PC-Compounds ::= { { id { id cid 592 }, 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 }, element { s, p, p, p, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 7, 8, 9, 10, 12, 14, 15, 15, 17, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 37, 37, 38, 38, 39, 39, 41, 41, 41, 42, 42, 42, 43, 45, 45, 45, 46, 46, 46, 48, 48, 48, 49, 49, 50, 51, 51, 52, 52, 53, 53, 53 }, aid2 { 49, 50, 6, 9, 10, 13, 8, 11, 14, 16, 11, 12, 17, 18, 31, 32, 29, 30, 60, 33, 71, 72, 39, 74, 38, 75, 81, 44, 47, 50, 32, 34, 35, 35, 36, 34, 43, 40, 43, 40, 76, 77, 44, 45, 78, 47, 48, 84, 30, 31, 54, 32, 55, 33, 56, 57, 58, 59, 36, 61, 40, 38, 39, 41, 42, 44, 62, 63, 64, 65, 66, 67, 68, 69, 70, 73, 46, 79, 80, 47, 82, 83, 49, 85, 86, 87, 88, 51, 52, 89, 53, 90, 91, 92, 93 }, order { single, single, 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, double, 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, 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 54, parity any, type tetrahedral }, tetrahedral { center 30, above 7, top 29, bottom 32, below 55, parity any, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 56, parity any, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 57, parity any, type tetrahedral }, tetrahedral { center 38, above 15, top 37, bottom 44, below 62, parity any, type tetrahedral }, planar { left 51, ltop 50, lbottom 89, right 52, rtop 53, rbottom 90, parity any, 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 }, conformers { { x { { 214481, 10, -4 }, { 53548, 10, -4 }, { 84752, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 34026, 10, -4 }, { 76651, 10, -4 }, { 60252, 10, -4 }, { 46128, 10, -4 }, { 92852, 10, -4 }, { 111109, 10, -4 }, { 60968, 10, -4 }, { 90615, 10, -4 }, { 138494, 10, -4 }, { 78888, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 144538, 10, -4 }, { 178996, 10, -4 }, { 224638, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 154695, 10, -4 }, { 189152, 10, -4 }, { 49917, 10, -4 }, { 44026, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 67523, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 128337, 10, -4 }, { 137466, 10, -4 }, { 119209, 10, -4 }, { 2866, 10, -3 }, { 132421, 10, -4 }, { 124254, 10, -4 }, { 2, 10, 0 }, { 145566, 10, -4 }, { 162795, 10, -4 }, { 171923, 10, -4 }, { 180024, 10, -4 }, { 197252, 10, -4 }, { 206381, 10, -4 }, { 22361, 10, -3 }, { 23171, 10, -3 }, { 240838, 10, -4 }, { 248939, 10, -4 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 132444, 10, -4 }, { 122685, 10, -4 }, { 114757, 10, -4 }, { 13808, 10, -3 }, { 134952, 10, -4 }, { 126761, 10, -4 }, { 118595, 10, -4 }, { 121723, 10, -4 }, { 129914, 10, -4 }, { 58346, 10, -4 }, { 40228, 10, -4 }, { 14631, 10, -4 }, { 88084, 10, -4 }, { 144154, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 155332, 10, -4 }, { 166271, 10, -4 }, { 158342, 10, -4 }, { 102428, 10, -4 }, { 168447, 10, -4 }, { 176376, 10, -4 }, { 189789, 10, -4 }, { 200728, 10, -4 }, { 1928, 10, -2 }, { 202905, 10, -4 }, { 210833, 10, -4 }, { 231072, 10, -4 }, { 241476, 10, -4 }, { 252574, 10, -4 }, { 253961, 10, -4 }, { 245303, 10, -4 } }, y { { 26208, 10, -4 }, { 30224, 10, -4 }, { 17827, 10, -4 }, { 19607, 10, -4 }, { 182, 10, -4 }, { 22805, 10, -4 }, { 5226, 10, -4 }, { 11963, 10, -4 }, { 37644, 10, -4 }, { 36929, 10, -4 }, { 2369, 10, -3 }, { 15524, 10, -4 }, { 2352, 10, -3 }, { 9726, 10, -4 }, { 3275, 10, -4 }, { 25927, 10, -4 }, { 28736, 10, -4 }, { 10479, 10, -4 }, { 29032, 10, -4 }, { 32594, 10, -4 }, { 12178, 10, -4 }, { -12397, 10, -4 }, { -28492, 10, -4 }, { -10444, 10, -4 }, { -25444, 10, -4 }, { -40444, 10, -4 }, { 15002, 10, -4 }, { 18564, 10, -4 }, { 13289, 10, -4 }, { 5209, 10, -4 }, { 10182, 10, -4 }, { -2892, 10, -4 }, { 16046, 10, -4 }, { -15444, 10, -4 }, { -20444, 10, -4 }, { -25444, 10, -4 }, { 17305, 10, -4 }, { 13222, 10, -4 }, { 21388, 10, -4 }, { -30444, 10, -4 }, { 26433, 10, -4 }, { 8176, 10, -4 }, { -15444, 10, -4 }, { 19085, 10, -4 }, { 20866, 10, -4 }, { 16783, 10, -4 }, { 22647, 10, -4 }, { 24428, 10, -4 }, { 20344, 10, -4 }, { 22125, 10, -4 }, { 27989, 10, -4 }, { 23906, 10, -4 }, { 2977, 10, -3 }, { 17665, 10, -4 }, { 10738, 10, -4 }, { 7358, 10, -4 }, { -7283, 10, -4 }, { 2118, 10, -3 }, { 2036, 10, -3 }, { 10601, 10, -4 }, { -20444, 10, -4 }, { 9586, 10, -4 }, { 26522, 10, -4 }, { 25702, 10, -4 }, { 23902, 10, -4 }, { 32093, 10, -4 }, { 28965, 10, -4 }, { 10708, 10, -4 }, { 2517, 10, -4 }, { 5645, 10, -4 }, { 43544, 10, -4 }, { 35023, 10, -4 }, { -12344, 10, -4 }, { 4067, 10, -4 }, { 743, 10, -4 }, { -43544, 10, -4 }, { -43544, 10, -4 }, { 8835, 10, -4 }, { 26, 10, -1 }, { 25181, 10, -4 }, { 33758, 10, -4 }, { 11649, 10, -4 }, { 12468, 10, -4 }, { 12396, 10, -4 }, { 29562, 10, -4 }, { 28742, 10, -4 }, { 1521, 10, -3 }, { 1603, 10, -3 }, { 34156, 10, -4 }, { 17738, 10, -4 }, { 24747, 10, -4 }, { 33405, 10, -4 }, { 34792, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, crossed }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 38, 51 }, aid2 { 34, 35, 35, 36, 34, 43, 40, 43, 6, 7, 33, 22, 36, 40, 15, 52 } } } } } }, 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 { 146, 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 22 }, { 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 9 }, { 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 21 }, { 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 '00000371F07BBE034000000000000000000000000001624000002C00 0000000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8412773748280802D1110 B00958A168545083581A40C9401E44080F1602F301A0F230020900000000000000000000000000 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 "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphono oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy -2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] but-2-enethioate" }, { 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 "2-butenethioic acid S-[2-[[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]met hoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxob utyl]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 "2021.10.14" }, value sval "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-ph osphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hy droxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] but-2-enethioate" }, { 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 "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphono oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3 ,3-dimethylbutanoyl]amino]propanoylamino]ethyl] but-2-enethioate" }, { 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 "S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphon ooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-d imethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] but-2-enethioate" }, { 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 "but-2-enethioic acid S-[2-[3-[[4-[[(5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl)me thoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-but anoyl]amino]propanoylamino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-2 8-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18( 35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-1 1H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KFWWCMJSYSSPSK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -48, 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 "835.14142500" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H40N7O17P3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1 C(C(C(O1)N2C=NC3=C(N=CN=C32)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 "2021.10.14" }, value sval "CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1 C(C(C(O1)N2C=NC3=C(N=CN=C32)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 "2021.10.14" }, value fval { 389, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "835.14142500" } }, count { heavy-atom 53, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }