PC-Compounds ::= { { id { id cid 449291 }, 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, 10, 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, 38, 38, 39, 40, 40, 41, 41, 42, 43, 43, 44, 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, 9, 16, 18, 6, 12, 17, 19, 15, 23, 24, 25, 36, 39, 41, 42, 35, 38, 44, 47, 43, 37, 80, 40, 81, 49, 45, 83, 46, 84, 48, 88, 89, 51, 53, 55, 96, 97, 39, 50, 51, 42, 52, 53, 47, 54, 55, 51, 58, 53, 59, 55, 61, 58, 92, 93, 59, 94, 95, 61, 98, 99, 36, 37, 62, 43, 63, 39, 64, 40, 41, 65, 66, 42, 67, 48, 68, 69, 70, 71, 45, 49, 72, 46, 73, 47, 74, 75, 76, 77, 78, 79, 56, 82, 57, 85, 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 37, bottom 36, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 4, top 35, bottom 43, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 10, top 39, bottom 35, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 7, top 40, bottom 41, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 4, top 26, bottom 37, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 11, top 42, bottom 38, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 38, bottom 48, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 5, top 27, bottom 40, below 69, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 8, top 45, bottom 49, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 45, above 13, top 46, bottom 44, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 14, top 47, bottom 45, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 47, above 8, top 28, bottom 46, below 75, parity clockwise, 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 { { 9166, 10, -3 }, { 125172, 10, -4 }, { 73094, 10, -4 }, { 110271, 10, -4 }, { 61056, 10, -4 }, { 129239, 10, -4 }, { 85782, 10, -4 }, { 113133, 10, -4 }, { 97538, 10, -4 }, { 135962, 10, -4 }, { 71225, 10, -4 }, { 121104, 10, -4 }, { 13786, 10, -3 }, { 123303, 10, -4 }, { 69027, 10, -4 }, { 8357, 10, -3 }, { 134307, 10, -4 }, { 9975, 10, -3 }, { 116036, 10, -4 }, { 135682, 10, -4 }, { 4269, 10, -3 }, { 94767, 10, -4 }, { 77161, 10, -4 }, { 63959, 10, -4 }, { 8223, 10, -3 }, { 118361, 10, -4 }, { 5135, 10, -3 }, { 103428, 10, -4 }, { 127021, 10, -4 }, { 3403, 10, -3 }, { 86107, 10, -4 }, { 118361, 10, -4 }, { 25369, 10, -4 }, { 77447, 10, -4 }, { 123361, 10, -4 }, { 113361, 10, -4 }, { 126451, 10, -4 }, { 75837, 10, -4 }, { 118361, 10, -4 }, { 69146, 10, -4 }, { 70837, 10, -4 }, { 6001, 10, -3 }, { 107483, 10, -4 }, { 122915, 10, -4 }, { 127915, 10, -4 }, { 121223, 10, -4 }, { 112088, 10, -4 }, { 74904, 10, -4 }, { 126982, 10, -4 }, { 109701, 10, -4 }, { 127021, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 103428, 10, -4 }, { 94767, 10, -4 }, { 109701, 10, -4 }, { 4269, 10, -3 }, { 118361, 10, -4 }, { 3403, 10, -3 }, { 94767, 10, -4 }, { 86107, 10, -4 }, { 120546, 10, -4 }, { 107237, 10, -4 }, { 130835, 10, -4 }, { 78059, 10, -4 }, { 123885, 10, -4 }, { 64328, 10, -4 }, { 66935, 10, -4 }, { 54811, 10, -4 }, { 105774, 10, -4 }, { 113056, 10, -4 }, { 119013, 10, -4 }, { 131291, 10, -4 }, { 127212, 10, -4 }, { 106888, 10, -4 }, { 80044, 10, -4 }, { 79211, 10, -4 }, { 132122, 10, -4 }, { 131289, 10, -4 }, { 140569, 10, -4 }, { 66617, 10, -4 }, { 104332, 10, -4 }, { 140382, 10, -4 }, { 129199, 10, -4 }, { 5672, 10, -3 }, { 108797, 10, -4 }, { 104332, 10, -4 }, { 84218, 10, -4 }, { 139323, 10, -4 }, { 4269, 10, -3 }, { 94767, 10, -4 }, { 112992, 10, -4 }, { 12373, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 73517, 10, -4 }, { 58943, 10, -4 }, { 77447, 10, -4 }, { 72078, 10, -4 } }, y { { -3474, 10, -4 }, { -5564, 10, -4 }, { 24503, 10, -4 }, { 21172, 10, -4 }, { -3937, 10, -4 }, { 3571, 10, -4 }, { -11564, 10, -4 }, { -34004, 10, -4 }, { 4616, 10, -4 }, { 24262, 10, -4 }, { -27732, 10, -4 }, { -147, 10, -2 }, { -41631, 10, -4 }, { -57799, 10, -4 }, { 15367, 10, -4 }, { 2404, 10, -4 }, { -9632, 10, -4 }, { -9352, 10, -4 }, { -1497, 10, -4 }, { 3705, 10, -3 }, { -3883, 10, -4 }, { -3395, 10, -3 }, { 33638, 10, -4 }, { 2857, 10, -3 }, { 20435, 10, -4 }, { 3705, 10, -3 }, { -18883, 10, -4 }, { -4895, 10, -3 }, { 5205, 10, -3 }, { -18883, 10, -4 }, { -4895, 10, -3 }, { 6705, 10, -3 }, { -33883, 10, -4 }, { -6395, 10, -3 }, { 11661, 10, -4 }, { 11661, 10, -4 }, { 21172, 10, -4 }, { -10519, 10, -4 }, { 2705, 10, -3 }, { -1795, 10, -3 }, { -1858, 10, -4 }, { -13883, 10, -4 }, { 3571, 10, -4 }, { -31925, 10, -4 }, { -40586, 10, -4 }, { -48017, 10, -4 }, { -4395, 10, -3 }, { 7277, 10, -4 }, { -2279, 10, -3 }, { 4205, 10, -3 }, { 4205, 10, -3 }, { -28883, 10, -4 }, { -13883, 10, -4 }, { -5895, 10, -3 }, { -4395, 10, -3 }, { 5205, 10, -3 }, { -33883, 10, -4 }, { 5705, 10, -3 }, { -28883, 10, -4 }, { -6395, 10, -3 }, { -5895, 10, -3 }, { 6137, 10, -4 }, { 12631, 10, -4 }, { 16788, 10, -4 }, { -16307, 10, -4 }, { 29864, 10, -4 }, { -21852, 10, -4 }, { 296, 10, -3 }, { -10506, 10, -4 }, { -2389, 10, -4 }, { 853, 10, -4 }, { -27107, 10, -4 }, { -35386, 10, -4 }, { -49622, 10, -4 }, { -40573, 10, -4 }, { 381, 10, -3 }, { 11737, 10, -4 }, { -26257, 10, -4 }, { -1833, 10, -3 }, { 20113, 10, -4 }, { -3188, 10, -3 }, { 3895, 10, -3 }, { -47295, 10, -4 }, { -59714, 10, -4 }, { -31983, 10, -4 }, { -6205, 10, -3 }, { 5515, 10, -3 }, { 857, 10, -3 }, { -5987, 10, -4 }, { -40083, 10, -4 }, { -7015, 10, -3 }, { 7015, 10, -3 }, { 7015, 10, -3 }, { -30783, 10, -4 }, { -40083, 10, -4 }, { 38654, 10, -4 }, { 24926, 10, -4 }, { -7015, 10, -3 }, { -6085, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, 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, 44, 45, 46, 47, 50, 52, 54, 56, 57, 60 }, aid2 { 50, 51, 52, 53, 54, 55, 51, 58, 53, 59, 55, 61, 6, 43, 10, 7, 26, 11, 48, 27, 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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S ,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me thoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymeth yl)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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S, 4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydrox yphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethy l)-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 "[(2R,3S,4R,5R)-5-(4-amino-2-ox opyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ox opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydr oxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4- hydroxy-2-(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 "[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S, 4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydrox yphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethy l)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 "[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl) -3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidany l)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phos phonooxymethyl)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 "[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3 S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymet hyl)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/C27H38N9O22P3/c28-13-1-4-34(25(41)31-13)22-17(38) 16(37)10(54-22)7-52-60(47,48)58-21-12(56-24(19(21)40)36-6-3-15(30)33-27(36)43) 9-53-61(49,50)57-20-11(8-51-59(44,45)46)55-23(18(20)39)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)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IKLBPEYVGWFRLB-GDDMVZOWSA-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(OC(C3O)N4C=CC(= NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=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)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[ C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@ @H]5O)N6C=CC(=NC6=O)N)COP(=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 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }