PC-Compounds ::= { { id { id cid 70674287 }, 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 }, element { k, f, 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, 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 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 24, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 3, 34, 23, 20, 24, 26, 29, 25, 56, 57, 58, 59, 16, 24, 42, 17, 20, 22, 17, 21, 25, 27, 46, 15, 26, 29, 17, 18, 19, 36, 37, 38, 39, 40, 41, 23, 23, 25, 43, 44, 45, 26, 28, 47, 48, 30, 31, 35, 32, 49, 33, 50, 34, 51, 34, 52, 53, 54, 55 }, order { ionic, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 30739, 10, -4 }, { 100021, 10, -4 }, { 39399, 10, -4 }, { 39399, 10, -4 }, { 9136, 10, -3 }, { 109156, 10, -4 }, { 48059, 10, -4 }, { 5369, 10, -4 }, { 81349, 10, -4 }, { 827, 10, -2 }, { 5672, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 101066, 10, -4 }, { 110848, 10, -4 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 7904, 10, -3 }, { 6904, 10, -3 }, { 48059, 10, -4 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 9136, 10, -3 }, { 5672, 10, -3 }, { 100021, 10, -4 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 115848, 10, -4 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 125793, 10, -4 }, { 84409, 10, -4 }, { 8214, 10, -3 }, { 73671, 10, -4 }, { 63671, 10, -4 }, { 6594, 10, -3 }, { 74409, 10, -4 }, { 827, 10, -2 }, { 5052, 10, -3 }, { 5672, 10, -3 }, { 6292, 10, -3 }, { 70749, 10, -4 }, { 63259, 10, -4 }, { 59274, 10, -4 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 9673, 10, -3 }, { 827, 10, -2 }, { 126441, 10, -4 }, { 131959, 10, -4 }, { 125145, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 86718, 10, -4 }, { 75979, 10, -4 } }, y { { 32024, 10, -4 }, { 82024, 10, -4 }, { 37024, 10, -4 }, { 17024, 10, -4 }, { 27024, 10, -4 }, { 16092, 10, -4 }, { 52024, 10, -4 }, { 54112, 10, -4 }, { 108224, 10, -4 }, { 12024, 10, -4 }, { 17024, 10, -4 }, { 32024, 10, -4 }, { 52024, 10, -4 }, { 2079, 10, -4 }, { 0, 10, 0 }, { 17024, 10, -4 }, { 22024, 10, -4 }, { 25685, 10, -4 }, { 8364, 10, -4 }, { 22024, 10, -4 }, { 37024, 10, -4 }, { 7024, 10, -4 }, { 32024, 10, -4 }, { 17024, 10, -4 }, { 47024, 10, -4 }, { 12024, 10, -4 }, { 62024, 10, -4 }, { 67024, 10, -4 }, { 866, 10, -3 }, { 62024, 10, -4 }, { 77024, 10, -4 }, { 67024, 10, -4 }, { 82024, 10, -4 }, { 77024, 10, -4 }, { 9706, 10, -4 }, { 22585, 10, -4 }, { 31054, 10, -4 }, { 28785, 10, -4 }, { 11464, 10, -4 }, { 2995, 10, -4 }, { 5264, 10, -4 }, { 5824, 10, -4 }, { 7024, 10, -4 }, { 824, 10, -4 }, { 7024, 10, -4 }, { 48924, 10, -4 }, { 6785, 10, -3 }, { 60948, 10, -4 }, { 55824, 10, -4 }, { 80124, 10, -4 }, { 63924, 10, -4 }, { 88224, 10, -4 }, { 354, 10, -3 }, { 10354, 10, -4 }, { 15872, 10, -4 }, { 57212, 10, -4 }, { 57212, 10, -4 }, { 111324, 10, -4 }, { 111324, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 12, 12, 14, 14, 15, 20, 21, 28, 28, 30, 31, 32, 33 }, aid2 { 26, 29, 17, 20, 17, 21, 15, 26, 29, 23, 23, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 843, 10, 0 } }, { 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 11 }, { 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 4 }, { 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 6 }, { 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 '00000371E07BB9000040000000000000000000000001600000003040 0000000000000001C000001F00180800000C8CC19A0C330083C00440AA02277274029200012A20 001B8880F804C80A60228099359F2008609E009889471080000E00000000000000000000000000 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;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[ 1-methyl-1-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]ethyl]-6-oxo-pyrimidin -5-olate;dihydrate" }, { 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;4-[[(4-fluorophenyl)methylamino]-oxomethyl]-1-me thyl-2-[2-[[(5-methyl-1,3,4-oxadiazol-2-yl)-oxomethyl]amino]propan-2-yl]-6-oxo -5-pyrimidinolate;dihydrate" }, { 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;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[ 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-o late;dihydrate" }, { 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;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[ 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-o late;dihydrate" }, { 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;4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[ 2-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonylamino]propan-2-yl]-6-oxidanylidene-p yrimidin-5-olate;dihydrate" }, { 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;4-[(4-fluorobenzyl)carbamoyl]-6-keto-1-methyl-2- [1-methyl-1-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]ethyl]pyrimidin-5-ola te;dihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21FN6O5.K.2H2O/c1-10-25-26-17(32-10)16(30)24- 20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;;;/h5-8,28H ,9H2,1-4H3,(H,22,29)(H,24,30);;2*1H2/q;+1;;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XKUOOZXYINKKSS-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.13275677" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24FKN6O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3= CC=C(C=C3)F.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 "CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3= CC=C(C=C3)F.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 { 155, 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 "518.13275677" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }