, 10, -4 }, { 11743, 10, -3 }, { 85763, 10, -4 }, { 182469, 10, -4 }, { 106098, 10, -4 }, { 114786, 10, -4 }, { 94531, 10, -4 }, { 105269, 10, -4 }, { 37391, 10, -4 }, { 191129, 10, -4 }, { 201868, 10, -4 }, { 266349, 10, -4 }, { 255922, 10, -4 }, { 2, 10, 0 }, { 27186, 10, -4 } }, y { { 5076, 10, -4 }, { -33158, 10, -4 }, { 33139, 10, -4 }, { -29227, 10, -4 }, { -23866, 10, -4 }, { 46746, 10, -4 }, { -46871, 10, -4 }, { -4867, 10, -4 }, { 4179, 10, -3 }, { -41827, 10, -4 }, { 14825, 10, -4 }, { 182, 10, -3 }, { 24168, 10, -4 }, { 20911, 10, -4 }, { -24472, 10, -4 }, { -24249, 10, -4 }, { 24487, 10, -4 }, { 4614, 10, -4 }, { -9915, 10, -4 }, { -3509, 10, -3 }, { 6138, 10, -4 }, { -38143, 10, -4 }, { 4013, 10, -4 }, { 38154, 10, -4 }, { -28173, 10, -4 }, { 28124, 10, -4 }, { -23363, 10, -4 }, { -37327, 10, -4 }, { -21126, 10, -4 }, { -26623, 10, -4 }, { 59369, 10, -4 }, { -5945, 10, -3 }, { 995, 10, -4 }, { -39644, 10, -4 }, { 75464, 10, -4 }, { -75545, 10, -4 }, { -14391, 10, -4 }, { 57479, 10, -4 }, { -57497, 10, -4 }, { -9774, 10, -4 }, { 1577, 10, -3 }, { -21436, 10, -4 }, { 72509, 10, -4 }, { -72497, 10, -4 }, { -38662, 10, -4 }, { 87479, 10, -4 }, { -87497, 10, -4 }, { 12168, 10, -4 }, { -4304, 10, -4 }, { -10759, 10, -4 }, { -7686, 10, -4 }, { 41773, 10, -4 }, { -15786, 10, -4 }, { -20759, 10, -4 }, { 33673, 10, -4 }, { 36746, 10, -4 }, { 49853, 10, -4 }, { -41844, 10, -4 }, { -33764, 10, -4 }, { -49945, 10, -4 }, { -36871, 10, -4 }, { -15803, 10, -4 }, { 30855, 10, -4 }, { 15853, 10, -4 }, { 671, 10, -3 }, { 32, 10, -4 }, { 5047, 10, -4 }, { -31007, 10, -4 }, { 24504, 10, -4 }, { 15019, 10, -4 }, { -24489, 10, -4 }, { -23527, 10, -4 }, { 62449, 10, -4 }, { -36564, 10, -4 }, { 67396, 10, -4 }, { -62497, 10, -4 }, { -67497, 10, -4 }, { -31617, 10, -4 }, { 72449, 10, -4 }, { -72497, 10, -4 }, { 5988, 10, -4 }, { -8726, 10, -4 }, { -703, 10, -4 }, { -30572, 10, -4 }, { 77479, 10, -4 }, { -77497, 10, -4 }, { -13346, 10, -4 }, { 62509, 10, -4 }, { 2387, 10, -4 }, { -62497, 10, -4 }, { 1886, 10, -3 }, { -13564, 10, -4 }, { -3294, 10, -4 }, { 47302, 10, -4 }, { -21315, 10, -4 }, { -17935, 10, -4 }, { 32713, 10, -4 }, { 39552, 10, -4 }, { 50834, 10, -4 }, { -36315, 10, -4 }, { -29388, 10, -4 }, { -50904, 10, -4 }, { -39695, 10, -4 }, { -13693, 10, -4 }, { -9696, 10, -4 }, { 29135, 10, -4 }, { 36422, 10, -4 }, { 21059, 10, -4 }, { 719, 10, -4 }, { -3336, 10, -4 }, { -1144, 10, -4 }, { -25873, 10, -4 }, { -26693, 10, -4 }, { 30608, 10, -4 }, { 26635, 10, -4 }, { 133, 10, -2 }, { 20587, 10, -4 }, { 3098, 10, -4 }, { 22889, 10, -4 }, { -22379, 10, -4 }, { -18382, 10, -4 }, { -40208, 10, -4 }, { -19648, 10, -4 }, { 67374, 10, -4 }, { -67497, 10, -4 }, { -1285, 10, -4 }, { -13551, 10, -4 }, { -13334, 10, -4 }, { 11807, 10, -4 }, { -35034, 10, -4 }, { 35063, 10, -4 }, { -7682, 10, -4 }, { 59428, 10, -4 }, { -59397, 10, -4 }, { -38014, 10, -4 }, { -44326, 10, -4 }, { 90597, 10, -4 }, { 9056, 10, -3 }, { 24924, 10, -4 }, { -90597, 10, -4 }, { -90597, 10, -4 }, { -25894, 10, -4 }, { -42987, 10, -4 }, { -2388, 10, -4 }, { -10369, 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, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 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, 44, 44, 48, 48, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 67, 72, 73, 76, 78, 79, 80, 81, 83 }, aid2 { 72, 74, 73, 75, 76, 77, 81, 82, 74, 78, 75, 79, 77, 80, 72, 87, 73, 88, 76, 90, 82, 83, 81, 91, 84, 87, 85, 88, 86, 90, 89, 91, 8, 12, 9, 62, 30, 13, 63, 31, 10, 16, 32, 68, 69, 18, 19, 33, 78, 79, 80, 84, 85, 86, 83, 89 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 27, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 41 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 24 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FFE03800000000000000000000000000162C58B122C58B1 60000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A0 01502028541083580240C8401E44080F0002D30020F0300A000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6- aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]me thoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethy l-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahy drofuran-3-yl]oxy-phosphinic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6- aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola nyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-hydroxyph osphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-aminopuri n-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphinic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6- aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2 -yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyph osphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin -9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4S,5R)-5-(6- aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol an-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-o xidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-( 6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-phosphinic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3R,4S,5R)-5-adenin-9-yl-4-[[(2R,3R,4S,5R)-5-adenin-9-yl -4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hy droxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phos phoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-adeni n-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19)3 9-27(67)23(63)17(81-39)4-80-91(75,76)87-30-25(65)16(83-42(30)62-12-58-22-34(46 )50-8-54-38(22)62)2-78-14-88(68,69)85-28-24(64)15(82-40(28)60-10-56-20-32(44)4 8-6-52-36(20)60)1-77-13-89(70,71)86-29-26(66)18(3-79-90(72,73)74)84-41(29)61-1 1-57-21-33(45)49-7-53-37(21)61/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,6 8,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2 ,72,73,74)/t15-,16-,17-,18-,23-,24-,25-,26-,27-,28+,29-,30+,39-,40-,41-,42-/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BUKAWYQZESBMTM-RSQZCLPBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { -114, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1362251944, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C42H54N20O25P4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1362892208, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6 =C5N=CN=C6N)COCP(=O)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)COCP(=O)(O)OC1C(C(OC1N1C=N C2=C1N=CN=C2N)COP(=O)(O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O )O[C@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=CN=C6N)COCP(=O)(O)O[C@H]7[C@@H]([C@H]( O[C@H]7N8C=NC9=C8N=CN=C9N)COCP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C1N=C N=C2N)COP(=O)(O)O)O)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 651, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1362251944, 10, -6 } } }, count { heavy-atom 91, atom-chiral 16, atom-chiral-def 16, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 81 } }