PC-Compounds ::= { { id { id cid 44376293 }, 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 }, 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, n, n, 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 } }, 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, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 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, 50, 50, 52, 52, 54, 54, 56, 56, 57, 57, 60, 60 }, aid2 { 7, 10, 16, 18, 6, 12, 17, 19, 15, 23, 24, 25, 37, 38, 41, 42, 35, 39, 43, 47, 36, 80, 44, 40, 81, 49, 45, 83, 46, 85, 48, 88, 89, 51, 53, 55, 96, 97, 38, 50, 51, 41, 52, 53, 47, 54, 55, 51, 58, 53, 59, 55, 61, 58, 92, 93, 59, 94, 95, 61, 98, 99, 36, 38, 62, 37, 63, 44, 64, 65, 40, 41, 66, 42, 67, 68, 48, 69, 45, 49, 70, 72, 73, 46, 71, 47, 74, 75, 76, 77, 78, 79, 56, 82, 57, 84, 60, 86, 58, 87, 59, 90, 61, 91 }, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 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 44, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 4, top 26, 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 27, 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 45, bottom 49, below 70, parity any, type tetrahedral }, tetrahedral { center 45, above 13, top 43, bottom 46, below 71, parity any, type tetrahedral }, tetrahedral { center 46, above 14, top 45, bottom 47, below 74, parity any, type tetrahedral }, tetrahedral { center 47, above 8, top 28, 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, 97, 98, 99 }, conformers { { x { { 88306, 10, -4 }, { 140039, 10, -4 }, { 33328, 10, -4 }, { 106917, 10, -4 }, { 56656, 10, -4 }, { 132608, 10, -4 }, { 82428, 10, -4 }, { 163367, 10, -4 }, { 125885, 10, -4 }, { 94184, 10, -4 }, { 7155, 10, -3 }, { 147471, 10, -4 }, { 178261, 10, -4 }, { 189139, 10, -4 }, { 40759, 10, -4 }, { 80216, 10, -4 }, { 14673, 10, -3 }, { 96396, 10, -4 }, { 133348, 10, -4 }, { 132327, 10, -4 }, { 84813, 10, -4 }, { 15764, 10, -3 }, { 25896, 10, -4 }, { 26637, 10, -4 }, { 40019, 10, -4 }, { 115007, 10, -4 }, { 67871, 10, -4 }, { 174582, 10, -4 }, { 123667, 10, -4 }, { 7946, 10, -3 }, { 16923, 10, -3 }, { 115007, 10, -4 }, { 74108, 10, -4 }, { 180819, 10, -4 }, { 123097, 10, -4 }, { 120007, 10, -4 }, { 110007, 10, -4 }, { 115007, 10, -4 }, { 72483, 10, -4 }, { 67483, 10, -4 }, { 65792, 10, -4 }, { 57702, 10, -4 }, { 164413, 10, -4 }, { 104129, 10, -4 }, { 174194, 10, -4 }, { 179194, 10, -4 }, { 172503, 10, -4 }, { 5027, 10, -3 }, { 156981, 10, -4 }, { 106347, 10, -4 }, { 123667, 10, -4 }, { 60439, 10, -4 }, { 77381, 10, -4 }, { 184092, 10, -4 }, { 16715, 10, -3 }, { 106347, 10, -4 }, { 62518, 10, -4 }, { 115007, 10, -4 }, { 72029, 10, -4 }, { 186172, 10, -4 }, { 17874, 10, -3 }, { 127481, 10, -4 }, { 126131, 10, -4 }, { 103883, 10, -4 }, { 120531, 10, -4 }, { 74705, 10, -4 }, { 63581, 10, -4 }, { 7178, 10, -3 }, { 51913, 10, -4 }, { 158624, 10, -4 }, { 180386, 10, -4 }, { 10242, 10, -3 }, { 109702, 10, -4 }, { 182571, 10, -4 }, { 167684, 10, -4 }, { 55156, 10, -4 }, { 47359, 10, -4 }, { 161867, 10, -4 }, { 15407, 10, -3 }, { 123363, 10, -4 }, { 67906, 10, -4 }, { 100977, 10, -4 }, { 184427, 10, -4 }, { 54543, 10, -4 }, { 192784, 10, -4 }, { 1887, 10, -2 }, { 100977, 10, -4 }, { 80864, 10, -4 }, { 152795, 10, -4 }, { 57911, 10, -4 }, { 192068, 10, -4 }, { 109638, 10, -4 }, { 120376, 10, -4 }, { 69501, 10, -4 }, { 80005, 10, -4 }, { 2, 10, 0 }, { 28553, 10, -4 }, { 186716, 10, -4 }, { 176212, 10, -4 } }, y { { -7936, 10, -4 }, { 13108, 10, -4 }, { 1892, 10, -4 }, { 16709, 10, -4 }, { -18345, 10, -4 }, { 198, 10, -2 }, { -16026, 10, -4 }, { -7129, 10, -4 }, { -891, 10, -4 }, { 154, 10, -4 }, { 2815, 10, -4 }, { 6417, 10, -4 }, { 1403, 10, -3 }, { -4811, 10, -4 }, { -4799, 10, -4 }, { -2058, 10, -4 }, { 2054, 10, -3 }, { -13814, 10, -4 }, { 5677, 10, -4 }, { 32587, 10, -4 }, { -28593, 10, -4 }, { -2458, 10, -3 }, { 8584, 10, -4 }, { -5539, 10, -4 }, { 9324, 10, -4 }, { 32587, 10, -4 }, { -32194, 10, -4 }, { -20978, 10, -4 }, { 47587, 10, -4 }, { -45066, 10, -4 }, { -37451, 10, -4 }, { 62587, 10, -4 }, { -61538, 10, -4 }, { -50323, 10, -4 }, { 16709, 10, -4 }, { 7199, 10, -4 }, { 7199, 10, -4 }, { 22587, 10, -4 }, { -14981, 10, -4 }, { -6321, 10, -4 }, { -22413, 10, -4 }, { -84, 10, -2 }, { 2816, 10, -4 }, { -891, 10, -4 }, { 4895, 10, -4 }, { -3765, 10, -4 }, { -11197, 10, -4 }, { -1709, 10, -4 }, { 9507, 10, -4 }, { 37587, 10, -4 }, { 37587, 10, -4 }, { -38885, 10, -4 }, { -35284, 10, -4 }, { -24068, 10, -4 }, { -2767, 10, -3 }, { 47587, 10, -4 }, { -48667, 10, -4 }, { 52587, 10, -4 }, { -51757, 10, -4 }, { -3385, 10, -3 }, { -40541, 10, -4 }, { 12325, 10, -4 }, { 8169, 10, -4 }, { 8169, 10, -4 }, { 25402, 10, -4 }, { -20769, 10, -4 }, { -1503, 10, -4 }, { -24017, 10, -4 }, { -10622, 10, -4 }, { 594, 10, -4 }, { 5219, 10, -4 }, { -6851, 10, -4 }, { -3609, 10, -4 }, { 1434, 10, -4 }, { -15099, 10, -4 }, { 2108, 10, -4 }, { 3766, 10, -4 }, { 13324, 10, -4 }, { 14981, 10, -4 }, { -6555, 10, -4 }, { 783, 10, -3 }, { 34487, 10, -4 }, { 14678, 10, -4 }, { -3697, 10, -3 }, { 205, 10, -4 }, { -1992, 10, -3 }, { 50687, 10, -4 }, { 4108, 10, -4 }, { 19251, 10, -4 }, { -52816, 10, -4 }, { -35766, 10, -4 }, { 65687, 10, -4 }, { 65687, 10, -4 }, { -65687, 10, -4 }, { -63454, 10, -4 }, { 6668, 10, -4 }, { -11436, 10, -4 }, { -52239, 10, -4 }, { -54471, 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 { 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 35, 36, 37, 38, 39, 40, 41, 42, 43, 45, 46, 47, 50, 52, 54, 56, 57, 60 }, aid2 { 50, 51, 52, 53, 54, 55, 51, 58, 53, 59, 55, 61, 6, 9, 44, 26, 7, 11, 27, 48, 49, 13, 14, 28, 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 { 208, 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 22 }, { 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 '00000371F07BFE030000000000000000000000000001224480002040 80000000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 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-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[5-(4-amino-2-oxo-pyr imidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy -3-hydroxy-tetrahydrofuran-2-yl]methyl [2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrof uran-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-(4-amino-2-oxo-1-pyrimidinyl)-4-[[5-(4-amino-2-oxo-1-py rimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2- oxolanyl]methyl [2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl] 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-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrim idin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxo lan-2-yl]methyl [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-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-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrim idin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxo lan-2-yl]methyl [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[5-(4-azan yl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidan yl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-5-(phosphonooxymethyl )oxolan-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-(4-amino-2-keto-pyrimidin-1-yl)-4-[[5-(4-amino-2-keto-p yrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]o xy-3-hydroxy-tetrahydrofuran-2-yl]methyl [2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydro furan-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/C27H38N9O22P3/c28-13-1-4-34(25(41)31-13)22-19(40) 16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)36-6-3-15(30)33-27(36)43) 9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)35-5-2-14(29)32-26(35)4 2/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H2,28,31,41)(H2,29,32,42)(H 2,30,33,43)(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 "PUUREYJQAGDFSL-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 { -108, 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 "933.13442487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H38N9O22P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "933.6" }, { 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)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=NC 4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)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)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=NC 4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)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 { 463, 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 "933.13442487" } }, 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 } } }