PC-Compounds ::= { { id { id cid 56947097 }, 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 }, element { p, 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, 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 }, charge { { aid 17, value -1 }, { aid 18, value -1 }, { aid 22, value -1 }, { aid 23, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 22, 23, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 46, 46, 47, 47 }, aid2 { 11, 15, 17, 19, 12, 16, 18, 20, 15, 21, 24, 26, 16, 21, 25, 27, 36, 38, 37, 39, 32, 62, 33, 63, 34, 64, 35, 65, 40, 41, 44, 45, 48, 49, 70, 71, 38, 42, 44, 39, 43, 45, 44, 48, 45, 49, 34, 36, 50, 35, 37, 51, 38, 52, 39, 53, 40, 54, 41, 55, 56, 57, 58, 59, 60, 61, 46, 66, 47, 67, 48, 68, 49, 69 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, 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 32, above 7, top 34, bottom 36, below 50, parity any, type tetrahedral }, tetrahedral { center 33, above 8, top 35, bottom 37, below 51, parity any, type tetrahedral }, tetrahedral { center 34, above 9, top 32, bottom 38, below 52, parity any, type tetrahedral }, tetrahedral { center 35, above 10, top 33, bottom 39, below 53, parity any, type tetrahedral }, tetrahedral { center 36, above 5, top 32, bottom 40, below 54, parity any, type tetrahedral }, tetrahedral { center 37, above 6, top 33, bottom 41, below 55, parity any, type tetrahedral }, tetrahedral { center 38, above 5, top 28, bottom 34, below 56, parity any, type tetrahedral }, tetrahedral { center 39, above 6, top 29, bottom 35, below 57, 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 }, conformers { { x { { 116378, 10, -4 }, { 68909, 10, -4 }, { 100555, 10, -4 }, { 84732, 10, -4 }, { 148838, 10, -4 }, { 50298, 10, -4 }, { 143079, 10, -4 }, { 3133, 10, -3 }, { 16436, 10, -3 }, { 24608, 10, -4 }, { 126324, 10, -4 }, { 63031, 10, -4 }, { 157973, 10, -4 }, { 59529, 10, -4 }, { 106433, 10, -4 }, { 74787, 10, -4 }, { 117424, 10, -4 }, { 76999, 10, -4 }, { 115333, 10, -4 }, { 60819, 10, -4 }, { 94677, 10, -4 }, { 192614, 10, -4 }, { 42208, 10, -4 }, { 108645, 10, -4 }, { 85778, 10, -4 }, { 92465, 10, -4 }, { 83687, 10, -4 }, { 166634, 10, -4 }, { 42208, 10, -4 }, { 175294, 10, -4 }, { 50868, 10, -4 }, { 147147, 10, -4 }, { 37208, 10, -4 }, { 156928, 10, -4 }, { 34118, 10, -4 }, { 142147, 10, -4 }, { 47208, 10, -4 }, { 157973, 10, -4 }, { 42208, 10, -4 }, { 132201, 10, -4 }, { 53086, 10, -4 }, { 175294, 10, -4 }, { 33548, 10, -4 }, { 166634, 10, -4 }, { 50868, 10, -4 }, { 183954, 10, -4 }, { 33548, 10, -4 }, { 183954, 10, -4 }, { 42208, 10, -4 }, { 140955, 10, -4 }, { 31085, 10, -4 }, { 155323, 10, -4 }, { 33148, 10, -4 }, { 139925, 10, -4 }, { 53332, 10, -4 }, { 157649, 10, -4 }, { 36684, 10, -4 }, { 126629, 10, -4 }, { 13391, 10, -3 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 146724, 10, -4 }, { 33852, 10, -4 }, { 163071, 10, -4 }, { 2, 10, 0 }, { 175294, 10, -4 }, { 28179, 10, -4 }, { 189324, 10, -4 }, { 28179, 10, -4 }, { 107997, 10, -4 }, { 80762, 10, -4 } }, y { { -31147, 10, -4 }, { -10013, 10, -4 }, { -24102, 10, -4 }, { -17058, 10, -4 }, { -44578, 10, -4 }, { 14633, 10, -4 }, { -19351, 10, -4 }, { -2968, 10, -4 }, { -23874, 10, -4 }, { 17723, 10, -4 }, { -30102, 10, -4 }, { -1922, 10, -4 }, { -60511, 10, -4 }, { 30511, 10, -4 }, { -32192, 10, -4 }, { -18103, 10, -4 }, { -41092, 10, -4 }, { -4135, 10, -4 }, { -21202, 10, -4 }, { -1589, 10, -3 }, { -16012, 10, -4 }, { -60511, 10, -4 }, { 60511, 10, -4 }, { -18224, 10, -4 }, { -27003, 10, -4 }, { -2998, 10, -3 }, { -7112, 10, -4 }, { -45511, 10, -4 }, { 30511, 10, -4 }, { -60511, 10, -4 }, { 45511, 10, -4 }, { -28487, 10, -4 }, { 5122, 10, -4 }, { -30566, 10, -4 }, { 14633, 10, -4 }, { -37147, 10, -4 }, { 5122, 10, -4 }, { -40511, 10, -4 }, { 20511, 10, -4 }, { -38192, 10, -4 }, { -2968, 10, -4 }, { -40511, 10, -4 }, { 35511, 10, -4 }, { -55511, 10, -4 }, { 35511, 10, -4 }, { -45511, 10, -4 }, { 45511, 10, -4 }, { -55511, 10, -4 }, { 50511, 10, -4 }, { -28162, 10, -4 }, { 6092, 10, -4 }, { -24577, 10, -4 }, { 20757, 10, -4 }, { -42935, 10, -4 }, { 6092, 10, -4 }, { -46702, 10, -4 }, { 23326, 10, -4 }, { -4091, 10, -3 }, { -44152, 10, -4 }, { -5686, 10, -4 }, { -8928, 10, -4 }, { -14335, 10, -4 }, { -8632, 10, -4 }, { -1781, 10, -3 }, { 13575, 10, -4 }, { -34311, 10, -4 }, { 32411, 10, -4 }, { -42411, 10, -4 }, { 48611, 10, -4 }, { -12058, 10, -4 }, { -30647, 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 { 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 46, 47 }, aid2 { 42, 44, 43, 45, 44, 48, 45, 49, 7, 8, 9, 10, 40, 41, 28, 29, 46, 47, 48, 49 } } } } } }, charge -4, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 15, 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 23 }, { 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 6 }, { 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 '00000371E07BBE038000000000000000000000000001224000002040 00000000000000000000001E00000820000814E18006010003000710A840206654800000000002 000800001800108314020080000E4000070602130000F030020000000000000000000000000000 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 "[[[[3,4-dihydroxy-5-(4-oxido-2-oxo-pyrimidin-1-yl)tetrahyd rofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosp horyl] [3,4-dihydroxy-5-(4-oxido-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 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 "[[[[3,4-dihydroxy-5-(4-oxido-2-oxo-1-pyrimidinyl)-2-oxolan yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(4-oxido-2-oxo-1-pyrimidinyl)-2-oxolanyl]methyl 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 "[[[[3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2- yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 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 "[[[[3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2- yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 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 "[[[oxidanidyl-[[5-(4-oxidanidyl-2-oxidanylidene-pyrimidin- 1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]phosphoryl]oxy-oxidanyl-phosphoryl] oxy-oxidanyl-phosphoryl] [5-(4-oxidanidyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl ]methyl 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 "[[[[3,4-dihydroxy-5-(2-keto-4-oxido-pyrimidin-1-yl)tetrahy drofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phos phoryl] [3,4-dihydroxy-5-(2-keto-4-oxido-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 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/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11 (25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14( 28)16(42-8)22-4-2-10(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,37,38)(H,19,23,29)(H,20,24,30)/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NMLMACJWHPHKGR-UHFFFAOYSA-J" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -73, 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 "785.96253095" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22N4O23P4-4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "786.3" }, { 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)N=C1[O-])C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O )(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=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=C1[O-])C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O )(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=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 { 412, 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 "785.96253095" } }, count { heavy-atom 49, 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 } } }