PC-Compounds ::= { { id { id cid 53092415 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 20, 25, 9, 26, 13, 15, 12, 23, 11, 12, 37, 20, 23, 24, 17, 20, 10, 12, 34, 16, 35, 36, 13, 14, 19, 18, 38, 17, 39, 40, 41, 42, 43, 22, 21, 27, 21, 44, 45, 23, 46, 25, 47, 28, 29, 30, 48, 49, 50, 51, 52, 53, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 12, below 34, 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 }, conformers { { x { { 107404, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 107404, 10, -4 }, { 113241, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 123241, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 75252, 10, -4 }, { 109331, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 123241, 10, -4 }, { 129441, 10, -4 }, { 123241, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -23047, 10, -4 }, { 1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -6953, 10, -4 }, { -15, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 112, 10, -2 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -69, 10, -2 }, { -219, 10, -2 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { -381, 10, -2 }, { -462, 10, -2 }, { -69, 10, -2 }, { -1059, 10, -4 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -212, 10, -2 }, { -15, 10, -1 }, { -88, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 8, 9, 11, 11, 13, 14, 17, 18, 19, 22, 24, 26, 26, 29, 30, 31, 32 }, aid2 { 20, 25, 20, 23, 24, 17, 20, 10, 13, 14, 19, 18, 22, 21, 21, 23, 25, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 834, 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 6 }, { 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 8 }, { 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 '00000371E07B38004000000000000000000000000001000000003060 80000000000040014000001E04100000000C1CE1D80633C683C00408A802255674028218016122 100988014F6CC80E2632C4B99F873828E4D611D8E94790C0000E20000040000010004000008000 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 "N-[5-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7- yl)methoxy]phenyl]-2-phenoxy-butanamide" }, { 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 "N-[5-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidiny l)methoxy]phenyl]-2-phenoxybutanamide" }, { 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 "N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a] pyrimidin-7-yl)methoxy]phenyl]-2-phenoxybutanamide" }, { 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 "N-[5-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimid in-7-yl)methoxy]phenyl]-2-phenoxybutanamide" }, { 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 "N-[5-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2 -a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxy-butanamide" }, { 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 "N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)metho xy]-5-methyl-phenyl]-2-phenoxy-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H25N3O4S/c1-4-21(32-19-8-6-5-7-9-19)24(30)27-2 0-12-16(2)10-11-22(20)31-15-18-13-23(29)28-14-17(3)33-25(28)26-18/h5-14,21H,4, 15H2,1-3H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQKREZJVUZKHLG-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 { 42, 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 "463.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)NC1=C(C=CC(=C1)C)OCC2=CC(=O)N3C=C(SC3=N2)C)OC4=CC =CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)NC1=C(C=CC(=C1)C)OCC2=CC(=O)N3C=C(SC3=N2)C)OC4=CC =CC=C4" }, { 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 "463.15657746" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }