PC-Compounds ::= { { id { id cid 54671008 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 21, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 20, 46, 17, 21, 23, 28, 22, 13, 21, 39, 14, 17, 19, 14, 18, 22, 24, 43, 12, 23, 28, 14, 15, 16, 33, 34, 35, 36, 37, 38, 20, 20, 22, 40, 41, 42, 23, 25, 44, 45, 26, 27, 29, 47, 30, 48, 32, 31, 49, 31, 50, 51, 52, 53 }, order { single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 85991, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 95127, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 87036, 10, -4 }, { 96818, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6501, 10, -3 }, { 5501, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 101818, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 111763, 10, -4 }, { 7038, 10, -3 }, { 6811, 10, -3 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 5191, 10, -3 }, { 6038, 10, -3 }, { 68671, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 5672, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 112411, 10, -4 }, { 117929, 10, -4 }, { 111115, 10, -4 } }, y { { 41012, 10, -4 }, { -3988, 10, -4 }, { -23988, 10, -4 }, { -13988, 10, -4 }, { -2492, 10, -3 }, { 11012, 10, -4 }, { -28988, 10, -4 }, { -23988, 10, -4 }, { -8988, 10, -4 }, { 11012, 10, -4 }, { -38933, 10, -4 }, { -41012, 10, -4 }, { -23988, 10, -4 }, { -18988, 10, -4 }, { -15328, 10, -4 }, { -32648, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { -33988, 10, -4 }, { -8988, 10, -4 }, { -23988, 10, -4 }, { 6012, 10, -4 }, { -28988, 10, -4 }, { 21012, 10, -4 }, { 26012, 10, -4 }, { 36012, 10, -4 }, { 21012, 10, -4 }, { -32352, 10, -4 }, { 41012, 10, -4 }, { 26012, 10, -4 }, { 36012, 10, -4 }, { -31307, 10, -4 }, { -18428, 10, -4 }, { -9958, 10, -4 }, { -12228, 10, -4 }, { -29548, 10, -4 }, { -38017, 10, -4 }, { -35748, 10, -4 }, { -35188, 10, -4 }, { -33988, 10, -4 }, { -40188, 10, -4 }, { -33988, 10, -4 }, { 7912, 10, -4 }, { 26838, 10, -4 }, { 19936, 10, -4 }, { -7088, 10, -4 }, { 39112, 10, -4 }, { 14812, 10, -4 }, { 47212, 10, -4 }, { 22912, 10, -4 }, { -37473, 10, -4 }, { -30659, 10, -4 }, { -25141, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 11, 11, 12, 17, 18, 25, 25, 26, 27, 29, 30 }, aid2 { 23, 28, 14, 17, 14, 18, 12, 23, 28, 20, 20, 26, 27, 29, 30, 31, 31 } } } } } }, 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 { 836, 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 9 }, { 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 '00000371E07BB9000000000000000000000000000001600000003040 0000000000000001C000001F00180800000C8CC19A0C330083C00640AA02277274029200012A20 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 "N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-meth yl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxami de" }, { 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 "N-[2-[4-[[(4-fluorophenyl)methylamino]-oxomethyl]-5-hydrox y-1-methyl-6-oxo-2-pyrimidinyl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carbox amide" }, { 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 "N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy -1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxa mide" }, { 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 "N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-meth yl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide" }, { 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 "N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-5-oxida nyl-6-oxidanylidene-pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-ca rboxamide" }, { 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 "N-[1-[4-[(4-fluorobenzyl)carbamoyl]-5-hydroxy-6-keto-1-met hyl-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide" }, { 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/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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CZFFBEXEKNGXKS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.15574595" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21FN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.4" }, { 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" }, { 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" }, { 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 { 15, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.15574595" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }