PC-Compound ::= { id { id cid 56928138 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 13, 14, 16, 16, 17, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 38, 39, 39, 39, 39, 40, 40, 42, 42, 43, 43, 43, 44, 44, 44, 45, 47, 47, 47, 48, 48, 48, 50, 50, 50, 51, 51, 52, 53, 53, 53, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 58, 59 }, aid2 { 51, 52, 6, 9, 10, 12, 8, 11, 14, 15, 11, 13, 17, 18, 33, 34, 31, 32, 66, 35, 77, 78, 42, 80, 40, 83, 87, 46, 49, 52, 54, 59, 34, 36, 37, 37, 38, 36, 45, 41, 45, 41, 81, 82, 46, 47, 84, 49, 50, 90, 32, 33, 60, 34, 61, 35, 62, 63, 64, 65, 38, 67, 41, 40, 42, 43, 44, 46, 68, 69, 70, 71, 75, 76, 72, 73, 74, 79, 48, 85, 86, 49, 88, 89, 51, 91, 92, 93, 94, 53, 54, 95, 96, 55, 56, 97, 98, 57, 99, 58, 100, 59, 101, 102, 103 }, 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, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 6, top 32, bottom 33, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 7, top 34, bottom 31, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 31, bottom 35, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 24, bottom 32, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 16, top 46, bottom 39, below 68, parity counterclockwise, type tetrahedral }, planar { left 56, ltop 55, lbottom 99, right 57, rtop 58, rbottom 100, 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 }, 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 }, { 60968, 10, -4 }, { 111109, 10, -4 }, { 90615, 10, -4 }, { 78888, 10, -4 }, { 138494, 10, -4 }, { 106063, 10, -4 }, { 97897, 10, -4 }, { 144538, 10, -4 }, { 178996, 10, -4 }, { 224638, 10, -4 }, { 241866, 10, -4 }, { 272211, 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 }, { 2866, 10, -3 }, { 119209, 10, -4 }, { 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 }, { 258067, 10, -4 }, { 266167, 10, -4 }, { 265139, 10, -4 }, { 27324, 10, -3 }, { 54309, 10, -4 }, { 41201, 10, -4 }, { 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 }, { 118595, 10, -4 }, { 121723, 10, -4 }, { 129914, 10, -4 }, { 134952, 10, -4 }, { 126761, 10, -4 }, { 58346, 10, -4 }, { 40228, 10, -4 }, { 14631, 10, -4 }, { 88084, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 144154, 10, -4 }, { 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 }, { 235186, 10, -4 }, { 227257, 10, -4 }, { 252414, 10, -4 }, { 244486, 10, -4 }, { 258704, 10, -4 }, { 271827, 10, -4 }, { 262431, 10, -4 }, { 259176, 10, -4 }, { 278899, 10, -4 } }, y { { 19326, 10, -4 }, { 23342, 10, -4 }, { 10945, 10, -4 }, { 12725, 10, -4 }, { -67, 10, -2 }, { 15923, 10, -4 }, { -1656, 10, -4 }, { 5081, 10, -4 }, { 30762, 10, -4 }, { 30047, 10, -4 }, { 16808, 10, -4 }, { 16638, 10, -4 }, { 8642, 10, -4 }, { 2844, 10, -4 }, { 19045, 10, -4 }, { -3607, 10, -4 }, { 21854, 10, -4 }, { 3597, 10, -4 }, { 22151, 10, -4 }, { 25712, 10, -4 }, { 5296, 10, -4 }, { 7077, 10, -4 }, { 50426, 10, -4 }, { -19279, 10, -4 }, { -35373, 10, -4 }, { -17326, 10, -4 }, { -32326, 10, -4 }, { -47326, 10, -4 }, { 812, 10, -3 }, { 11682, 10, -4 }, { 6407, 10, -4 }, { -1673, 10, -4 }, { 33, 10, -2 }, { -9774, 10, -4 }, { 9164, 10, -4 }, { -22326, 10, -4 }, { -27326, 10, -4 }, { -32326, 10, -4 }, { 10423, 10, -4 }, { 634, 10, -3 }, { -37326, 10, -4 }, { 14506, 10, -4 }, { 19551, 10, -4 }, { 1294, 10, -4 }, { -22326, 10, -4 }, { 12204, 10, -4 }, { 13984, 10, -4 }, { 9901, 10, -4 }, { 15765, 10, -4 }, { 17546, 10, -4 }, { 13462, 10, -4 }, { 15243, 10, -4 }, { 21107, 10, -4 }, { 17024, 10, -4 }, { 22888, 10, -4 }, { 18804, 10, -4 }, { 24668, 10, -4 }, { 34615, 10, -4 }, { 40479, 10, -4 }, { 10783, 10, -4 }, { -7193, 10, -4 }, { 476, 10, -4 }, { -14165, 10, -4 }, { 14298, 10, -4 }, { 13479, 10, -4 }, { 3719, 10, -4 }, { -27326, 10, -4 }, { 2704, 10, -4 }, { 1964, 10, -3 }, { 18821, 10, -4 }, { 1702, 10, -3 }, { 3826, 10, -4 }, { -4365, 10, -4 }, { -1237, 10, -4 }, { 25211, 10, -4 }, { 22083, 10, -4 }, { 36662, 10, -4 }, { 28141, 10, -4 }, { -19226, 10, -4 }, { -2815, 10, -4 }, { -50426, 10, -4 }, { -50426, 10, -4 }, { -6139, 10, -4 }, { 1953, 10, -4 }, { 19118, 10, -4 }, { 18299, 10, -4 }, { 26876, 10, -4 }, { 4767, 10, -4 }, { 5586, 10, -4 }, { 5515, 10, -4 }, { 2268, 10, -3 }, { 2186, 10, -3 }, { 8328, 10, -4 }, { 9148, 10, -4 }, { 26241, 10, -4 }, { 25422, 10, -4 }, { 28022, 10, -4 }, { 27202, 10, -4 }, { 12637, 10, -4 }, { 22137, 10, -4 }, { 40193, 10, -4 }, { 32917, 10, -4 }, { 37948, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 33, 34, 36, 38, 40 }, aid2 { 36, 37, 37, 38, 36, 45, 41, 45, 6, 7, 35, 24, 38, 41, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 166, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 24 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07BBE034000000000000000000000000001624000002C0000 00000000005801F800001E04100820000E1CE5D70687F0BFCC1718A841AF73F48280802D3110B0 0958A168541883581A68C9401E44080F9602FB0022FA3002090000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hy droxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydro xy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (Z)-3,8-dioxooct-5-enethioate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-3,8-dioxo-5-octenethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphon ooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy- 3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hy droxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphory l]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-3,8-dioxooct-5-enethioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-ox idanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-pho sphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (Z)-3,8-bis(oxidanylidene)oct-5-enethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(Z)-3,8-diketooct-5-enethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetr ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydro xy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31- 9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54 -56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16, 18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,3 0,33,34)(H2,44,45,46)/b4-3-/t18-,22-,23-,24+,28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XYGQIZWAZKPGNV-ZVEAYUPDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 919162553, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C29H44N7O19P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 919681446, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O P(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC=CCC=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C= NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C\CC=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 423, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 919162553, 10, -6 } } }, count { heavy-atom 59, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 252 } }