PC-Compounds ::= { { id { id cid 445127 }, 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 }, element { s, p, p, p, o, 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, 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, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 39, 40, 40, 40, 40, 41, 41, 43, 43, 44, 44, 44, 45, 45, 45, 46, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 53, 53, 53, 54, 54, 54, 55, 55, 55, 57, 57 }, aid2 { 56, 57, 6, 9, 10, 12, 8, 11, 14, 15, 11, 13, 17, 18, 34, 35, 32, 33, 65, 36, 76, 77, 43, 79, 41, 82, 86, 47, 50, 101, 52, 56, 58, 102, 58, 35, 37, 38, 38, 39, 37, 46, 42, 46, 42, 80, 81, 47, 48, 83, 52, 55, 96, 33, 34, 59, 35, 60, 36, 61, 62, 63, 64, 39, 66, 42, 41, 43, 44, 45, 47, 67, 68, 69, 70, 71, 72, 73, 74, 75, 78, 49, 84, 85, 52, 87, 88, 51, 53, 54, 56, 89, 90, 58, 91, 92, 93, 94, 95, 57, 97, 98, 99, 100 }, 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, single, single, double, double, single, single, 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, single, single } }, stereo { tetrahedral { center 32, above 6, top 33, bottom 34, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 7, top 35, bottom 32, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 5, top 32, bottom 36, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 25, bottom 33, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 16, top 47, bottom 40, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 20, top 53, bottom 51, below 54, parity counterclockwise, 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, 96, 97, 98, 99, 100, 101, 102 }, 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 }, { 244921, 10, -4 }, { 178996, 10, -4 }, { 224638, 10, -4 }, { 267195, 10, -4 }, { 257039, 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 }, { 240838, 10, -4 }, { 23171, 10, -3 }, { 180024, 10, -4 }, { 249967, 10, -4 }, { 236755, 10, -4 }, { 197252, 10, -4 }, { 22361, 10, -3 }, { 206381, 10, -4 }, { 258067, 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 }, { 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 }, { 235186, 10, -4 }, { 227257, 10, -4 }, { 246491, 10, -4 }, { 254419, 10, -4 }, { 231095, 10, -4 }, { 234224, 10, -4 }, { 242415, 10, -4 }, { 189789, 10, -4 }, { 200728, 10, -4 }, { 1928, 10, -2 }, { 202905, 10, -4 }, { 210833, 10, -4 }, { 241286, 10, -4 }, { 272218, 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 }, { 2352, 10, -3 }, { 15524, 10, -4 }, { 9726, 10, -4 }, { 25927, 10, -4 }, { 3275, 10, -4 }, { 28736, 10, -4 }, { 10479, 10, -4 }, { 29032, 10, -4 }, { 33034, 10, -4 }, { 32594, 10, -4 }, { 12178, 10, -4 }, { 21603, 10, -4 }, { 35633, 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 }, { -30444, 10, -4 }, { 21388, 10, -4 }, { 26433, 10, -4 }, { 8176, 10, -4 }, { -15444, 10, -4 }, { 19085, 10, -4 }, { 20866, 10, -4 }, { 16783, 10, -4 }, { 23906, 10, -4 }, { 27989, 10, -4 }, { 22647, 10, -4 }, { 19822, 10, -4 }, { 14777, 10, -4 }, { 24428, 10, -4 }, { 22125, 10, -4 }, { 20344, 10, -4 }, { 25686, 10, -4 }, { 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 }, { -43544, 10, -4 }, { -43544, 10, -4 }, { 743, 10, -4 }, { 8835, 10, -4 }, { 26, 10, -1 }, { 25181, 10, -4 }, { 33758, 10, -4 }, { 11649, 10, -4 }, { 12468, 10, -4 }, { 33123, 10, -4 }, { 32303, 10, -4 }, { 14688, 10, -4 }, { 15508, 10, -4 }, { 17309, 10, -4 }, { 9118, 10, -4 }, { 12246, 10, -4 }, { 12396, 10, -4 }, { 29562, 10, -4 }, { 28742, 10, -4 }, { 1521, 10, -3 }, { 1603, 10, -3 }, { 38056, 10, -4 }, { 25239, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-down }, aid1 { 25, 25, 26, 26, 27, 27, 28, 28, 32, 33, 34, 35, 37, 39, 41, 50 }, aid2 { 37, 38, 38, 39, 37, 46, 42, 46, 6, 7, 36, 25, 39, 42, 16, 20 } } } } } }, 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 { 161, 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 25 }, { 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 11 }, { 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 24 }, { 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 0000000000005801F800001E04100820000E5CE5D70687F8BFCC1718A84107F17C8280802D1110 B00150A168541083581E60C8401E44080F3602F30020FA36020B00000000000000000000000000 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 "(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-y l)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]ox y-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino] ethylsulfanyl]-3-hydroxy-3-methyl-5-oxo-pentanoic acid" }, { 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 "(3S)-5-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9- yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyp hosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl thio]-3-hydroxy-3-methyl-5-oxopentanoic acid" }, { 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 "(3S)-5-[2-[3-[[(2R)-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-dimethylb utanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid" }, { 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 "(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-y l)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyph osphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl ]-3-hydroxy-3-methyl-5-oxopentanoic acid" }, { 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 "(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-y l)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxida nyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl sulfanyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid" }, { 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 "(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hyd roxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydrox y-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthi o]-3-hydroxy-5-keto-3-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)2 9-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53- 55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25 ,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31 ,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CABVTRNMFUVUDM-VRHQGPGLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -66, 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 "911.15746899" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H44N7O20P3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "911.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N )O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=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 "C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O )(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(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 { 447, 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 "911.15746899" } }, count { heavy-atom 58, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }