PC-Compounds ::= { { id { id cid 70674286 }, 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 }, element { k, f, 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 }, charge { { aid 1, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 23, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 3, 33, 22, 19, 23, 25, 30, 24, 55, 56, 15, 23, 41, 16, 19, 21, 16, 20, 24, 26, 45, 14, 25, 30, 16, 17, 18, 35, 36, 37, 38, 39, 40, 22, 22, 24, 42, 43, 44, 25, 27, 46, 47, 28, 29, 31, 48, 32, 49, 34, 33, 50, 33, 51, 52, 53, 54 }, order { ionic, single, single, double, double, single, single, double, 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, double, single, 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 }, conformers { { x { { 0, 10, 0 }, { 69282, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 60622, 10, -4 }, { 78418, 10, -4 }, { 1732, 10, -3 }, { 5061, 10, -3 }, { 51962, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 70327, 10, -4 }, { 80109, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 60622, 10, -4 }, { 25981, 10, -4 }, { 69282, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 85109, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 95054, 10, -4 }, { 53671, 10, -4 }, { 51401, 10, -4 }, { 42932, 10, -4 }, { 32932, 10, -4 }, { 35201, 10, -4 }, { 43671, 10, -4 }, { 51962, 10, -4 }, { 19781, 10, -4 }, { 25981, 10, -4 }, { 32181, 10, -4 }, { 4001, 10, -3 }, { 3252, 10, -3 }, { 28535, 10, -4 }, { 37932, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 95702, 10, -4 }, { 10122, 10, -3 }, { 94406, 10, -4 }, { 55979, 10, -4 }, { 45241, 10, -4 } }, y { { 32024, 10, -4 }, { 82024, 10, -4 }, { 37024, 10, -4 }, { 17024, 10, -4 }, { 27024, 10, -4 }, { 16092, 10, -4 }, { 52024, 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 }, { 77024, 10, -4 }, { 62024, 10, -4 }, { 866, 10, -3 }, { 82024, 10, -4 }, { 67024, 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 }, { 80124, 10, -4 }, { 55824, 10, -4 }, { 88224, 10, -4 }, { 63924, 10, -4 }, { 354, 10, -3 }, { 10354, 10, -4 }, { 15872, 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, 10, 10, 11, 11, 13, 13, 14, 19, 20, 27, 27, 28, 29, 31, 32 }, aid2 { 25, 30, 16, 19, 16, 20, 14, 25, 30, 22, 22, 28, 29, 31, 32, 33, 33 } } } } } }, 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 { 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 "2021.10.14" }, value ival 10 }, { 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 3 }, { 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 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 "2021.10.14" }, 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 "2021.10.14" }, 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;hydrate" }, { 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 "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;hydrate" }, { 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 "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;hydrate" }, { 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 "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;hydrate" }, { 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 "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;hydrate" }, { 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 "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;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H21FN6O5.K.H2O/c1-10-25-26-17(32-10)16(30)24-2 0(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,9 H2,1-4H3,(H,22,29)(H,24,30);;1H2/q;+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XKRGSYWGSBRBAJ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "500.12219209" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22FKN6O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "500.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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.[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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.[K+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 154, 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 "500.12219209" } }, count { heavy-atom 34, 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 3, tautomers -1 } } }