PC-Compounds ::= { { id { id cid 54600312 }, 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 }, element { k, 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, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 20, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 45, 46, 46, 48, 48, 50, 50, 52, 52, 53, 53, 54, 54, 56, 56 }, aid2 { 6, 11, 16, 18, 8, 10, 17, 19, 33, 35, 38, 39, 32, 40, 44, 36, 34, 77, 42, 45, 37, 78, 41, 80, 43, 81, 46, 84, 87, 88, 47, 49, 51, 55, 57, 58, 35, 47, 48, 39, 49, 50, 44, 51, 52, 47, 55, 85, 49, 57, 89, 51, 58, 91, 33, 34, 59, 42, 60, 35, 61, 62, 37, 38, 63, 39, 64, 46, 65, 66, 41, 45, 67, 43, 68, 69, 70, 44, 71, 72, 73, 74, 75, 76, 53, 79, 54, 82, 56, 83, 55, 86, 57, 90, 58, 92 }, 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, 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, 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 32, above 6, top 33, bottom 34, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 4, top 32, bottom 42, below 60, parity any, type tetrahedral }, tetrahedral { center 34, above 9, top 32, bottom 35, below 61, parity any, type tetrahedral }, tetrahedral { center 35, above 4, top 26, bottom 34, below 62, parity any, type tetrahedral }, tetrahedral { center 36, above 8, top 37, bottom 38, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 12, top 36, bottom 39, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 5, top 36, bottom 46, below 65, parity any, type tetrahedral }, tetrahedral { center 39, above 5, top 27, bottom 37, below 66, parity any, type tetrahedral }, tetrahedral { center 40, above 7, top 41, bottom 45, 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 14, top 41, bottom 44, below 71, parity any, type tetrahedral }, tetrahedral { center 44, above 7, top 28, bottom 43, below 72, 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 }, conformers { { x { { 1352, 10, -2 }, { 15398, 10, -4 }, { 48909, 10, -4 }, { 30298, 10, -4 }, { 79514, 10, -4 }, { 1133, 10, -3 }, { 27436, 10, -4 }, { 54787, 10, -4 }, { 4608, 10, -4 }, { 43031, 10, -4 }, { 19465, 10, -4 }, { 69344, 10, -4 }, { 2709, 10, -4 }, { 17267, 10, -4 }, { 71543, 10, -4 }, { 6262, 10, -4 }, { 56999, 10, -4 }, { 24533, 10, -4 }, { 40819, 10, -4 }, { 39529, 10, -4 }, { 80559, 10, -4 }, { 28481, 10, -4 }, { 22208, 10, -4 }, { 1152, 10, -2 }, { 63122, 10, -4 }, { 22208, 10, -4 }, { 89219, 10, -4 }, { 37142, 10, -4 }, { 30868, 10, -4 }, { 9788, 10, -3 }, { 45802, 10, -4 }, { 17208, 10, -4 }, { 27208, 10, -4 }, { 14118, 10, -4 }, { 22208, 10, -4 }, { 64732, 10, -4 }, { 71424, 10, -4 }, { 69732, 10, -4 }, { 80559, 10, -4 }, { 17655, 10, -4 }, { 12655, 10, -4 }, { 33086, 10, -4 }, { 19346, 10, -4 }, { 28481, 10, -4 }, { 13587, 10, -4 }, { 65665, 10, -4 }, { 30868, 10, -4 }, { 13548, 10, -4 }, { 89219, 10, -4 }, { 9788, 10, -3 }, { 37142, 10, -4 }, { 45802, 10, -4 }, { 13548, 10, -4 }, { 10654, 10, -3 }, { 22208, 10, -4 }, { 54462, 10, -4 }, { 10654, 10, -3 }, { 54462, 10, -4 }, { 20023, 10, -4 }, { 33332, 10, -4 }, { 13148, 10, -4 }, { 27732, 10, -4 }, { 61356, 10, -4 }, { 65435, 10, -4 }, { 73634, 10, -4 }, { 80234, 10, -4 }, { 21556, 10, -4 }, { 9278, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 13357, 10, -4 }, { 28157, 10, -4 }, { 928, 10, -3 }, { 8447, 10, -4 }, { 61358, 10, -4 }, { 60525, 10, -4 }, { 0, 10, 0 }, { 63448, 10, -4 }, { 8179, 10, -4 }, { 188, 10, -4 }, { 1137, 10, -3 }, { 9788, 10, -3 }, { 45802, 10, -4 }, { 69021, 10, -4 }, { 36238, 10, -4 }, { 8179, 10, -4 }, { 1246, 10, -4 }, { 56351, 10, -4 }, { 9788, 10, -3 }, { 111909, 10, -4 }, { 45802, 10, -4 }, { 59832, 10, -4 } }, y { { 661, 10, -2 }, { 64585, 10, -4 }, { 66676, 10, -4 }, { 91322, 10, -4 }, { 66212, 10, -4 }, { 73721, 10, -4 }, { 36145, 10, -4 }, { 58586, 10, -4 }, { 94412, 10, -4 }, { 74766, 10, -4 }, { 5545, 10, -3 }, { 42418, 10, -4 }, { 28519, 10, -4 }, { 12351, 10, -4 }, { 85517, 10, -4 }, { 60518, 10, -4 }, { 72554, 10, -4 }, { 68653, 10, -4 }, { 60798, 10, -4 }, { 107199, 10, -4 }, { 36267, 10, -4 }, { 62, 10, -2 }, { 137199, 10, -4 }, { 36267, 10, -4 }, { 62, 10, -2 }, { 107199, 10, -4 }, { 51267, 10, -4 }, { 212, 10, -2 }, { 122199, 10, -4 }, { 36267, 10, -4 }, { 62, 10, -2 }, { 81811, 10, -4 }, { 81811, 10, -4 }, { 91322, 10, -4 }, { 972, 10, -2 }, { 59631, 10, -4 }, { 522, 10, -2 }, { 68291, 10, -4 }, { 56267, 10, -4 }, { 38224, 10, -4 }, { 29564, 10, -4 }, { 73721, 10, -4 }, { 22133, 10, -4 }, { 262, 10, -2 }, { 4736, 10, -3 }, { 77427, 10, -4 }, { 112199, 10, -4 }, { 112199, 10, -4 }, { 41267, 10, -4 }, { 56267, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 122199, 10, -4 }, { 51267, 10, -4 }, { 127199, 10, -4 }, { 212, 10, -2 }, { 41267, 10, -4 }, { 112, 10, -2 }, { 76287, 10, -4 }, { 82781, 10, -4 }, { 97445, 10, -4 }, { 100014, 10, -4 }, { 64831, 10, -4 }, { 50595, 10, -4 }, { 7311, 10, -3 }, { 50076, 10, -4 }, { 43043, 10, -4 }, { 34764, 10, -4 }, { 71003, 10, -4 }, { 67761, 10, -4 }, { 20528, 10, -4 }, { 20008, 10, -4 }, { 5182, 10, -3 }, { 43893, 10, -4 }, { 81887, 10, -4 }, { 7396, 10, -3 }, { 90263, 10, -4 }, { 40502, 10, -4 }, { 109099, 10, -4 }, { 22855, 10, -4 }, { 10435, 10, -4 }, { 62467, 10, -4 }, { 324, 10, -2 }, { 91181, 10, -4 }, { 125299, 10, -4 }, { 125299, 10, -4 }, { 64162, 10, -4 }, { 7872, 10, -3 }, { 30067, 10, -4 }, { 54367, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 } }, 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 { 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 48, 50, 52, 53, 54, 56 }, aid2 { 47, 48, 49, 50, 51, 52, 47, 55, 49, 57, 51, 58, 6, 42, 9, 26, 8, 12, 46, 27, 45, 13, 14, 28, 53, 54, 56, 55, 57, 58 } } } } } }, charge 1, 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 { 185, 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 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 '00000371F07BBE030040000000000000000000000001224480002040 80000000000000000000001E00100820000814E18006010003C007108840215650808000000002 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 "potassium;[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetra hydrofuran-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hy droxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-t etrahydrofuran-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 "potassium;[5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxo lanyl]methyl [5-(2,4-dioxo-1-pyrimidinyl)-2-[[[5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hy droxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-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 "potassium;[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan -2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hy droxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-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 "potassium;[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan -2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hy droxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-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 "potassium;[5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[5- [2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-ox idanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-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 "potassium;[5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetr ahydrofuran-2-yl]methyl [5-(2,4-diketopyrimidin-1-yl)-2-[[[5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-m ethylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetra hydrofuran-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/C27H34N6O22P2.K/c34-7-10-20(18(40)23(51-10)32-5-2 -14(36)29-26(32)43)54-57(47,48)50-9-12-21(19(41)24(53-12)33-6-3-15(37)30-27(33 )44)55-56(45,46)49-8-11-16(38)17(39)22(52-11)31-4-1-13(35)28-25(31)42;/h1-6,10 -12,16-24,34,38-41H,7-9H2,(H,45,46)(H,47,48)(H,28,35,42)(H,29,36,43)(H,30,37,4 4);/q;+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QBYHTVJKRPNVFM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "895.08384721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H34KN6O22P2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "895.6" }, { 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)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(= O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)O)O.[K+]" }, { 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)OC3C(OC(C3O)N4C=CC(= O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)O)O.[K+]" }, { 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 { 389, 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 "895.08384721" } }, count { heavy-atom 58, 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 2, tautomers -1 } } }