PC-Compounds ::= { { id { id cid 16197465 }, 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, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299 }, element { s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, s, p, p, p, p, 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, 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, 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, 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, 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, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value -1 }, { aid 7, value -1 }, { aid 9, value -1 }, { aid 11, value -1 }, { aid 13, value -1 }, { aid 15, value -1 }, { aid 17, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 51, 52, 53, 54, 54, 55, 56, 56, 57, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 107, 108, 108, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 117, 118, 119, 120, 120, 120, 121, 122, 123, 123, 124, 124, 124, 125, 125, 126, 126, 126, 127, 128, 128, 128, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 138, 139, 139, 140, 140, 140, 141, 142, 142, 142, 143, 143, 144, 144, 144, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152, 153, 153, 160, 160, 162, 162, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 169, 169, 170, 170, 171, 171, 172, 172, 182, 182, 184, 184, 186, 186 }, aid2 { 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 36, 43, 37, 45, 38, 44, 39, 48, 40, 46, 41, 50, 42, 49, 47, 55, 52, 53, 103, 116, 104, 117, 105, 118, 106, 119, 108, 121, 109, 122, 123, 127, 125, 129, 98, 99, 100, 101, 102, 107, 120, 130, 131, 132, 133, 124, 134, 135, 136, 139, 141, 137, 138, 142, 145, 146, 143, 273, 147, 276, 154, 155, 156, 157, 158, 159, 161, 163, 177, 183, 116, 148, 154, 117, 149, 155, 118, 150, 156, 119, 151, 157, 121, 152, 158, 122, 153, 159, 127, 160, 161, 129, 162, 163, 141, 171, 177, 145, 182, 183, 154, 173, 155, 174, 156, 175, 157, 176, 158, 178, 159, 179, 161, 180, 163, 181, 177, 185, 173, 280, 281, 174, 282, 283, 175, 284, 285, 176, 286, 287, 178, 288, 289, 179, 290, 291, 180, 292, 293, 183, 187, 181, 294, 295, 185, 296, 297, 187, 298, 299, 103, 110, 188, 104, 111, 189, 105, 112, 190, 106, 113, 191, 108, 114, 192, 131, 193, 130, 194, 133, 195, 132, 196, 109, 115, 197, 135, 198, 134, 199, 116, 200, 201, 117, 202, 203, 118, 204, 205, 119, 206, 207, 121, 208, 209, 122, 210, 211, 212, 213, 214, 215, 123, 126, 216, 217, 218, 137, 219, 125, 128, 220, 136, 221, 127, 222, 223, 224, 129, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 139, 140, 244, 147, 245, 141, 246, 247, 248, 143, 146, 249, 144, 250, 145, 251, 252, 253, 254, 255, 256, 257, 164, 258, 165, 259, 166, 260, 167, 261, 168, 262, 169, 263, 170, 264, 172, 265, 173, 266, 174, 267, 175, 268, 176, 269, 178, 270, 179, 271, 180, 272, 184, 274, 181, 275, 186, 277, 185, 278, 187, 279 }, order { single, double, single, double, single, double, single, double, single, double, 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, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, 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, double, single, double, single, double, single, double, single, double, 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, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 98, above 36, top 103, bottom 110, below 188, parity any, type tetrahedral }, tetrahedral { center 99, above 37, top 104, bottom 111, below 189, parity any, type tetrahedral }, tetrahedral { center 100, above 38, top 105, bottom 112, below 190, parity any, type tetrahedral }, tetrahedral { center 101, above 39, top 106, bottom 113, below 191, parity any, type tetrahedral }, tetrahedral { center 102, above 40, top 108, bottom 114, below 192, parity any, type tetrahedral }, tetrahedral { center 103, above 28, top 98, bottom 131, below 193, parity any, type tetrahedral }, tetrahedral { center 104, above 29, top 99, bottom 130, below 194, parity any, type tetrahedral }, tetrahedral { center 105, above 30, top 100, bottom 133, below 195, parity any, type tetrahedral }, tetrahedral { center 106, above 31, top 101, bottom 132, below 196, parity any, type tetrahedral }, tetrahedral { center 107, above 41, top 109, bottom 115, below 197, parity any, type tetrahedral }, tetrahedral { center 108, above 32, top 102, bottom 135, below 198, parity any, type tetrahedral }, tetrahedral { center 109, above 33, top 107, bottom 134, below 199, parity any, type tetrahedral }, tetrahedral { center 116, above 28, top 68, bottom 110, below 212, parity any, type tetrahedral }, tetrahedral { center 117, above 29, top 69, bottom 111, below 213, parity any, type tetrahedral }, tetrahedral { center 118, above 30, top 70, bottom 112, below 214, parity any, type tetrahedral }, tetrahedral { center 119, above 31, top 71, bottom 113, below 215, parity any, type tetrahedral }, tetrahedral { center 120, above 42, top 123, bottom 126, below 216, parity any, type tetrahedral }, tetrahedral { center 121, above 32, top 72, bottom 114, below 217, parity any, type tetrahedral }, tetrahedral { center 122, above 33, top 73, bottom 115, below 218, parity any, type tetrahedral }, tetrahedral { center 123, above 34, top 120, bottom 137, below 219, parity any, type tetrahedral }, tetrahedral { center 124, above 47, top 125, bottom 128, below 220, parity any, type tetrahedral }, tetrahedral { center 125, above 35, top 124, bottom 136, below 221, parity any, type tetrahedral }, tetrahedral { center 127, above 34, top 74, bottom 126, below 224, parity any, type tetrahedral }, tetrahedral { center 129, above 35, top 75, bottom 128, below 227, parity any, type tetrahedral }, tetrahedral { center 138, above 53, top 139, bottom 140, below 244, parity any, type tetrahedral }, tetrahedral { center 139, above 51, top 138, bottom 147, below 245, parity any, type tetrahedral }, tetrahedral { center 141, above 51, top 76, bottom 140, below 248, parity any, type tetrahedral }, tetrahedral { center 142, above 54, top 143, bottom 146, below 249, parity any, type tetrahedral }, tetrahedral { center 143, above 56, top 142, bottom 144, below 250, parity any, type tetrahedral }, tetrahedral { center 145, above 54, top 77, bottom 144, below 253, 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, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299 }, conformers { { x { { 209297, 10, -4 }, { 193117, 10, -4 }, { 16665, 10, -3 }, { 168741, 10, -4 }, { 232741, 10, -4 }, { 234831, 10, -4 }, { 143207, 10, -4 }, { 127027, 10, -4 }, { 2894, 10, -2 }, { 27322, 10, -3 }, { 10056, 10, -3 }, { 102651, 10, -4 }, { 295809, 10, -4 }, { 290741, 10, -4 }, { 77117, 10, -4 }, { 60936, 10, -4 }, { 279732, 10, -4 }, { 298753, 10, -4 }, { 201207, 10, -4 }, { 167696, 10, -4 }, { 233786, 10, -4 }, { 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-65059, 10, -4 }, { -103052, 10, -4 }, { -112352, 10, -4 }, { 74195, 10, -4 }, { 74195, 10, -4 }, { 9464, 10, -4 }, { 1665, 10, -3 }, { -17602, 10, -4 }, { -26902, 10, -4 }, { 62949, 10, -4 }, { 61826, 10, -4 }, { 112352, 10, -4 }, { 112352, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 68, 68, 69, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 94, 94, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 127, 129, 138, 139, 141, 142, 143, 145, 148, 149, 150, 151, 152, 153, 160, 162, 164, 165, 166, 167, 168, 169, 170, 171, 172, 182, 184, 186 }, aid2 { 148, 154, 149, 155, 150, 156, 151, 157, 152, 158, 153, 159, 160, 161, 162, 163, 171, 177, 182, 183, 154, 173, 155, 174, 156, 175, 157, 176, 158, 178, 159, 179, 161, 180, 163, 181, 177, 185, 183, 187, 36, 37, 38, 39, 40, 131, 130, 133, 132, 41, 135, 134, 68, 69, 70, 71, 42, 72, 73, 137, 47, 136, 74, 75, 53, 147, 76, 146, 56, 77, 164, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 178, 179, 180, 184, 181, 186, 185, 187 } } } } } }, charge -9, 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 { 799, 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 58 }, { 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 12 }, { 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 56 }, { 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 '00000371F07FFE03F800000000000000000000000001224489122040 81020000000000000000001E00100820000814E18006010003400710A800226674008000010002 000800001800108110020080000E4000071602030000B030020000000000000000000000000000 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 "4-amino-1-[5-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4 -amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-a mino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-ami no-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino -2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl) tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-y l]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosp hinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethy l]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3 -yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-pho sphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymet hyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]-4-hydroxy-tetr ahydrofuran-2-yl]pyrimidin-2-one" }, { 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 "4-amino-1-[5-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4- amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amin o-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2- oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo- 1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolan yl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl ]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-su lfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethy l]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophos phinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxol anyl]oxy-sulfidophosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-2-pyrimidinone" }, { 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 "4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3- yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl ]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-su lfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethy l]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophos phinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan- 3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one" }, { 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 "4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4- amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amin o-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2- oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxop yrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3- yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl ]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-su lfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethy l]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophos phinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan- 3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one" }, { 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 "4-azanyl-1-[5-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-y l)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidany lidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5 -(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-py rimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azany l-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1 -yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxo lan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-p hosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl] oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidy l-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymeth yl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfan idyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one" }, { 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 "4-amino-1-[5-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-( 4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-methyl ol-tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3 -yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thio phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl ]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-y l]oxy-sulfido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thioph osphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]t etrahydrofuran-3-yl]oxy-sulfido-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydro furan-2-yl]pyrimidin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C90H121N30O40P9S18/c91-61-1-11-111(81(123)101-61) 71-21-41(122)52(143-71)32-133-161(170,171)153-43-23-73(113-13-3-63(93)103-83(1 13)125)145-54(43)34-135-163(174,175)155-45-25-75(115-15-5-65(95)105-85(115)127 )147-56(45)36-137-165(178,179)157-47-27-77(117-17-7-67(97)107-87(117)129)149-5 8(47)38-139-167(182,183)159-49-29-79(119-19-9-69(99)109-89(119)131)151-60(49)4 0-141-169(186,187)160-50-30-80(120-20-10-70(100)110-90(120)132)150-59(50)39-14 0-168(184,185)158-48-28-78(118-18-8-68(98)108-88(118)130)148-57(48)37-138-166( 180,181)156-46-26-76(116-16-6-66(96)106-86(116)128)146-55(46)35-136-164(176,17 7)154-44-24-74(114-14-4-64(94)104-84(114)126)144-53(44)33-134-162(172,173)152- 42-22-72(142-51(42)31-121)112-12-2-62(92)102-82(112)124/h1-20,41-60,71-80,121- 122H,21-40H2,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181 )(H,182,183)(H,184,185)(H,186,187)(H2,91,101,123)(H2,92,102,124)(H2,93,103,125 )(H2,94,104,126)(H2,95,105,127)(H2,96,106,128)(H2,97,107,129)(H2,98,108,130)(H 2,99,109,131)(H2,100,110,132)/p-9" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFYDNBWBBOVTTO-UHFFFAOYSA-E" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "3107.0263476" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C90H112N30O40P9S18-9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3110" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC 4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(O C9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1= O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC (=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(OC3CC(OC3COP(=S)(OC4CC(OC 4COP(=S)(OC5CC(OC5COP(=S)(OC6CC(OC6COP(=S)(OC7CC(OC7COP(=S)(OC8CC(OC8COP(=S)(O C9CC(OC9COP(=S)(OC1CC(OC1COP(=S)(OC1CC(OC1CO)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1= O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC (=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)[S-])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 { 118, 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 "3107.0263476" } }, count { heavy-atom 187, atom-chiral 30, atom-chiral-def 0, atom-chiral-undef 30, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }