PC-Compounds ::= { { id { id cid 16201441 }, 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 }, element { 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, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43, 44, 45, 46, 47, 48, 57, 58, 59, 60, 61, 62, 63, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 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, 94, 95, 95, 95, 96, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 145, 145, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152 }, aid2 { 17, 25, 41, 49, 18, 26, 42, 50, 19, 27, 43, 51, 20, 28, 44, 52, 21, 29, 45, 53, 22, 30, 46, 54, 23, 31, 47, 55, 24, 32, 48, 56, 97, 113, 98, 114, 99, 115, 100, 116, 101, 117, 102, 118, 103, 119, 104, 120, 89, 90, 91, 92, 93, 94, 95, 96, 121, 128, 122, 126, 123, 124, 127, 125, 105, 209, 106, 210, 107, 211, 108, 212, 109, 213, 110, 214, 111, 215, 112, 216, 225, 226, 227, 228, 229, 230, 231, 232, 137, 138, 139, 140, 141, 142, 143, 144, 113, 129, 137, 114, 130, 138, 115, 131, 139, 116, 132, 140, 117, 133, 141, 118, 134, 142, 119, 135, 143, 120, 136, 144, 137, 153, 138, 154, 139, 155, 140, 156, 141, 157, 142, 158, 143, 159, 144, 160, 153, 241, 242, 154, 243, 244, 155, 245, 246, 156, 247, 248, 157, 249, 250, 158, 251, 252, 159, 253, 254, 160, 255, 256, 97, 105, 161, 99, 107, 162, 98, 106, 163, 101, 109, 164, 100, 108, 165, 103, 111, 166, 102, 110, 167, 104, 112, 168, 128, 169, 121, 170, 126, 171, 122, 172, 124, 173, 123, 174, 125, 175, 127, 176, 113, 177, 114, 178, 115, 179, 116, 180, 117, 181, 118, 182, 119, 183, 120, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 203, 204, 199, 200, 205, 206, 201, 202, 207, 208, 145, 217, 146, 218, 147, 219, 148, 220, 149, 221, 150, 222, 151, 223, 152, 224, 153, 233, 154, 234, 155, 235, 156, 236, 157, 237, 158, 238, 159, 239, 160, 240 }, order { single, single, single, double, single, single, single, double, single, single, single, double, 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, 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, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 89, above 17, top 105, bottom 97, below 161, parity counterclockwise, type tetrahedral }, tetrahedral { center 90, above 18, top 107, bottom 99, below 162, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 19, top 106, bottom 98, below 163, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 20, top 109, bottom 101, below 164, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 21, top 108, bottom 100, below 165, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 22, top 111, bottom 103, below 166, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 23, top 110, bottom 102, below 167, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 24, top 112, bottom 104, below 168, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 9, top 89, bottom 128, below 169, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 10, top 91, bottom 121, below 170, parity clockwise, type tetrahedral }, tetrahedral { center 99, above 11, top 90, bottom 126, below 171, parity clockwise, type tetrahedral }, tetrahedral { center 100, above 12, top 93, bottom 122, below 172, parity clockwise, type tetrahedral }, tetrahedral { center 101, above 13, top 92, bottom 124, below 173, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 14, top 95, bottom 123, below 174, parity clockwise, type tetrahedral }, tetrahedral { center 103, above 15, top 94, bottom 125, below 175, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 16, top 96, bottom 127, below 176, parity clockwise, type tetrahedral }, tetrahedral { center 105, above 33, top 113, bottom 89, below 177, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 34, top 114, bottom 91, below 178, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 35, top 115, bottom 90, below 179, parity counterclockwise, type tetrahedral }, tetrahedral { center 108, above 36, top 116, bottom 93, below 180, parity counterclockwise, type tetrahedral }, tetrahedral { center 109, above 37, top 117, bottom 92, below 181, parity counterclockwise, type tetrahedral }, tetrahedral { center 110, above 38, top 118, bottom 95, below 182, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 39, top 119, bottom 94, below 183, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 40, top 120, bottom 96, below 184, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 9, top 65, bottom 105, below 185, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 10, top 66, bottom 106, below 186, parity clockwise, type tetrahedral }, tetrahedral { center 115, above 11, top 67, bottom 107, below 187, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 12, top 68, bottom 108, below 188, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 13, top 69, bottom 109, below 189, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 14, top 70, bottom 110, below 190, parity clockwise, type tetrahedral }, tetrahedral { center 119, above 15, top 71, bottom 111, below 191, parity clockwise, type tetrahedral }, tetrahedral { center 120, above 16, top 72, bottom 112, below 192, 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, 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 }, conformers { { x { { 21935, 10, -3 }, { 226987, 10, -4 }, { 17293, 10, -3 }, { 191368, 10, -4 }, { 114919, 10, -4 }, { 133357, 10, -4 }, { 79299, 10, -4 }, { 86936, 10, -4 }, { 238813, 10, -4 }, { 207473, 10, -4 }, { 219969, 10, -4 }, { 144307, 10, -4 }, { 161979, 10, -4 }, { 86318, 10, -4 }, { 98813, 10, -4 }, { 67473, 10, -4 }, { 223773, 10, -4 }, { 223773, 10, -4 }, { 182399, 10, -4 }, { 182399, 10, -4 }, { 123887, 10, -4 }, { 123887, 10, -4 }, { 82514, 10, -4 }, { 82514, 10, -4 }, { 213794, 10, -4 }, { 228938, 10, -4 }, { 163122, 10, -4 }, { 199682, 10, -4 }, { 106604, 10, -4 }, { 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-102846, 10, -4 }, { 52014, 10, -4 }, { -93432, 10, -4 }, { -29287, 10, -4 }, { 123, 10, -2 }, { 8381, 10, -3 }, { -66415, 10, -4 }, { 106225, 10, -4 }, { -106225, 10, -4 }, { 66415, 10, -4 }, { -8381, 10, -3 }, { -123, 10, -2 }, { 31238, 10, -4 }, { 101747, 10, -4 }, { -5757, 10, -3 }, { 112654, 10, -4 }, { -112654, 10, -4 }, { 5757, 10, -3 }, { -101747, 10, -4 }, { -31238, 10, -4 }, { 2372, 10, -3 }, { 101093, 10, -4 }, { -67548, 10, -4 }, { 119247, 10, -4 }, { -119247, 10, -4 }, { 67548, 10, -4 }, { -101093, 10, -4 }, { -2372, 10, -3 }, { 17586, 10, -4 }, { -33974, 10, -4 }, { 58846, 10, -4 }, { -65634, 10, -4 }, { 65634, 10, -4 }, { -58846, 10, -4 }, { 33974, 10, -4 }, { -17586, 10, -4 }, { 8869, 10, -4 }, { 53908, 10, -4 }, { -41365, 10, -4 }, { 81654, 10, -4 }, { -67368, 10, -4 }, { 55037, 10, -4 }, { -6044, 10, -3 }, { -3821, 10, -4 }, { 2676, 10, -3 }, { 81394, 10, -4 }, { -43551, 10, -4 }, { 77382, 10, -4 }, { -77382, 10, -4 }, { 34864, 10, -4 }, { -81394, 10, -4 }, { -2676, 10, -3 }, { 13, 10, -1 }, { 8156, 10, -3 }, { -47854, 10, -4 }, { 93664, 10, -4 }, { -93664, 10, -4 }, { 57038, 10, -4 }, { -75423, 10, -4 }, { -13, 10, -1 }, { 55531, 10, -4 }, { 49674, 10, -4 }, { 70249, 10, -4 }, { 81749, 10, -4 }, { 49674, 10, -4 }, { 6008, 10, -3 }, { -49674, 10, -4 }, { -55531, 10, -4 }, { -0, 10, 0 }, { 3216, 10, -4 }, { -70249, 10, -4 }, { -81749, 10, -4 }, { -49674, 10, -4 }, { -6008, 10, -3 }, { -3216, 10, -4 }, { 0, 10, 0 }, { 36987, 10, -4 }, { 89386, 10, -4 }, { -37078, 10, -4 }, { 89423, 10, -4 }, { -89423, 10, -4 }, { 37078, 10, -4 }, { -89386, 10, -4 }, { -36987, 10, -4 }, { 33949, 10, -4 }, { 93838, 10, -4 }, { -45827, 10, -4 }, { 98758, 10, -4 }, { -98758, 10, -4 }, { 45827, 10, -4 }, { -93838, 10, -4 }, { -33949, 10, -4 }, { 51284, 10, -4 }, { -14417, 10, -4 }, { 86944, 10, -4 }, { -71673, 10, -4 }, { 71673, 10, -4 }, { -86944, 10, -4 }, { 14417, 10, -4 }, { -51284, 10, -4 }, { 37109, 10, -4 }, { 107308, 10, -4 }, { -54827, 10, -4 }, { 114647, 10, -4 }, { -114647, 10, -4 }, { 54827, 10, -4 }, { -107308, 10, -4 }, { -37109, 10, -4 }, { 31542, 10, -4 }, { 21009, 10, -4 }, { 114968, 10, -4 }, { 109002, 10, -4 }, { -70362, 10, -4 }, { -79291, 10, -4 }, { 133143, 10, -4 }, { 131048, 10, -4 }, { -131048, 10, -4 }, { -133143, 10, -4 }, { 79291, 10, -4 }, { 70362, 10, -4 }, { -114968, 10, -4 }, { -109002, 10, -4 }, { -21009, 10, -4 }, { -31542, 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-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 65, 65, 66, 66, 67, 67, 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, 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, 129, 130, 131, 132, 133, 134, 135, 136, 145, 146, 147, 148, 149, 150, 151, 152 }, aid2 { 129, 137, 130, 138, 131, 139, 132, 140, 133, 141, 134, 142, 135, 143, 136, 144, 137, 153, 138, 154, 139, 155, 140, 156, 141, 157, 142, 158, 143, 159, 144, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 33, 34, 35, 36, 37, 38, 39, 40, 65, 66, 67, 68, 69, 70, 71, 72, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 555, 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 "2021.10.14" }, value ival 56 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 24 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371F07FFE038000000000000000000000000001224489122040 81020000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28 S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R) -17,26,35,44,53,62,71-heptakis(4-amino-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,3 0,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2, 4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaox a-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambd a5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64 ]doheptacontan-8-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 "2021.10.14" }, value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28 S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R) -17,26,35,44,53,62,71-heptakis(4-amino-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30 ,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,4 ,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa -3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambda 5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64] doheptacontan-8-yl]-2-pyrimidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[(1S,6R,8R,9R,10S ,15R,17R,18R,19S,24R,26R,27R< /I>,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R)-17,26,35, 44,53,62,71-heptakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45, 48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,4,7,11,13,1 6,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa-3λ 5,12λ5,21λ5,30λ5,39λ5,48λ5,57λ5,66&la mbda;5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64]doheptacontan-8-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28 S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R) -17,26,35,44,53,62,71-heptakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30 ,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,4 ,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa -3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambda 5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64] doheptacontan-8-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-azanyl-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,2 8S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R )-17,26,35,44,53,62,71-heptakis(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,9,1 2,18,21,27,30,36,39,45,48,54,57,63,66,72-hexadecakis(oxidanyl)-3,12,21,30,39,4 8,57,66-octakis(oxidanylidene)-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49 ,52,56,58,61,65,67,70-tetracosaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39la mbda5,48lambda5,57lambda5,66lambda5-octaphosphanonacyclo[67.3.0.06,10.015,19.0 24,28.033,37.042,46.051,55.060,64]doheptacontan-8-yl]pyrimidin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28 S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R) -17,26,35,44,53,62,71-heptakis(4-amino-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27, 30,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaketo- 2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosa oxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lam bda5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060, 64]doheptacontan-8-yl]pyrimidin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C72H96N24O56P8/c73-33-1-9-89(65(105)81-33)57-41(9 7)49-25(137-57)17-129-154(115,116)146-50-27(139-58(42(50)98)90-10-2-34(74)82-6 6(90)106)19-131-156(119,120)148-52-29(141-60(44(52)100)92-12-4-36(76)84-68(92) 108)21-133-158(123,124)150-54-31(143-62(46(54)102)94-14-6-38(78)86-70(94)110)2 3-135-160(127,128)152-56-32(144-64(48(56)104)96-16-8-40(80)88-72(96)112)24-136 -159(125,126)151-55-30(142-63(47(55)103)95-15-7-39(79)87-71(95)111)22-134-157( 121,122)149-53-28(140-61(45(53)101)93-13-5-37(77)85-69(93)109)20-132-155(117,1 18)147-51-26(18-130-153(113,114)145-49)138-59(43(51)99)91-11-3-35(75)83-67(91) 107/h1-16,25-32,41-64,97-104H,17-24H2,(H,113,114)(H,115,116)(H,117,118)(H,119, 120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,73,81,105)(H2,74,82,106)(H 2,75,83,107)(H2,76,84,108)(H2,77,85,109)(H2,78,86,110)(H2,79,87,111)(H2,80,88, 112)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-, 51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RKYOMBJCDPFLBC-ZQSSUWIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -262, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2440.3302938" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C72H96N24O56P8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2441.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(OCC4C(C(C(O4)N5C=CC( =NC5=O)N)O)OP(=O)(OCC6C(C(C(O6)N7C=CC(=NC7=O)N)O)OP(=O)(OCC8C(C(C(O8)N9C=CC(=N C9=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2 =O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O )N)O)OP(=O)(O1)O)O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(OC [C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(OC[C@@H]6[C@H]([C@H]([C@ @H](O6)N7C=CC(=NC7=O)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=CC(=NC9=O)N )O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@ H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C =CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)( O1)O)O)O)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 "2021.10.14" }, value fval { 115, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2440.3302938" } }, count { heavy-atom 160, atom-chiral 32, atom-chiral-def 32, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }