PC-Compounds ::= { { id { id cid 11979661 }, 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 }, 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, o, o, o, o, 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, 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, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24, 27, 28, 29, 30, 31, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54, 54, 54, 55, 55, 56, 56, 57, 58, 58, 59, 59, 60, 60, 60, 61, 61, 62, 62, 63, 64, 64, 65, 65, 66, 66, 67, 67, 70, 70, 72, 72, 73, 73, 74, 74, 76, 76, 80, 80 }, aid2 { 7, 11, 21, 23, 10, 14, 22, 25, 9, 17, 24, 26, 20, 31, 32, 33, 48, 52, 50, 53, 46, 56, 57, 47, 54, 59, 60, 63, 49, 106, 58, 51, 107, 55, 108, 65, 61, 112, 62, 113, 64, 114, 118, 119, 68, 69, 71, 75, 128, 129, 52, 66, 68, 53, 67, 69, 57, 70, 71, 63, 73, 75, 68, 77, 69, 78, 71, 79, 75, 81, 77, 122, 123, 78, 124, 125, 79, 126, 127, 81, 130, 131, 48, 49, 82, 50, 51, 83, 58, 84, 52, 85, 59, 86, 53, 87, 88, 89, 55, 56, 90, 57, 91, 64, 92, 93, 94, 95, 96, 97, 61, 65, 98, 62, 99, 63, 100, 101, 102, 103, 104, 105, 72, 109, 74, 110, 76, 111, 77, 115, 80, 116, 78, 117, 79, 120, 81, 121 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 46, above 7, top 48, bottom 49, below 82, parity any, type tetrahedral }, tetrahedral { center 47, above 9, top 50, bottom 51, below 83, parity any, type tetrahedral }, tetrahedral { center 48, above 5, top 46, bottom 58, below 84, parity any, type tetrahedral }, tetrahedral { center 49, above 13, top 46, bottom 52, below 85, parity any, type tetrahedral }, tetrahedral { center 50, above 6, top 47, bottom 59, below 86, parity any, type tetrahedral }, tetrahedral { center 51, above 15, top 47, bottom 53, below 87, parity any, type tetrahedral }, tetrahedral { center 52, above 5, top 34, bottom 49, below 88, parity any, type tetrahedral }, tetrahedral { center 53, above 6, top 35, bottom 51, below 89, parity any, type tetrahedral }, tetrahedral { center 54, above 10, top 55, bottom 56, below 90, parity any, type tetrahedral }, tetrahedral { center 55, above 16, top 54, bottom 57, below 91, parity any, type tetrahedral }, tetrahedral { center 56, above 8, top 54, bottom 64, below 92, parity any, type tetrahedral }, tetrahedral { center 57, above 8, top 36, bottom 55, below 93, parity any, type tetrahedral }, tetrahedral { center 60, above 12, top 61, bottom 65, below 98, parity any, type tetrahedral }, tetrahedral { center 61, above 18, top 60, bottom 62, below 99, parity any, type tetrahedral }, tetrahedral { center 62, above 19, top 61, bottom 63, below 100, parity any, type tetrahedral }, tetrahedral { center 63, above 12, top 37, bottom 62, below 101, 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 }, conformers { { x { { 133751, 10, -4 }, { 86227, 10, -4 }, { 16633, 10, -3 }, { 60439, 10, -4 }, { 104838, 10, -4 }, { 16621, 10, -3 }, { 123806, 10, -4 }, { 54577, 10, -4 }, { 160452, 10, -4 }, { 80349, 10, -4 }, { 143696, 10, -4 }, { 198031, 10, -4 }, { 130529, 10, -4 }, { 92105, 10, -4 }, { 181732, 10, -4 }, { 69471, 10, -4 }, { 172208, 10, -4 }, { 17543, 10, -3 }, { 193031, 10, -4 }, { 5836, 10, -3 }, { 134796, 10, -4 }, { 78137, 10, -4 }, { 132706, 10, -4 }, { 158239, 10, -4 }, { 94317, 10, -4 }, { 17442, 10, -3 }, { 130248, 10, -4 }, { 192666, 10, -4 }, { 59781, 10, -4 }, { 215984, 10, -4 }, { 62518, 10, -4 }, { 50658, 10, -4 }, { 70221, 10, -4 }, { 112928, 10, -4 }, { 184006, 10, -4 }, { 48191, 10, -4 }, { 210631, 10, -4 }, { 121588, 10, -4 }, { 201327, 10, -4 }, { 42839, 10, -4 }, { 227573, 10, -4 }, { 112928, 10, -4 }, { 209987, 10, -4 }, { 25896, 10, -4 }, { 239163, 10, -4 }, { 117928, 10, -4 }, { 164519, 10, -4 }, { 107928, 10, -4 }, { 121018, 10, -4 }, { 159519, 10, -4 }, { 174301, 10, -4 }, { 112928, 10, -4 }, { 175346, 10, -4 }, { 70404, 10, -4 }, { 65404, 10, -4 }, { 63712, 10, -4 }, { 55622, 10, -4 }, { 10205, 10, -3 }, { 149574, 10, -4 }, { 188031, 10, -4 }, { 18494, 10, -3 }, { 193031, 10, -4 }, { 201121, 10, -4 }, { 65792, 10, -4 }, { 182153, 10, -4 }, { 104268, 10, -4 }, { 184006, 10, -4 }, { 121588, 10, -4 }, { 192666, 10, -4 }, { 3868, 10, -3 }, { 5027, 10, -3 }, { 104268, 10, -4 }, { 21271, 10, -3 }, { 192666, 10, -4 }, { 218063, 10, -4 }, { 31249, 10, -4 }, { 112928, 10, -4 }, { 201327, 10, -4 }, { 33328, 10, -4 }, { 222221, 10, -4 }, { 229652, 10, -4 }, { 124051, 10, -4 }, { 158328, 10, -4 }, { 101804, 10, -4 }, { 121988, 10, -4 }, { 157297, 10, -4 }, { 172696, 10, -4 }, { 118452, 10, -4 }, { 175021, 10, -4 }, { 72626, 10, -4 }, { 61502, 10, -4 }, { 58894, 10, -4 }, { 57227, 10, -4 }, { 100341, 10, -4 }, { 107622, 10, -4 }, { 144001, 10, -4 }, { 151283, 10, -4 }, { 190845, 10, -4 }, { 180556, 10, -4 }, { 198555, 10, -4 }, { 205505, 10, -4 }, { 69077, 10, -4 }, { 7154, 10, -3 }, { 180444, 10, -4 }, { 187725, 10, -4 }, { 135136, 10, -4 }, { 180443, 10, -4 }, { 65827, 10, -4 }, { 98898, 10, -4 }, { 178637, 10, -4 }, { 37391, 10, -4 }, { 174141, 10, -4 }, { 1984, 10, -2 }, { 12978, 10, -3 }, { 98898, 10, -4 }, { 208103, 10, -4 }, { 192666, 10, -4 }, { 78785, 10, -4 }, { 158888, 10, -4 }, { 25352, 10, -4 }, { 22351, 10, -3 }, { 107558, 10, -4 }, { 118297, 10, -4 }, { 209987, 10, -4 }, { 215356, 10, -4 }, { 2, 10, 0 }, { 27186, 10, -4 }, { 57911, 10, -4 }, { 46509, 10, -4 }, { 243771, 10, -4 }, { 240452, 10, -4 } }, y { { -1391, 10, -4 }, { -9481, 10, -4 }, { 18495, 10, -4 }, { -50212, 10, -4 }, { 15164, 10, -4 }, { -14822, 10, -4 }, { -2437, 10, -4 }, { -1989, 10, -3 }, { 10405, 10, -4 }, { -17572, 10, -4 }, { -346, 10, -4 }, { 3363, 10, -3 }, { 18254, 10, -4 }, { -1391, 10, -4 }, { 5882, 10, -4 }, { 1269, 10, -4 }, { 26585, 10, -4 }, { 46231, 10, -4 }, { 59018, 10, -4 }, { -4043, 10, -3 }, { -11336, 10, -4 }, { -3604, 10, -4 }, { 8554, 10, -4 }, { 24373, 10, -4 }, { -15359, 10, -4 }, { 12617, 10, -4 }, { 31042, 10, -4 }, { -755, 10, -4 }, { 9618, 10, -4 }, { 29758, 10, -4 }, { -59994, 10, -4 }, { -52291, 10, -4 }, { -48133, 10, -4 }, { 31042, 10, -4 }, { -15755, 10, -4 }, { -3254, 10, -4 }, { 46231, 10, -4 }, { 46042, 10, -4 }, { -15755, 10, -4 }, { 13219, 10, -4 }, { 4263, 10, -3 }, { 61042, 10, -4 }, { -30755, 10, -4 }, { 1682, 10, -3 }, { 55501, 10, -4 }, { 5654, 10, -4 }, { 1269, 10, -4 }, { 5654, 10, -4 }, { 15164, 10, -4 }, { -7391, 10, -4 }, { -81, 10, -3 }, { 21042, 10, -4 }, { -10755, 10, -4 }, { -16526, 10, -4 }, { -7866, 10, -4 }, { -23958, 10, -4 }, { -9945, 10, -4 }, { -2437, 10, -4 }, { -8436, 10, -4 }, { 3363, 10, -3 }, { 43141, 10, -4 }, { 49018, 10, -4 }, { 43141, 10, -4 }, { -33739, 10, -4 }, { 2554, 10, -3 }, { 36042, 10, -4 }, { -25755, 10, -4 }, { 36042, 10, -4 }, { -10755, 10, -4 }, { -6344, 10, -4 }, { 6528, 10, -4 }, { 46042, 10, -4 }, { 56012, 10, -4 }, { -30755, 10, -4 }, { 3954, 10, -3 }, { 347, 10, -4 }, { 51042, 10, -4 }, { -25755, 10, -4 }, { 10129, 10, -4 }, { 59102, 10, -4 }, { 52411, 10, -4 }, { 6624, 10, -4 }, { 1594, 10, -4 }, { 6624, 10, -4 }, { 21288, 10, -4 }, { -13179, 10, -4 }, { 5179, 10, -4 }, { 23857, 10, -4 }, { -16946, 10, -4 }, { -22314, 10, -4 }, { -3048, 10, -4 }, { -2786, 10, -3 }, { -3956, 10, -4 }, { -8396, 10, -4 }, { -5154, 10, -4 }, { -11154, 10, -4 }, { -14396, 10, -4 }, { 28106, 10, -4 }, { 38757, 10, -4 }, { 51833, 10, -4 }, { 38757, 10, -4 }, { -38997, 10, -4 }, { -31417, 10, -4 }, { 1958, 10, -3 }, { 22822, 10, -4 }, { 14106, 10, -4 }, { 11946, 10, -4 }, { 6285, 10, -4 }, { 32942, 10, -4 }, { -28855, 10, -4 }, { -12408, 10, -4 }, { 52295, 10, -4 }, { 62118, 10, -4 }, { -14981, 10, -4 }, { 49142, 10, -4 }, { 60161, 10, -4 }, { -36955, 10, -4 }, { 2562, 10, -4 }, { 30539, 10, -4 }, { -1569, 10, -4 }, { 65167, 10, -4 }, { 64142, 10, -4 }, { 64142, 10, -4 }, { -36955, 10, -4 }, { -27655, 10, -4 }, { 14904, 10, -4 }, { 22885, 10, -4 }, { -64142, 10, -4 }, { -47684, 10, -4 }, { 51353, 10, -4 }, { 61566, 10, -4 } }, style { annotation { 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 { 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 60, 61, 62, 63, 66, 67, 70, 72, 73, 74, 76, 80 }, aid2 { 66, 68, 67, 69, 70, 71, 73, 75, 68, 77, 69, 78, 71, 79, 75, 81, 7, 9, 58, 13, 59, 15, 34, 35, 10, 16, 64, 36, 65, 18, 19, 37, 72, 74, 76, 77, 80, 78, 79, 81 } } } } } }, 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 { 294, 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 29 }, { 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 14 }, { 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 '00000371F07FFE038000000000000000000000000001224489002040 81000000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 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-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyr imidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura n-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-h ydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrof uran-3-yl] 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-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-py rimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methox y-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-h ydroxy-2-oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl] 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-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrim idin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methox y-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-h ydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 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-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrim idin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methox y-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-h ydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azan yl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1 -yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-o xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosphonooxymethyl )oxolan-3-yl] 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-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-p yrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrof uran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methox y-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydro furan-3-yl] 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/C36H50N12O29P4/c37-17-1-5-45(33(54)41-17)29-22(50 )21(49)13(71-29)9-68-79(61,62)76-27-15(73-31(24(27)52)47-7-3-19(39)43-35(47)56 )11-70-81(65,66)77-28-16(74-32(25(28)53)48-8-4-20(40)44-36(48)57)12-69-80(63,6 4)75-26-14(10-67-78(58,59)60)72-30(23(26)51)46-6-2-18(38)42-34(46)55/h1-8,13-1 6,21-32,49-53H,9-12H2,(H,61,62)(H,63,64)(H,65,66)(H2,37,41,54)(H2,38,42,55)(H2 ,39,43,56)(H2,40,44,57)(H2,58,59,60)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QXBYJCRMAJMWDA-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 { -141, 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 "1238.1757116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H50N12O29P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1238.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(= NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC 8=O)N)COP(=O)(O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(= NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC 8=O)N)COP(=O)(O)O)O)O" }, { 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 { 607, 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 "1238.1757116" } }, count { heavy-atom 81, 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 } } }