PC-Compounds ::= { { id { id cid 16197466 }, 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 }, element { s, s, s, s, s, s, s, s, s, s, s, s, s, s, 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, 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 }, 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 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 40, 41, 42, 42, 43, 44, 44, 45, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 92, 93, 93, 94, 95, 96, 96, 96, 97, 97, 98, 98, 98, 99, 100, 100, 100, 101, 102, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 108, 109, 109, 110, 110, 110, 111, 112, 112, 112, 113, 113, 114, 114, 114, 115, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 126, 126, 127, 127, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 137, 137, 143, 143, 146, 146, 148, 148 }, aid2 { 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 28, 34, 29, 36, 30, 35, 31, 39, 32, 37, 33, 43, 40, 41, 82, 91, 83, 92, 84, 94, 85, 95, 93, 99, 97, 101, 78, 79, 80, 81, 89, 96, 102, 103, 104, 105, 109, 111, 106, 107, 108, 112, 115, 116, 113, 216, 117, 220, 122, 123, 124, 125, 128, 129, 136, 145, 91, 118, 122, 92, 119, 123, 94, 120, 124, 95, 121, 125, 99, 126, 128, 101, 127, 129, 111, 134, 136, 115, 143, 145, 122, 138, 123, 139, 124, 140, 125, 141, 128, 142, 129, 144, 136, 147, 138, 224, 225, 139, 226, 227, 140, 228, 229, 141, 230, 231, 145, 149, 142, 232, 233, 144, 234, 235, 147, 236, 237, 149, 238, 239, 82, 86, 150, 83, 87, 151, 84, 88, 152, 85, 90, 153, 103, 154, 102, 155, 105, 156, 104, 157, 91, 158, 159, 92, 160, 161, 94, 162, 163, 93, 98, 164, 95, 165, 166, 167, 168, 107, 169, 170, 171, 97, 100, 172, 106, 173, 99, 174, 175, 176, 101, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 109, 110, 192, 117, 193, 111, 194, 195, 196, 113, 116, 197, 114, 198, 115, 199, 200, 201, 202, 203, 204, 205, 130, 206, 131, 207, 132, 208, 133, 209, 135, 210, 137, 211, 138, 212, 139, 213, 140, 214, 141, 215, 146, 217, 142, 218, 144, 219, 148, 221, 147, 222, 149, 223 }, order { 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, 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, 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, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 78, above 28, top 82, bottom 86, below 150, parity any, type tetrahedral }, tetrahedral { center 79, above 29, top 83, bottom 87, below 151, parity any, type tetrahedral }, tetrahedral { center 80, above 30, top 84, bottom 88, below 152, parity any, type tetrahedral }, tetrahedral { center 81, above 31, top 85, bottom 90, below 153, parity any, type tetrahedral }, tetrahedral { center 82, above 22, top 78, bottom 103, below 154, parity any, type tetrahedral }, tetrahedral { center 83, above 23, top 79, bottom 102, below 155, parity any, type tetrahedral }, tetrahedral { center 84, above 24, top 80, bottom 105, below 156, parity any, type tetrahedral }, tetrahedral { center 85, above 25, top 81, bottom 104, below 157, parity any, type tetrahedral }, tetrahedral { center 89, above 32, top 93, bottom 98, below 164, parity any, type tetrahedral }, tetrahedral { center 91, above 22, top 54, bottom 86, below 167, parity any, type tetrahedral }, tetrahedral { center 92, above 23, top 55, bottom 87, below 168, parity any, type tetrahedral }, tetrahedral { center 93, above 26, top 89, bottom 107, below 169, parity any, type tetrahedral }, tetrahedral { center 94, above 24, top 56, bottom 88, below 170, parity any, type tetrahedral }, tetrahedral { center 95, above 25, top 57, bottom 90, below 171, parity any, type tetrahedral }, tetrahedral { center 96, above 33, top 97, bottom 100, below 172, parity any, type tetrahedral }, tetrahedral { center 97, above 27, top 96, bottom 106, below 173, parity any, type tetrahedral }, tetrahedral { center 99, above 26, top 58, bottom 98, below 176, parity any, type tetrahedral }, tetrahedral { center 101, above 27, top 59, bottom 100, below 179, parity any, type tetrahedral }, tetrahedral { center 108, above 41, top 109, bottom 110, below 192, parity any, type tetrahedral }, tetrahedral { center 109, above 38, top 108, bottom 117, below 193, parity any, type tetrahedral }, tetrahedral { center 111, above 38, top 60, bottom 110, below 196, parity any, type tetrahedral }, tetrahedral { center 112, above 42, top 113, bottom 116, below 197, parity any, type tetrahedral }, tetrahedral { center 113, above 44, top 112, bottom 114, below 198, parity any, type tetrahedral }, tetrahedral { center 115, above 42, top 61, bottom 114, below 201, 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 }, conformers { { x { { 209297, 10, -4 }, { 193117, 10, -4 }, { 16665, 10, -3 }, { 168741, 10, -4 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}, { 55116, 10, -4 }, { 16959, 10, -4 }, { 16959, 10, -4 }, { -36681, 10, -4 }, { -45981, 10, -4 }, { -83973, 10, -4 }, { -93273, 10, -4 }, { 93273, 10, -4 }, { 93273, 10, -4 }, { 35728, 10, -4 }, { 28543, 10, -4 }, { 1476, 10, -4 }, { -7824, 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, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 73, 73, 78, 79, 80, 81, 82, 83, 84, 85, 89, 91, 92, 93, 94, 95, 96, 97, 99, 101, 108, 109, 111, 112, 113, 115, 118, 119, 120, 121, 126, 127, 130, 131, 132, 133, 134, 135, 137, 143, 146, 148 }, aid2 { 118, 122, 119, 123, 120, 124, 121, 125, 126, 128, 127, 129, 134, 136, 143, 145, 122, 138, 123, 139, 124, 140, 125, 141, 128, 142, 129, 144, 136, 147, 145, 149, 28, 29, 30, 31, 103, 102, 105, 104, 32, 54, 55, 107, 56, 57, 33, 106, 58, 59, 41, 117, 60, 116, 44, 61, 130, 131, 132, 133, 135, 137, 138, 139, 140, 141, 146, 142, 144, 148, 147, 149 } } } } } }, charge -7, 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 { 611, 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 46 }, { 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 10 }, { 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 44 }, { 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-(hydroxymethy 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]tetrahydrofuran -3-yl]oxy-sulfido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-p hosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-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-(hydroxymethyl)-3-ox olanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinoth ioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]ox y-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxym ethyl]-3-oxolanyl]oxy-sulfidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfido phosphinothioyl]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-(hydroxymethyl)oxola n-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinoth ioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]ox y-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxym ethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfido phosphinothioyl]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-(hydroxymethyl)oxola n-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinoth ioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]ox y-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxym ethyl]oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfido phosphinothioyl]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-(hydroxymethy l)oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfani dyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxyme thyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulf anidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]ox ymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxola n-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-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]-4-hydroxy-tetrahydrofuran-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/C72H97N24O32P7S14/c73-49-1-9-89(65(99)81-49)57-17 -33(98)42(115-57)26-107-129(136,137)123-35-19-59(91-11-3-51(75)83-67(91)101)11 7-44(35)28-109-131(140,141)125-37-21-61(93-13-5-53(77)85-69(93)103)119-46(37)3 0-111-133(144,145)127-39-23-63(95-15-7-55(79)87-71(95)105)121-48(39)32-113-135 (148,149)128-40-24-64(96-16-8-56(80)88-72(96)106)120-47(40)31-112-134(146,147) 126-38-22-62(94-14-6-54(78)86-70(94)104)118-45(38)29-110-132(142,143)124-36-20 -60(92-12-4-52(76)84-68(92)102)116-43(36)27-108-130(138,139)122-34-18-58(114-4 1(34)25-97)90-10-2-50(74)82-66(90)100/h1-16,33-48,57-64,97-98H,17-32H2,(H,136, 137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H2,73,8 1,99)(H2,74,82,100)(H2,75,83,101)(H2,76,84,102)(H2,77,85,103)(H2,78,86,104)(H2 ,79,87,105)(H2,80,88,106)/p-7" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KTFVILQPXBMOJP-UHFFFAOYSA-G" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 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 "2467.0406272" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C72H90N24O32P7S14-7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2469.4" }, { 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(OC9CO)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(OC9CO)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 { 945, 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 "2467.0406272" } }, count { heavy-atom 149, atom-chiral 24, atom-chiral-def 0, atom-chiral-undef 24, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }