PC-Compound ::= { id { id cid 439173 }, 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 }, 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, 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, 51, 52, 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, 72, 71, 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, 90, 53, 91, 92, 93, 94, 95 }, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 30, bottom 31, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 7, top 32, bottom 29, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 29, bottom 33, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 22, bottom 30, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 15, top 37, bottom 44, below 62, 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 }, conformers { { x { { 45703, 10, -4 }, { 177945, 10, -4 }, { 145442, 10, -4 }, { 13259, 10, -3 }, { 155475, 10, -4 }, { 178973, 10, -4 }, { 178935, 10, -4 }, { 148516, 10, -4 }, { 176917, 10, -4 }, { 187892, 10, -4 }, { 142368, 10, -4 }, { 122813, 10, -4 }, { 167998, 10, -4 }, { 135926, 10, -4 }, { 93479, 10, -4 }, { 154958, 10, -4 }, { 134686, 10, -4 }, { 130494, 10, -4 }, { 103814, 10, -4 }, { 7811, 10, -3 }, { 29221, 10, -4 }, { 158233, 10, -4 }, { 158233, 10, -4 }, { 14011, 10, -3 }, { 13145, 10, -3 }, { 14011, 10, -3 }, { 87332, 10, -4 }, { 61628, 10, -4 }, { 170872, 10, -4 }, { 170855, 10, -4 }, { 161367, 10, -4 }, { 161339, 10, -4 }, { 158294, 10, -4 }, { 14877, 10, -3 }, { 164069, 10, -4 }, { 14877, 10, -3 }, { 109961, 10, -4 }, { 100183, 10, -4 }, { 119739, 10, -4 }, { 14011, 10, -3 }, { 112057, 10, -4 }, { 107865, 10, -4 }, { 13145, 10, -3 }, { 97109, 10, -4 }, { 84258, 10, -4 }, { 7448, 10, -3 }, { 71406, 10, -4 }, { 58555, 10, -4 }, { 48777, 10, -4 }, { 35925, 10, -4 }, { 32852, 10, -4 }, { 23074, 10, -4 }, { 2, 10, 0 }, { 169913, 10, -4 }, { 176384, 10, -4 }, { 155245, 10, -4 }, { 165716, 10, -4 }, { 164435, 10, -4 }, { 158521, 10, -4 }, { 184604, 10, -4 }, { 170269, 10, -4 }, { 102089, 10, -4 }, { 12588, 10, -3 }, { 119966, 10, -4 }, { 118119, 10, -4 }, { 113357, 10, -4 }, { 105995, 10, -4 }, { 101803, 10, -4 }, { 106565, 10, -4 }, { 113927, 10, -4 }, { 191527, 10, -4 }, { 181939, 10, -4 }, { 126081, 10, -4 }, { 134627, 10, -4 }, { 87417, 10, -4 }, { 134741, 10, -4 }, { 14548, 10, -3 }, { 83175, 10, -4 }, { 90399, 10, -4 }, { 84485, 10, -4 }, { 140586, 10, -4 }, { 68339, 10, -4 }, { 74253, 10, -4 }, { 57472, 10, -4 }, { 64696, 10, -4 }, { 58782, 10, -4 }, { 42636, 10, -4 }, { 4855, 10, -3 }, { 38993, 10, -4 }, { 33079, 10, -4 }, { 16933, 10, -4 }, { 22847, 10, -4 }, { 259, 10, -2 }, { 18094, 10, -4 }, { 141, 10, -2 } }, y { { 69058, 10, -4 }, { -22745, 10, -4 }, { -14321, 10, -4 }, { -2709, 10, -4 }, { -43529, 10, -4 }, { -32692, 10, -4 }, { -54448, 10, -4 }, { -23837, 10, -4 }, { -12798, 10, -4 }, { -21717, 10, -4 }, { -4806, 10, -4 }, { -613, 10, -4 }, { -23773, 10, -4 }, { -17395, 10, -4 }, { 5675, 10, -4 }, { -11248, 10, -4 }, { 7068, 10, -4 }, { -12487, 10, -4 }, { 3003, 10, -3 }, { 53254, 10, -4 }, { 63734, 10, -4 }, { -61135, 10, -4 }, { -77229, 10, -4 }, { -59182, 10, -4 }, { -74182, 10, -4 }, { -89182, 10, -4 }, { 24706, 10, -4 }, { 4793, 10, -3 }, { -38556, 10, -4 }, { -48556, 10, -4 }, { -35449, 10, -4 }, { -5163, 10, -3 }, { -25933, 10, -4 }, { -64182, 10, -4 }, { -69182, 10, -4 }, { -74182, 10, -4 }, { 10998, 10, -4 }, { 13095, 10, -4 }, { 8902, 10, -4 }, { -79182, 10, -4 }, { 20776, 10, -4 }, { 1221, 10, -4 }, { -64182, 10, -4 }, { 2261, 10, -3 }, { 34222, 10, -4 }, { 36318, 10, -4 }, { 45834, 10, -4 }, { 57446, 10, -4 }, { 59542, 10, -4 }, { 71154, 10, -4 }, { 8067, 10, -3 }, { 82766, 10, -4 }, { 92282, 10, -4 }, { -32431, 10, -4 }, { -45751, 10, -4 }, { -34469, 10, -4 }, { -56021, 10, -4 }, { -25081, 10, -4 }, { -19738, 10, -4 }, { -51936, 10, -4 }, { -69182, 10, -4 }, { 7195, 10, -4 }, { 9755, 10, -4 }, { 15098, 10, -4 }, { 19477, 10, -4 }, { 26839, 10, -4 }, { 22076, 10, -4 }, { 252, 10, -3 }, { -4842, 10, -4 }, { -79, 10, -4 }, { -26739, 10, -4 }, { -9162, 10, -4 }, { -61082, 10, -4 }, { -23457, 10, -4 }, { 6974, 10, -4 }, { -92282, 10, -4 }, { -92282, 10, -4 }, { 20106, 10, -4 }, { 35075, 10, -4 }, { 40418, 10, -4 }, { 8974, 10, -4 }, { 35466, 10, -4 }, { 30123, 10, -4 }, { 4333, 10, -3 }, { 58299, 10, -4 }, { 63642, 10, -4 }, { 5869, 10, -3 }, { 53346, 10, -4 }, { 81522, 10, -4 }, { 86866, 10, -4 }, { 81914, 10, -4 }, { 7657, 10, -3 }, { 94188, 10, -4 }, { 98182, 10, -4 }, { 90376, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wavy }, aid1 { 22, 22, 23, 23, 24, 24, 25, 25, 29, 30, 31, 32, 34, 36, 38 }, aid2 { 34, 35, 35, 36, 34, 43, 40, 43, 6, 7, 33, 22, 36, 40, 15 } } } } } }, 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 { 141, 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 22 }, { 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 22 }, { 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 00000000005801F800001E04100820000E1CE5D70687F0BFCC1718A8410771748280802D1110B0 0150A168541083581A60C8401E44080F1602F30020F23002090000000000000000000000000000 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-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-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]ethyl] butanethioate" }, { 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 "butanethioic 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 "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy -3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy -2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate" }, { 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-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidany l-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphor yl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "butanethioic 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 "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28- 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/h12-14,18-20,24,35-36H,4-11H2,1- 3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19 -,20?,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CRFNGMNYKDXRTN-XBTRWLRFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -48, 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 { 837157074, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H42N7O17P3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 837623966, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCC(=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" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCC(=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" }, { 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 { 389, 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 { 837157074, 10, -6 } } }, count { heavy-atom 53, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }