PC-Compounds ::= { { id { id cid 44288130 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 15, 16, 17, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 10, 12, 16, 18, 11, 13, 17, 19, 12, 13, 22, 23, 32, 34, 33, 35, 28, 58, 29, 59, 30, 60, 31, 61, 36, 37, 38, 39, 68, 69, 44, 45, 70, 34, 38, 40, 35, 39, 41, 38, 44, 64, 39, 45, 65, 30, 32, 46, 31, 33, 47, 34, 48, 35, 49, 36, 50, 37, 51, 52, 53, 54, 55, 56, 57, 42, 62, 43, 63, 44, 66, 45, 67 }, 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, double, double, single, single, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 6, top 30, bottom 32, below 46, parity any, type tetrahedral }, tetrahedral { center 29, above 7, top 31, bottom 33, below 47, parity any, type tetrahedral }, tetrahedral { center 30, above 8, top 28, bottom 34, below 48, parity any, type tetrahedral }, tetrahedral { center 31, above 9, top 29, bottom 35, below 49, parity any, type tetrahedral }, tetrahedral { center 32, above 4, top 28, bottom 36, below 50, parity any, type tetrahedral }, tetrahedral { center 33, above 5, top 29, bottom 37, below 51, parity any, type tetrahedral }, tetrahedral { center 34, above 4, top 24, bottom 30, below 52, parity any, type tetrahedral }, tetrahedral { center 35, above 5, top 25, bottom 31, below 53, 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 }, conformers { { x { { 100555, 10, -4 }, { 68909, 10, -4 }, { 84732, 10, -4 }, { 132256, 10, -4 }, { 50298, 10, -4 }, { 109655, 10, -4 }, { 3133, 10, -3 }, { 127256, 10, -4 }, { 24608, 10, -4 }, { 106433, 10, -4 }, { 63031, 10, -4 }, { 94677, 10, -4 }, { 74787, 10, -4 }, { 139505, 10, -4 }, { 59529, 10, -4 }, { 108645, 10, -4 }, { 76999, 10, -4 }, { 92465, 10, -4 }, { 60819, 10, -4 }, { 173389, 10, -4 }, { 42208, 10, -4 }, { 85778, 10, -4 }, { 83687, 10, -4 }, { 144857, 10, -4 }, { 42208, 10, -4 }, { 156447, 10, -4 }, { 50868, 10, -4 }, { 119166, 10, -4 }, { 37208, 10, -4 }, { 127256, 10, -4 }, { 34118, 10, -4 }, { 122256, 10, -4 }, { 47208, 10, -4 }, { 135346, 10, -4 }, { 42208, 10, -4 }, { 116378, 10, -4 }, { 53086, 10, -4 }, { 146936, 10, -4 }, { 50868, 10, -4 }, { 152288, 10, -4 }, { 33548, 10, -4 }, { 161799, 10, -4 }, { 33548, 10, -4 }, { 163878, 10, -4 }, { 42208, 10, -4 }, { 114782, 10, -4 }, { 31085, 10, -4 }, { 13278, 10, -3 }, { 33148, 10, -4 }, { 125071, 10, -4 }, { 53332, 10, -4 }, { 13973, 10, -3 }, { 36684, 10, -4 }, { 121951, 10, -4 }, { 114669, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 108366, 10, -4 }, { 33852, 10, -4 }, { 121887, 10, -4 }, { 2, 10, 0 }, { 150999, 10, -4 }, { 28179, 10, -4 }, { 157736, 10, -4 }, { 56238, 10, -4 }, { 166406, 10, -4 }, { 28179, 10, -4 }, { 107997, 10, -4 }, { 76351, 10, -4 }, { 80762, 10, -4 } }, y { { -18971, 10, -4 }, { -4881, 10, -4 }, { -11926, 10, -4 }, { -34106, 10, -4 }, { 19765, 10, -4 }, { -46706, 10, -4 }, { 2164, 10, -4 }, { -59494, 10, -4 }, { 22855, 10, -4 }, { -27061, 10, -4 }, { 3209, 10, -4 }, { -1088, 10, -3 }, { -12971, 10, -4 }, { -63179, 10, -4 }, { 35643, 10, -4 }, { -13093, 10, -4 }, { 997, 10, -4 }, { -24848, 10, -4 }, { -10759, 10, -4 }, { -55977, 10, -4 }, { 65643, 10, -4 }, { -21871, 10, -4 }, { -1981, 10, -4 }, { -46706, 10, -4 }, { 35643, 10, -4 }, { -59578, 10, -4 }, { 50643, 10, -4 }, { -43616, 10, -4 }, { 10254, 10, -4 }, { -49494, 10, -4 }, { 19765, 10, -4 }, { -34106, 10, -4 }, { 10254, 10, -4 }, { -43616, 10, -4 }, { 25643, 10, -4 }, { -26016, 10, -4 }, { 2164, 10, -4 }, { -56488, 10, -4 }, { 40643, 10, -4 }, { -40015, 10, -4 }, { 40643, 10, -4 }, { -43105, 10, -4 }, { 50643, 10, -4 }, { -52887, 10, -4 }, { 55643, 10, -4 }, { -39232, 10, -4 }, { 11224, 10, -4 }, { -52309, 10, -4 }, { 25888, 10, -4 }, { -28582, 10, -4 }, { 11224, 10, -4 }, { -39232, 10, -4 }, { 28457, 10, -4 }, { -23298, 10, -4 }, { -20056, 10, -4 }, { -554, 10, -4 }, { -3796, 10, -4 }, { -52771, 10, -4 }, { -35, 10, -2 }, { -62594, 10, -4 }, { 18706, 10, -4 }, { -33951, 10, -4 }, { 37543, 10, -4 }, { -65643, 10, -4 }, { 53743, 10, -4 }, { -38957, 10, -4 }, { 53743, 10, -4 }, { -6927, 10, -4 }, { 7163, 10, -4 }, { -25515, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40, 41, 42, 43 }, aid2 { 38, 40, 39, 41, 38, 44, 39, 45, 6, 7, 8, 9, 36, 37, 24, 25, 42, 43, 44, 45 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 132, 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 20 }, { 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 9 }, { 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 12 }, { 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 '00000371E07BBE030000000000000000000000000001224000002040 00000000000000000000001E00100820000814E18006010003C007108840215650808000000002 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 "bis[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrof uran-2-yl]methoxy-hydroxy-phosphoryl] 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 "bis[[5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl] methoxy-hydroxyphosphoryl] 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 "bis[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] 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 "bis[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl] methoxy-hydroxyphosphoryl] 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 "bis[[5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxid anyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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 "bis[[5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydro furan-2-yl]methoxy-hydroxy-phosphoryl] 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/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11 (25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)2 2-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36 )(H,19,23,29)(H,20,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPNWHMPVXHYIKN-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 { -8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "710.02750019" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H25N4O20P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "710.3" }, { 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)OP(=O)(O)OP(=O)(O)OC C3C(C(C(O3)N4C=CC(=O)NC4=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)OP(=O)(O)OP(=O)(O)OC C3C(C(C(O3)N4C=CC(=O)NC4=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 { 347, 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 "710.02750019" } }, count { heavy-atom 45, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }