PC-Compounds ::= { { id { id cid 59918270 }, 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 }, element { p, p, p, p, na, na, na, na, 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 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 21, value -1 }, { aid 22, value -1 }, { aid 28, value -1 }, { aid 29, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 25, 26, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 47, 47, 49, 49, 50, 50, 51, 51 }, aid2 { 15, 19, 21, 23, 16, 20, 22, 24, 19, 27, 28, 30, 20, 27, 29, 31, 21, 22, 28, 29, 40, 42, 41, 43, 36, 66, 37, 67, 38, 68, 39, 69, 44, 45, 46, 48, 52, 53, 42, 46, 47, 43, 48, 49, 46, 52, 72, 48, 53, 74, 37, 40, 54, 42, 55, 39, 41, 56, 43, 57, 44, 58, 45, 59, 60, 61, 62, 63, 64, 65, 50, 70, 51, 71, 52, 73, 53, 75 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, ionic, ionic, ionic, ionic, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 36, above 11, top 37, bottom 40, below 54, parity any, type tetrahedral }, tetrahedral { center 37, above 12, top 36, bottom 42, below 55, parity any, type tetrahedral }, tetrahedral { center 38, above 13, top 39, bottom 41, below 56, parity any, type tetrahedral }, tetrahedral { center 39, above 14, top 38, bottom 43, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 9, top 36, bottom 44, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 10, top 38, bottom 45, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 9, top 32, bottom 37, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 10, top 33, bottom 39, below 61, 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 }, conformers { { x { { 116378, 10, -4 }, { 68909, 10, -4 }, { 100555, 10, -4 }, { 84732, 10, -4 }, { 109333, 10, -4 }, { 75954, 10, -4 }, { 1076, 10, -2 }, { 77687, 10, -4 }, { 148838, 10, -4 }, { 50298, 10, -4 }, { 143079, 10, -4 }, { 16436, 10, -3 }, { 3133, 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 }, { 192614, 10, -4 }, { 42208, 10, -4 }, { 94677, 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 }, { 156928, 10, -4 }, { 37208, 10, -4 }, { 34118, 10, -4 }, { 142147, 10, -4 }, { 47208, 10, -4 }, { 157973, 10, -4 }, { 42208, 10, -4 }, { 132201, 10, -4 }, { 53086, 10, -4 }, { 166634, 10, -4 }, { 175294, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 183954, 10, -4 }, { 33548, 10, -4 }, { 183954, 10, -4 }, { 42208, 10, -4 }, { 140955, 10, -4 }, { 155323, 10, -4 }, { 31085, 10, -4 }, { 29734, 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 }, { 163071, 10, -4 }, { 33852, 10, -4 }, { 2, 10, 0 }, { 175294, 10, -4 }, { 28179, 10, -4 }, { 175294, 10, -4 }, { 189324, 10, -4 }, { 56238, 10, -4 }, { 28179, 10, -4 } }, y { { -28047, 10, -4 }, { -6913, 10, -4 }, { -21002, 10, -4 }, { -13958, 10, -4 }, { -4387, 10, -3 }, { 891, 10, -3 }, { -5179, 10, -4 }, { -2978, 10, -3 }, { -41478, 10, -4 }, { 17733, 10, -4 }, { -16251, 10, -4 }, { -20774, 10, -4 }, { 132, 10, -4 }, { 20823, 10, -4 }, { -27002, 10, -4 }, { 1178, 10, -4 }, { -57411, 10, -4 }, { 33611, 10, -4 }, { -29092, 10, -4 }, { -15003, 10, -4 }, { -37992, 10, -4 }, { -1035, 10, -4 }, { -18102, 10, -4 }, { -1279, 10, -3 }, { -57411, 10, -4 }, { 63611, 10, -4 }, { -12912, 10, -4 }, { -15124, 10, -4 }, { -23903, 10, -4 }, { -2688, 10, -3 }, { -4012, 10, -4 }, { -42411, 10, -4 }, { 33611, 10, -4 }, { -57411, 10, -4 }, { 48611, 10, -4 }, { -25387, 10, -4 }, { -27466, 10, -4 }, { 8222, 10, -4 }, { 17733, 10, -4 }, { -34047, 10, -4 }, { 8222, 10, -4 }, { -37411, 10, -4 }, { 23611, 10, -4 }, { -35092, 10, -4 }, { 132, 10, -4 }, { -52411, 10, -4 }, { -37411, 10, -4 }, { 38611, 10, -4 }, { 38611, 10, -4 }, { -42411, 10, -4 }, { 48611, 10, -4 }, { -52411, 10, -4 }, { 53611, 10, -4 }, { -25062, 10, -4 }, { -21477, 10, -4 }, { 9192, 10, -4 }, { 13349, 10, -4 }, { -39835, 10, -4 }, { 9192, 10, -4 }, { -43602, 10, -4 }, { 26426, 10, -4 }, { -3781, 10, -3 }, { -41052, 10, -4 }, { -2586, 10, -4 }, { -5828, 10, -4 }, { -11235, 10, -4 }, { -1471, 10, -3 }, { -5532, 10, -4 }, { 16675, 10, -4 }, { -31211, 10, -4 }, { 35511, 10, -4 }, { -63611, 10, -4 }, { -39311, 10, -4 }, { 51711, 10, -4 }, { 51711, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 42, 43, 47, 49, 50, 51 }, aid2 { 46, 47, 48, 49, 46, 52, 48, 53, 11, 12, 13, 14, 44, 45, 32, 33, 50, 51, 52, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 151, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BBE338000000000000000000000000001224000002040 00000000000000000000001E00100820000814E18006010003C007108840215650808000000002 000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d ihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]met hoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-d ihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxido phosphoryl]oxy-oxidophosphoryl] phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxo pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl ]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d ihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido phosphoryl]oxy-oxidophosphoryl] phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidi n-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2 -yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetrasodium;[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4- dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me thoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(2 7)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);;;;/q;4*+1/p-4/t7-,8-,1 1?,12?,13+,14?,15-,16-;;;;/m1..../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OWTGMPPCCUSXIP-BQHAZZAJSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "877.9216081" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22N4Na4O23P4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "878.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O )([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@H](C([C@H](O2)COP(=O)([O-])OP(=O )([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O. [Na+].[Na+].[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 405, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "877.9216081" } }, count { heavy-atom 53, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }