PC-Compound ::= { id { id cid 11953801 }, 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 }, 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, 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, 7, 8, 9, 10, 13, 14, 16, 16, 17, 19, 20, 21, 22, 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, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 47, 47, 47, 48, 48, 48, 50, 50, 50, 51, 51, 52, 52, 52, 52, 53, 53, 54, 54, 54, 55, 55, 57, 57, 57, 58, 58, 59, 59, 61, 61, 61, 62, 62, 62 }, aid2 { 51, 56, 6, 9, 10, 12, 8, 11, 14, 15, 11, 13, 17, 18, 33, 34, 31, 32, 69, 35, 80, 81, 42, 83, 41, 86, 90, 46, 49, 56, 60, 112, 60, 34, 36, 37, 37, 38, 36, 45, 40, 45, 40, 84, 85, 46, 47, 87, 49, 50, 93, 32, 33, 63, 34, 64, 35, 65, 66, 67, 68, 38, 70, 40, 41, 42, 43, 44, 46, 71, 72, 73, 77, 78, 79, 74, 75, 76, 82, 48, 88, 89, 49, 91, 92, 51, 94, 95, 96, 97, 53, 54, 98, 99, 55, 57, 58, 100, 101, 56, 102, 60, 103, 104, 59, 105, 61, 62, 109, 110, 111, 106, 107, 108 }, 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, double, single, single, single, double, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 6, top 32, bottom 33, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 7, top 34, bottom 31, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 31, bottom 35, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 24, bottom 32, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 16, top 39, bottom 46, below 71, parity any, type tetrahedral }, planar { left 53, ltop 52, lbottom 57, right 55, rtop 56, rbottom 102, 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 }, conformers { { x { { 82298, 10, -4 }, { 214539, 10, -4 }, { 182036, 10, -4 }, { 169185, 10, -4 }, { 19207, 10, -3 }, { 215567, 10, -4 }, { 21553, 10, -3 }, { 18511, 10, -3 }, { 213511, 10, -4 }, { 224486, 10, -4 }, { 178963, 10, -4 }, { 204592, 10, -4 }, { 159407, 10, -4 }, { 172521, 10, -4 }, { 191552, 10, -4 }, { 130073, 10, -4 }, { 171281, 10, -4 }, { 167089, 10, -4 }, { 140408, 10, -4 }, { 114705, 10, -4 }, { 65816, 10, -4 }, { 43743, 10, -4 }, { 40113, 10, -4 }, { 194827, 10, -4 }, { 194827, 10, -4 }, { 176705, 10, -4 }, { 168044, 10, -4 }, { 176705, 10, -4 }, { 123926, 10, -4 }, { 98223, 10, -4 }, { 207467, 10, -4 }, { 20745, 10, -3 }, { 197962, 10, -4 }, { 197934, 10, -4 }, { 194888, 10, -4 }, { 185365, 10, -4 }, { 200663, 10, -4 }, { 185365, 10, -4 }, { 146555, 10, -4 }, { 176705, 10, -4 }, { 136778, 10, -4 }, { 156333, 10, -4 }, { 148652, 10, -4 }, { 144459, 10, -4 }, { 168044, 10, -4 }, { 133704, 10, -4 }, { 120852, 10, -4 }, { 111074, 10, -4 }, { 108001, 10, -4 }, { 95149, 10, -4 }, { 85371, 10, -4 }, { 52964, 10, -4 }, { 59668, 10, -4 }, { 43186, 10, -4 }, { 69446, 10, -4 }, { 7252, 10, -3 }, { 56594, 10, -4 }, { 36482, 10, -4 }, { 26704, 10, -4 }, { 46817, 10, -4 }, { 2, 10, 0 }, { 2363, 10, -3 }, { 206508, 10, -4 }, { 212979, 10, -4 }, { 19184, 10, -3 }, { 20231, 10, -3 }, { 201029, 10, -4 }, { 195115, 10, -4 }, { 221198, 10, -4 }, { 206863, 10, -4 }, { 13939, 10, -3 }, { 162474, 10, -4 }, { 15656, 10, -3 }, { 138397, 10, -4 }, { 14316, 10, -3 }, { 150522, 10, -4 }, { 154714, 10, -4 }, { 149951, 10, -4 }, { 142589, 10, -4 }, { 218533, 10, -4 }, { 228122, 10, -4 }, { 162675, 10, -4 }, { 171221, 10, -4 }, { 171335, 10, -4 }, { 182074, 10, -4 }, { 124011, 10, -4 }, { 119769, 10, -4 }, { 126993, 10, -4 }, { 121079, 10, -4 }, { 177181, 10, -4 }, { 104933, 10, -4 }, { 110847, 10, -4 }, { 94066, 10, -4 }, { 10129, 10, -3 }, { 95376, 10, -4 }, { 7923, 10, -3 }, { 85144, 10, -4 }, { 50632, 10, -4 }, { 58216, 10, -4 }, { 45519, 10, -4 }, { 37934, 10, -4 }, { 73603, 10, -4 }, { 62736, 10, -4 }, { 56822, 10, -4 }, { 38388, 10, -4 }, { 2953, 10, -3 }, { 21725, 10, -4 }, { 17731, 10, -4 }, { 154, 10, -2 }, { 15843, 10, -4 }, { 246, 10, -2 }, { 37681, 10, -4 } }, y { { 62602, 10, -4 }, { -29201, 10, -4 }, { -20777, 10, -4 }, { -9165, 10, -4 }, { -49985, 10, -4 }, { -39148, 10, -4 }, { -60903, 10, -4 }, { -30293, 10, -4 }, { -19254, 10, -4 }, { -28173, 10, -4 }, { -11261, 10, -4 }, { -30229, 10, -4 }, { -7069, 10, -4 }, { -23851, 10, -4 }, { -17703, 10, -4 }, { -781, 10, -4 }, { 613, 10, -4 }, { -18943, 10, -4 }, { 23575, 10, -4 }, { 46798, 10, -4 }, { 57279, 10, -4 }, { 97438, 10, -4 }, { 80502, 10, -4 }, { -6759, 10, -3 }, { -83685, 10, -4 }, { -65638, 10, -4 }, { -80638, 10, -4 }, { -95638, 10, -4 }, { 18251, 10, -4 }, { 41475, 10, -4 }, { -45012, 10, -4 }, { -55012, 10, -4 }, { -41905, 10, -4 }, { -58085, 10, -4 }, { -32389, 10, -4 }, { -70638, 10, -4 }, { -75638, 10, -4 }, { -80638, 10, -4 }, { 4543, 10, -4 }, { -85638, 10, -4 }, { 6639, 10, -4 }, { 2447, 10, -4 }, { 14321, 10, -4 }, { -5235, 10, -4 }, { -70638, 10, -4 }, { 16155, 10, -4 }, { 27767, 10, -4 }, { 29863, 10, -4 }, { 39379, 10, -4 }, { 5099, 10, -3 }, { 53087, 10, -4 }, { 68891, 10, -4 }, { 7631, 10, -3 }, { 70987, 10, -4 }, { 74214, 10, -4 }, { 64698, 10, -4 }, { 85826, 10, -4 }, { 63567, 10, -4 }, { 65663, 10, -4 }, { 87922, 10, -4 }, { 58243, 10, -4 }, { 75179, 10, -4 }, { -38886, 10, -4 }, { -52206, 10, -4 }, { -40925, 10, -4 }, { -62477, 10, -4 }, { -31537, 10, -4 }, { -26193, 10, -4 }, { -58392, 10, -4 }, { -75638, 10, -4 }, { -145, 10, -3 }, { 3299, 10, -4 }, { 8643, 10, -4 }, { -3936, 10, -4 }, { -11297, 10, -4 }, { -6535, 10, -4 }, { 13021, 10, -4 }, { 20383, 10, -4 }, { 1562, 10, -3 }, { -15618, 10, -4 }, { -33195, 10, -4 }, { -67538, 10, -4 }, { -29913, 10, -4 }, { -98738, 10, -4 }, { -98738, 10, -4 }, { 518, 10, -4 }, { 1365, 10, -3 }, { 28619, 10, -4 }, { 33962, 10, -4 }, { 2518, 10, -4 }, { 2901, 10, -3 }, { 23667, 10, -4 }, { 36874, 10, -4 }, { 51843, 10, -4 }, { 57186, 10, -4 }, { 52234, 10, -4 }, { 46891, 10, -4 }, { 63146, 10, -4 }, { 65596, 10, -4 }, { 76731, 10, -4 }, { 74281, 10, -4 }, { 78815, 10, -4 }, { 86679, 10, -4 }, { 92022, 10, -4 }, { 57667, 10, -4 }, { 77084, 10, -4 }, { 81079, 10, -4 }, { 73273, 10, -4 }, { 624, 10, -2 }, { 53643, 10, -4 }, { 54086, 10, -4 }, { 98738, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wavy }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 33, 34, 36, 38, 41 }, aid2 { 36, 37, 37, 38, 36, 45, 40, 45, 6, 7, 35, 24, 38, 40, 71 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 179, 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 10 }, { 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 '00000371F07FBE034000000000000000000000000001624000002C0000 00000000005801F800001E04100820000E1CE5D70687F8BFCC1718A84327F37C8280802D3110B0 0158A168545883581A40C9401E44080FD602FB0123FA7802090000000000000000000000000000 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 "(3E)-3-[2-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4 -hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hy droxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethy lsulfanyl]-2-oxo-ethylidene]-7-methyl-oct-6-enoic acid" }, { 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 "(3E)-3-[2-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)- 4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosp horyl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio ]-2-oxoethylidene]-7-methyl-6-octenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-3-[2-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4 -hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosph oryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2- oxoethylidene]-7-methyloct-6-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-3-[2-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4 -oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl- phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulf anyl]-2-oxidanylidene-ethylidene]-7-methyl-oct-6-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-3-[2-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy -3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-ph osphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-2 -keto-ethylidene]-7-methyl-oct-6-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(4 3)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14 -20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13 ,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,5 0,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27?,31-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BVEJAKPMABGOEE-JRFITLBBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -32, 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 { 961209503, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C32H50N7O19P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 961761186, 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(=CCCC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O )OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)C(C(C)(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)O)/CC(=O)O)C" }, { 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 { 426, 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 { 961209503, 10, -6 } } }, count { heavy-atom 62, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }