PC-Compounds ::= { { id { id cid 23724725 }, 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 }, element { s, p, p, p, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 15, 16, 17, 19, 19, 20, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44, 44, 45, 45, 45, 46, 47, 47, 48, 49, 50, 50, 50, 52, 52, 52, 52, 54, 54, 55, 55, 56, 56, 56, 57, 58, 58, 58, 59, 59, 59, 61, 61, 61, 62, 62, 63, 63, 63, 64, 64, 64 }, aid2 { 51, 61, 6, 11, 12, 14, 9, 13, 16, 18, 13, 15, 20, 21, 40, 41, 38, 35, 39, 85, 44, 42, 96, 97, 55, 105, 51, 54, 110, 116, 60, 65, 41, 46, 48, 48, 49, 46, 57, 53, 57, 53, 106, 107, 60, 63, 111, 62, 65, 119, 32, 33, 36, 66, 35, 37, 67, 34, 68, 69, 35, 70, 71, 42, 72, 73, 43, 74, 75, 39, 40, 76, 41, 77, 44, 78, 79, 45, 47, 82, 80, 81, 51, 83, 84, 49, 50, 87, 86, 53, 56, 88, 89, 54, 55, 58, 59, 60, 90, 91, 92, 93, 94, 95, 98, 99, 100, 101, 102, 103, 104, 62, 108, 109, 112, 113, 64, 114, 115, 65, 117, 118 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 32, top 36, bottom 33, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 31, top 35, bottom 37, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 6, top 39, bottom 40, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 8, top 41, bottom 38, below 77, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 5, top 38, bottom 44, below 78, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 24, bottom 39, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 54, above 19, top 52, bottom 60, below 90, parity any, type tetrahedral }, planar { left 43, ltop 37, lbottom 82, right 47, rtop 50, rbottom 87, parity same, type planar } }, 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 }, conformers { { x { { 214481, 10, -4 }, { 53548, 10, -4 }, { 84752, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 283941, 10, -4 }, { 34026, 10, -4 }, { 76651, 10, -4 }, { 241866, 10, -4 }, { 60252, 10, -4 }, { 46128, 10, -4 }, { 92852, 10, -4 }, { 60968, 10, -4 }, { 111109, 10, -4 }, { 90615, 10, -4 }, { 224638, 10, -4 }, { 78888, 10, -4 }, { 138494, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 144538, 10, -4 }, { 178996, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 154695, 10, -4 }, { 189152, 10, -4 }, { 258067, 10, -4 }, { 266736, 10, -4 }, { 260129, 10, -4 }, { 270073, 10, -4 }, { 274156, 10, -4 }, { 248939, 10, -4 }, { 267798, 10, -4 }, { 49917, 10, -4 }, { 44026, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 240838, 10, -4 }, { 276941, 10, -4 }, { 67523, 10, -4 }, { 23171, 10, -3 }, { 3732, 10, -3 }, { 278003, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 269923, 10, -4 }, { 22361, 10, -3 }, { 128337, 10, -4 }, { 2866, 10, -3 }, { 137466, 10, -4 }, { 119209, 10, -4 }, { 270986, 10, -4 }, { 2, 10, 0 }, { 132421, 10, -4 }, { 124254, 10, -4 }, { 145566, 10, -4 }, { 206381, 10, -4 }, { 197252, 10, -4 }, { 162795, 10, -4 }, { 171923, 10, -4 }, { 180024, 10, -4 }, { 253242, 10, -4 }, { 272528, 10, -4 }, { 253962, 10, -4 }, { 260118, 10, -4 }, { 268773, 10, -4 }, { 275966, 10, -4 }, { 252414, 10, -4 }, { 244486, 10, -4 }, { 266309, 10, -4 }, { 261613, 10, -4 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 28195, 10, -3 }, { 235186, 10, -4 }, { 227257, 10, -4 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 283672, 10, -4 }, { 263967, 10, -4 }, { 267196, 10, -4 }, { 132444, 10, -4 }, { 122685, 10, -4 }, { 114757, 10, -4 }, { 277151, 10, -4 }, { 271645, 10, -4 }, { 264821, 10, -4 }, { 58346, 10, -4 }, { 40228, 10, -4 }, { 14631, 10, -4 }, { 13808, 10, -3 }, { 134952, 10, -4 }, { 126761, 10, -4 }, { 118595, 10, -4 }, { 121723, 10, -4 }, { 129914, 10, -4 }, { 88084, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 202905, 10, -4 }, { 210833, 10, -4 }, { 144154, 10, -4 }, { 155332, 10, -4 }, { 200728, 10, -4 }, { 1928, 10, -2 }, { 166271, 10, -4 }, { 158342, 10, -4 }, { 102428, 10, -4 }, { 168447, 10, -4 }, { 176376, 10, -4 }, { 189789, 10, -4 } }, y { { 12758, 10, -4 }, { 16774, 10, -4 }, { 4376, 10, -4 }, { 6157, 10, -4 }, { -13268, 10, -4 }, { 9354, 10, -4 }, { 12579, 10, -4 }, { -8224, 10, -4 }, { -1488, 10, -4 }, { 508, 10, -4 }, { 24194, 10, -4 }, { 23478, 10, -4 }, { 1024, 10, -3 }, { 1007, 10, -3 }, { 2074, 10, -4 }, { -3724, 10, -4 }, { -1272, 10, -4 }, { 12476, 10, -4 }, { -10176, 10, -4 }, { 15285, 10, -4 }, { -2972, 10, -4 }, { 15582, 10, -4 }, { 19143, 10, -4 }, { -25847, 10, -4 }, { -41942, 10, -4 }, { -23894, 10, -4 }, { -38894, 10, -4 }, { -53894, 10, -4 }, { 1552, 10, -4 }, { 5113, 10, -4 }, { 12236, 10, -4 }, { 17221, 10, -4 }, { 2451, 10, -4 }, { 1388, 10, -4 }, { 10517, 10, -4 }, { 16319, 10, -4 }, { 27164, 10, -4 }, { -162, 10, -4 }, { -8242, 10, -4 }, { -3268, 10, -4 }, { -16342, 10, -4 }, { 10455, 10, -4 }, { 31216, 10, -4 }, { 2596, 10, -4 }, { 14538, 10, -4 }, { -28894, 10, -4 }, { 41159, 10, -4 }, { -33894, 10, -4 }, { -38894, 10, -4 }, { 47051, 10, -4 }, { 8675, 10, -4 }, { 3854, 10, -4 }, { -43894, 10, -4 }, { -229, 10, -4 }, { 7938, 10, -4 }, { 56994, 10, -4 }, { -28894, 10, -4 }, { 12983, 10, -4 }, { -5274, 10, -4 }, { 5635, 10, -4 }, { 6894, 10, -4 }, { 10977, 10, -4 }, { 7416, 10, -4 }, { 3333, 10, -4 }, { 9196, 10, -4 }, { 8342, 10, -4 }, { 19433, 10, -4 }, { 1813, 10, -4 }, { -3749, 10, -4 }, { -4674, 10, -4 }, { -538, 10, -4 }, { 21453, 10, -4 }, { 20634, 10, -4 }, { 33183, 10, -4 }, { 26743, 10, -4 }, { 4215, 10, -4 }, { -2713, 10, -4 }, { -6093, 10, -4 }, { -20734, 10, -4 }, { 773, 10, -3 }, { 691, 10, -3 }, { 27563, 10, -4 }, { 19672, 10, -4 }, { 18853, 10, -4 }, { -285, 10, -3 }, { -33894, 10, -4 }, { 43671, 10, -4 }, { 4877, 10, -3 }, { 41483, 10, -4 }, { -3864, 10, -4 }, { 13072, 10, -4 }, { 12252, 10, -4 }, { 56336, 10, -4 }, { 63159, 10, -4 }, { 57653, 10, -4 }, { 30094, 10, -4 }, { 21572, 10, -4 }, { -25794, 10, -4 }, { 10451, 10, -4 }, { 18642, 10, -4 }, { 15514, 10, -4 }, { -2742, 10, -4 }, { -10934, 10, -4 }, { -7806, 10, -4 }, { -9384, 10, -4 }, { -56994, 10, -4 }, { -56994, 10, -4 }, { 176, 10, -3 }, { 2579, 10, -4 }, { -12707, 10, -4 }, { -4615, 10, -4 }, { 16111, 10, -4 }, { 15292, 10, -4 }, { 1255, 10, -3 }, { 1173, 10, -3 }, { 20308, 10, -4 }, { -1801, 10, -4 }, { -982, 10, -4 }, { -1054, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wavy }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 38, 39, 40, 41, 46, 49, 54 }, aid2 { 46, 48, 48, 49, 46, 57, 53, 57, 36, 37, 6, 8, 44, 24, 49, 53, 19 } } } } } }, 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 { 186, 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 24 }, { 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 9 }, { 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 27 }, { 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 '00000371F07FBE034000000000000000000000000001E24400002C00 0000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110 B00958A168541883581A68C9401E44080F9602FB0023FABAC2AF80000000000000000000000000 000000000008000000'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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro xy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy- phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate" }, { 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 "3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]buta nethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy- 2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-d imethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester" }, { 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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R )-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydrox yphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]pro panoylamino]ethyl] 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]bu tanethioate" }, { 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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydro xy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]o xy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate" }, { 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 "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxida nyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosph oryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidene-4-[(1R,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]but anethioate" }, { 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 "3-keto-4-[(1R,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]bu tanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydr ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3, 3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-2 1(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61- 63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40- 32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H, 53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QGJLCXXJEFRWHP-ZRHHFSRKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1001.24080468" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H54N7O19P3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1001.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC=CCC1C(CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP (=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=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 "CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C( C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N) O)OP(=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 { 423, 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 "1001.24080468" } }, count { heavy-atom 65, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }