PC-Compounds ::= { { id { id cid 73205974 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 19, 20, 21, 22, 22, 22, 23, 23, 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, 35, 36, 36, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 48, 48, 50, 50, 52, 52, 53, 53, 55, 55 }, aid2 { 5, 10, 15, 17, 7, 9, 16, 18, 33, 34, 37, 38, 31, 39, 43, 35, 32, 76, 42, 44, 36, 77, 40, 79, 41, 80, 45, 84, 85, 86, 47, 49, 51, 34, 46, 47, 37, 48, 49, 43, 50, 51, 47, 54, 49, 56, 51, 57, 54, 89, 90, 56, 91, 92, 57, 93, 94, 32, 34, 58, 33, 59, 42, 60, 61, 36, 37, 62, 38, 63, 64, 45, 65, 40, 44, 66, 41, 67, 43, 68, 69, 70, 71, 72, 73, 74, 75, 52, 78, 53, 81, 55, 82, 54, 83, 56, 87, 57, 88 }, order { 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, single, double, double, double, 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 31, above 5, top 32, bottom 34, below 58, parity any, type tetrahedral }, tetrahedral { center 32, above 8, top 31, bottom 33, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 3, top 32, bottom 42, below 60, parity any, type tetrahedral }, tetrahedral { center 34, above 3, top 22, bottom 31, below 61, parity any, type tetrahedral }, tetrahedral { center 35, above 7, top 36, bottom 37, below 62, parity any, type tetrahedral }, tetrahedral { center 36, above 11, top 35, bottom 38, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 4, top 23, bottom 35, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 4, top 36, bottom 45, below 65, parity any, type tetrahedral }, tetrahedral { center 39, above 6, top 40, bottom 44, below 66, parity any, type tetrahedral }, tetrahedral { center 40, above 12, top 39, bottom 41, below 67, parity any, type tetrahedral }, tetrahedral { center 41, above 13, top 40, bottom 43, below 68, parity any, type tetrahedral }, tetrahedral { center 43, above 6, top 24, bottom 41, below 71, 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 }, conformers { { x { { 123887, 10, -4 }, { 72154, 10, -4 }, { 90765, 10, -4 }, { 40504, 10, -4 }, { 116456, 10, -4 }, { 147215, 10, -4 }, { 66276, 10, -4 }, { 109733, 10, -4 }, { 78032, 10, -4 }, { 131319, 10, -4 }, { 55398, 10, -4 }, { 162109, 10, -4 }, { 172987, 10, -4 }, { 24608, 10, -4 }, { 130578, 10, -4 }, { 64064, 10, -4 }, { 117196, 10, -4 }, { 80244, 10, -4 }, { 116175, 10, -4 }, { 68661, 10, -4 }, { 141488, 10, -4 }, { 98855, 10, -4 }, { 51719, 10, -4 }, { 15843, 10, -3 }, { 107515, 10, -4 }, { 63308, 10, -4 }, { 153078, 10, -4 }, { 98855, 10, -4 }, { 57956, 10, -4 }, { 164667, 10, -4 }, { 106945, 10, -4 }, { 103855, 10, -4 }, { 93855, 10, -4 }, { 98855, 10, -4 }, { 56331, 10, -4 }, { 51331, 10, -4 }, { 4964, 10, -3 }, { 4155, 10, -3 }, { 148261, 10, -4 }, { 158042, 10, -4 }, { 163042, 10, -4 }, { 87977, 10, -4 }, { 156351, 10, -4 }, { 140829, 10, -4 }, { 34118, 10, -4 }, { 90195, 10, -4 }, { 107515, 10, -4 }, { 44287, 10, -4 }, { 61229, 10, -4 }, { 16794, 10, -3 }, { 150998, 10, -4 }, { 90195, 10, -4 }, { 46367, 10, -4 }, { 98855, 10, -4 }, { 17002, 10, -3 }, { 55877, 10, -4 }, { 162588, 10, -4 }, { 111329, 10, -4 }, { 10104, 10, -3 }, { 87731, 10, -4 }, { 104379, 10, -4 }, { 59708, 10, -4 }, { 47429, 10, -4 }, { 55628, 10, -4 }, { 35761, 10, -4 }, { 142472, 10, -4 }, { 164234, 10, -4 }, { 165264, 10, -4 }, { 86268, 10, -4 }, { 9355, 10, -3 }, { 151532, 10, -4 }, { 145715, 10, -4 }, { 137918, 10, -4 }, { 39004, 10, -4 }, { 31207, 10, -4 }, { 107211, 10, -4 }, { 51754, 10, -4 }, { 84825, 10, -4 }, { 168276, 10, -4 }, { 176632, 10, -4 }, { 38391, 10, -4 }, { 172548, 10, -4 }, { 84825, 10, -4 }, { 2, 10, 0 }, { 136643, 10, -4 }, { 64712, 10, -4 }, { 41759, 10, -4 }, { 175916, 10, -4 }, { 93486, 10, -4 }, { 104224, 10, -4 }, { 53349, 10, -4 }, { 63853, 10, -4 }, { 170564, 10, -4 }, { 16006, 10, -3 } }, y { { 13108, 10, -4 }, { -7936, 10, -4 }, { 16709, 10, -4 }, { -18345, 10, -4 }, { 198, 10, -2 }, { -7129, 10, -4 }, { -16026, 10, -4 }, { -891, 10, -4 }, { 154, 10, -4 }, { 6417, 10, -4 }, { 2815, 10, -4 }, { 1403, 10, -3 }, { -4811, 10, -4 }, { -4799, 10, -4 }, { 2054, 10, -3 }, { -2058, 10, -4 }, { 5677, 10, -4 }, { -13814, 10, -4 }, { 32587, 10, -4 }, { -28593, 10, -4 }, { -2458, 10, -3 }, { 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 }, { 4895, 10, -4 }, { -3765, 10, -4 }, { -891, 10, -4 }, { -11197, 10, -4 }, { 9507, 10, -4 }, { -1709, 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 }, { -3385, 10, -3 }, { -51757, 10, -4 }, { -40541, 10, -4 }, { 12325, 10, -4 }, { 1674, 10, -4 }, { 8169, 10, -4 }, { 25402, 10, -4 }, { -9781, 10, -4 }, { -1503, 10, -4 }, { -24017, 10, -4 }, { -10622, 10, -4 }, { 594, 10, -4 }, { 5219, 10, -4 }, { -9554, 10, -4 }, { -6851, 10, -4 }, { -3609, 10, -4 }, { -15099, 10, -4 }, { 13324, 10, -4 }, { 14981, 10, -4 }, { 2108, 10, -4 }, { 3766, 10, -4 }, { -6555, 10, -4 }, { 783, 10, -3 }, { 34487, 10, -4 }, { 14678, 10, -4 }, { 205, 10, -4 }, { -3697, 10, -3 }, { -1992, 10, -3 }, { 50687, 10, -4 }, { -65, 10, -3 }, { 19251, 10, -4 }, { 4108, 10, -4 }, { -52816, 10, -4 }, { -35766, 10, -4 }, { 65687, 10, -4 }, { 65687, 10, -4 }, { -65687, 10, -4 }, { -63454, 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 { 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 46, 48, 50, 52, 53, 55 }, aid2 { 46, 47, 48, 49, 50, 51, 47, 54, 49, 56, 51, 57, 5, 8, 42, 22, 7, 11, 23, 45, 44, 12, 13, 24, 52, 53, 55, 54, 56, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 19, 10, 2 } }, { 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 19 }, { 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 10 }, { 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 14 }, { 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-(hydroxymethyl)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-(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-(hydroxymethyl)-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-(hydroxymethyl)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-(hydroxymethyl)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)-5-(hydroxymethyl)-4-oxidanyl-oxo lan-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-methylol-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/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-19(41) 16(38)11(52-22)8-49-56(45,46)55-21-18(40)12(53-24(21)36-6-3-15(30)33-27(36)44) 9-50-57(47,48)54-20-17(39)10(7-37)51-23(20)35-5-2-14(29)32-26(35)43/h1-6,10-12 ,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QTSMKOIXYHDXDV-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 { -92, 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 "853.16809398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N9O19P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "853.6" }, { 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)CO)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)CO)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 { 416, 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 "853.16809398" } }, count { heavy-atom 57, 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 } } }