PC-Compounds ::= { { id { id cid 14475001 }, 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 }, element { p, p, p, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 20, 21, 22, 23, 24, 25, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 41, 42, 42, 43, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 49, 49, 51, 51, 53, 53, 55, 55, 56, 56, 57, 57, 60, 60 }, aid2 { 7, 10, 16, 18, 6, 12, 17, 19, 15, 23, 24, 26, 37, 38, 41, 42, 35, 39, 43, 47, 36, 80, 45, 40, 81, 49, 44, 84, 46, 85, 48, 89, 92, 50, 52, 54, 95, 96, 58, 59, 61, 38, 50, 51, 41, 52, 53, 47, 54, 55, 50, 58, 87, 52, 59, 90, 54, 61, 93, 36, 38, 62, 37, 63, 45, 64, 65, 40, 41, 66, 42, 67, 68, 48, 69, 44, 49, 70, 46, 71, 72, 73, 47, 74, 75, 76, 77, 78, 79, 56, 82, 57, 83, 60, 86, 58, 88, 59, 91, 61, 94 }, order { 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, single, single, single, single, single, single, single, single, double, double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 35, above 6, top 36, bottom 38, below 62, parity any, type tetrahedral }, tetrahedral { center 36, above 9, top 35, bottom 37, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 4, top 36, bottom 45, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 4, top 29, bottom 35, below 65, parity any, type tetrahedral }, tetrahedral { center 39, above 7, top 40, bottom 41, below 66, parity any, type tetrahedral }, tetrahedral { center 40, above 11, top 39, bottom 42, below 67, parity any, type tetrahedral }, tetrahedral { center 41, above 5, top 30, bottom 39, below 68, parity any, type tetrahedral }, tetrahedral { center 42, above 5, top 40, bottom 48, below 69, parity any, type tetrahedral }, tetrahedral { center 43, above 8, top 44, bottom 49, below 70, parity any, type tetrahedral }, tetrahedral { center 44, above 13, top 43, bottom 46, below 71, parity any, type tetrahedral }, tetrahedral { center 46, above 14, top 44, bottom 47, below 74, parity any, type tetrahedral }, tetrahedral { center 47, above 8, top 31, bottom 46, below 75, 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, 96 }, conformers { { x { { 124478, 10, -4 }, { 72744, 10, -4 }, { 179456, 10, -4 }, { 105867, 10, -4 }, { 156127, 10, -4 }, { 80176, 10, -4 }, { 130355, 10, -4 }, { 49416, 10, -4 }, { 86899, 10, -4 }, { 1186, 10, -2 }, { 141233, 10, -4 }, { 65313, 10, -4 }, { 34522, 10, -4 }, { 23644, 10, -4 }, { 172024, 10, -4 }, { 132568, 10, -4 }, { 66053, 10, -4 }, { 116387, 10, -4 }, { 79436, 10, -4 }, { 115097, 10, -4 }, { 161855, 10, -4 }, { 2126, 10, -3 }, { 186887, 10, -4 }, { 186147, 10, -4 }, { 97777, 10, -4 }, { 172764, 10, -4 }, { 138675, 10, -4 }, { 31964, 10, -4 }, { 97777, 10, -4 }, { 144913, 10, -4 }, { 38202, 10, -4 }, { 106437, 10, -4 }, { 150265, 10, -4 }, { 26612, 10, -4 }, { 89686, 10, -4 }, { 92777, 10, -4 }, { 102777, 10, -4 }, { 97777, 10, -4 }, { 140301, 10, -4 }, { 145301, 10, -4 }, { 146992, 10, -4 }, { 155082, 10, -4 }, { 48371, 10, -4 }, { 3859, 10, -3 }, { 108654, 10, -4 }, { 3359, 10, -3 }, { 40281, 10, -4 }, { 162514, 10, -4 }, { 55802, 10, -4 }, { 106437, 10, -4 }, { 89116, 10, -4 }, { 152344, 10, -4 }, { 135402, 10, -4 }, { 28691, 10, -4 }, { 45633, 10, -4 }, { 89116, 10, -4 }, { 133323, 10, -4 }, { 97777, 10, -4 }, { 140755, 10, -4 }, { 43554, 10, -4 }, { 34043, 10, -4 }, { 85302, 10, -4 }, { 95591, 10, -4 }, { 1089, 10, -2 }, { 103301, 10, -4 }, { 136924, 10, -4 }, { 149202, 10, -4 }, { 141003, 10, -4 }, { 16087, 10, -3 }, { 54159, 10, -4 }, { 32398, 10, -4 }, { 103082, 10, -4 }, { 110363, 10, -4 }, { 31368, 10, -4 }, { 45099, 10, -4 }, { 165424, 10, -4 }, { 157628, 10, -4 }, { 58713, 10, -4 }, { 50917, 10, -4 }, { 8942, 10, -3 }, { 144878, 10, -4 }, { 83747, 10, -4 }, { 130795, 10, -4 }, { 28356, 10, -4 }, { 2, 10, 0 }, { 5153, 10, -3 }, { 111806, 10, -4 }, { 83747, 10, -4 }, { 13192, 10, -3 }, { 154873, 10, -4 }, { 127427, 10, -4 }, { 67969, 10, -4 }, { 20715, 10, -4 }, { 48162, 10, -4 }, { 192784, 10, -4 }, { 192211, 10, -4 } }, y { { -8461, 10, -4 }, { 12584, 10, -4 }, { 1368, 10, -4 }, { 16185, 10, -4 }, { -1887, 10, -3 }, { 19275, 10, -4 }, { -16551, 10, -4 }, { -7654, 10, -4 }, { -1416, 10, -4 }, { -37, 10, -3 }, { 229, 10, -3 }, { 5893, 10, -4 }, { 13506, 10, -4 }, { -5335, 10, -4 }, { -5323, 10, -4 }, { -2583, 10, -4 }, { 20015, 10, -4 }, { -14338, 10, -4 }, { 5152, 10, -4 }, { 32063, 10, -4 }, { -3632, 10, -3 }, { -17902, 10, -4 }, { 8059, 10, -4 }, { -6063, 10, -4 }, { 62063, 10, -4 }, { 88, 10, -2 }, { -62063, 10, -4 }, { -50847, 10, -4 }, { 32063, 10, -4 }, { -32718, 10, -4 }, { -21503, 10, -4 }, { 47063, 10, -4 }, { -49191, 10, -4 }, { -34374, 10, -4 }, { 16185, 10, -4 }, { 6674, 10, -4 }, { 6674, 10, -4 }, { 22063, 10, -4 }, { -15506, 10, -4 }, { -6845, 10, -4 }, { -22937, 10, -4 }, { -8924, 10, -4 }, { 2291, 10, -4 }, { 4371, 10, -4 }, { -1416, 10, -4 }, { -429, 10, -3 }, { -11721, 10, -4 }, { -2233, 10, -4 }, { 8983, 10, -4 }, { 37063, 10, -4 }, { 37063, 10, -4 }, { -3941, 10, -3 }, { -35809, 10, -4 }, { -24593, 10, -4 }, { -28194, 10, -4 }, { 47063, 10, -4 }, { -4559, 10, -3 }, { 52063, 10, -4 }, { -52281, 10, -4 }, { -37975, 10, -4 }, { -41066, 10, -4 }, { 11801, 10, -4 }, { 115, 10, -3 }, { 7644, 10, -4 }, { 24878, 10, -4 }, { -10306, 10, -4 }, { -2027, 10, -4 }, { -24542, 10, -4 }, { -11146, 10, -4 }, { 7, 10, -3 }, { 4695, 10, -4 }, { -4134, 10, -4 }, { -7376, 10, -4 }, { -10078, 10, -4 }, { -15623, 10, -4 }, { 3241, 10, -4 }, { 1584, 10, -4 }, { 14457, 10, -4 }, { 128, 10, -2 }, { -708, 10, -3 }, { 7306, 10, -4 }, { 33963, 10, -4 }, { -3166, 10, -3 }, { 14154, 10, -4 }, { -319, 10, -4 }, { -26278, 10, -4 }, { 50163, 10, -4 }, { 50163, 10, -4 }, { 3583, 10, -4 }, { -5334, 10, -3 }, { -47506, 10, -4 }, { 25912, 10, -4 }, { -3629, 10, -3 }, { -42124, 10, -4 }, { 6143, 10, -4 }, { -4774, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 51, 53, 55, 56, 57, 60 }, aid2 { 50, 51, 52, 53, 54, 55, 50, 58, 52, 59, 54, 61, 6, 9, 45, 29, 7, 11, 30, 48, 49, 13, 14, 31, 56, 57, 60, 58, 59, 61 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 203, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 16 }, { 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 "2021.05.07" }, value binary '00000371F07BBE030000000000000000000000000001224480002040 80000000000000000000001E00100820000814E18006010003C007108840215650808000000002 000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran -2-yl]methyl [2-(2,4-dioxopyrimidin-1-yl)-5-[[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(ph osphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydr oxy-tetrahydrofuran-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]meth yl [2-(2,4-dioxo-1-pyrimidinyl)-5-[[[2-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-5-(ph osphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxol anyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]meth yl [2-(2,4-dioxopyrimidin-1-yl)-5-[[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(ph osphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan- 3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]meth yl [2-(2,4-dioxopyrimidin-1-yl)-5-[[[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(ph osphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan- 3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[[5-[2,4-bis(o xidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-pho sphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-(phosphonooxymethyl)ox olan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura n-2-yl]methyl [2-(2,4-diketopyrimidin-1-yl)-5-[[[2-(2,4-diketopyrimidin-1-yl)-4-hydroxy-5-( phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hy droxy-tetrahydrofuran-3-yl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H35N6O25P3/c34-13-1-4-31(25(41)28-13)22-19(40) 16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)33-6-3-15(36)30-27(33)43) 9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)32-5-2-14(35)29-26(32)4 2/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,28,34,41)(H,29,35,42)(H,3 0,36,43)(H2,44,45,46)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RWPYWHYTCXAQCC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -99, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "936.08647162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H35N6O25P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "936.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=O) NC4=O)COP(=O)(O)OC5C(C(OC5N6C=CC(=O)NC6=O)COP(=O)(O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=O) NC4=O)COP(=O)(O)OC5C(C(OC5N6C=CC(=O)NC6=O)COP(=O)(O)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 "2021.05.07" }, value fval { 435, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "936.08647162" } }, count { heavy-atom 61, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }