PC-Compounds ::= { { id { id cid 53092412 }, 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 }, element { s, f, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 18, 28, 12, 13, 15, 26, 27, 25, 11, 15, 16, 10, 11, 14, 25, 40, 12, 17, 33, 34, 14, 21, 20, 17, 18, 35, 36, 23, 20, 22, 24, 37, 22, 38, 39, 41, 42, 43, 44, 45, 46, 26, 47, 48, 28, 29, 30, 31, 49, 32, 50, 32, 51, 52 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 98744, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 71962, 10, -4 }, { 10458, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 11458, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 10067, 10, -3 }, { 66592, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 6001, 10, -3 }, { 11458, 10, -3 }, { 12078, 10, -3 }, { 11458, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { 16953, 10, -4 }, { -45, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 33047, 10, -4 }, { 3, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 3894, 10, -3 }, { 331, 10, -2 }, { -62, 10, -2 }, { 262, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 188, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 5369, 10, -4 }, { -31, 10, -2 }, { -5369, 10, -4 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { -188, 10, -2 }, { -512, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 8, 10, 13, 13, 14, 15, 16, 19, 19, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 11, 18, 11, 15, 16, 10, 11, 17, 14, 21, 20, 17, 18, 20, 22, 22, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 83, 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 7 }, { 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 1 }, { 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 7 }, { 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 '00000371E07B39004000000000000000000000000001000000003060 80000000000040014000001F04100000000C0CE1D80E33C683C00408A802255674028218016122 100988004F6CC80E2622C4B99F873828E4D611D8E94790C0000E20000040000010004000008000 002000000000000000'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 "2-(2-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-thiazol o[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide" }, { 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 "2-(2-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-7-thiaz olo[3,2-a]pyrimidinyl)methoxy]phenyl]acetamide" }, { 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 "2-(2-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo- [1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide" }, { 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 "2-(2-fluorophenoxy)-N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]th iazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide" }, { 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 "2-(2-fluoranylphenoxy)-N-[5-methyl-2-[(2-methyl-5-oxidanyl idene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]ethanamide" }, { 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 "2-(2-fluorophenoxy)-N-[2-[(5-keto-2-methyl-thiazolo[3,2-a] pyrimidin-7-yl)methoxy]-5-methyl-phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20FN3O4S/c1-14-7-8-20(30-12-16-10-22(29)27-11 -15(2)32-23(27)25-16)18(9-14)26-21(28)13-31-19-6-4-3-5-17(19)24/h3-11H,12-13H2 ,1-2H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LMPIHLVDPXPINJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.11585546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20FN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)COC4=CC=CC= C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=C(SC3=N2)C)NC(=O)COC4=CC=CC= C4F" }, { 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 { 106, 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 "453.11585546" } }, 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 } } }