PC-Compounds ::= { { id { id cid 53092441 }, 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 }, 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, 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, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 12, 18, 10, 11, 25, 26, 14, 24, 12, 14, 16, 9, 12, 13, 24, 40, 10, 15, 33, 34, 13, 19, 20, 15, 35, 18, 36, 19, 21, 22, 23, 37, 21, 38, 39, 41, 42, 43, 44, 45, 46, 25, 47, 48, 28, 29, 30, 31, 32, 30, 49, 31, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 98744, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98744, 10, -4 }, { 2866, 10, -3 }, { 10458, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 11458, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 66592, 10, -4 }, { 10067, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 11458, 10, -3 }, { 12078, 10, -3 }, { 11458, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 } }, y { { 16953, 10, -4 }, { 2, 10, 0 }, { -25, 10, -1 }, { 45, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 33047, 10, -4 }, { 15, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 331, 10, -2 }, { 3894, 10, -3 }, { 262, 10, -2 }, { -62, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { 25369, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 188, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { -431, 10, -2 }, { -188, 10, -2 }, { -512, 10, -2 }, { -269, 10, -2 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 } }, 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, 6, 6, 6, 7, 7, 9, 11, 11, 13, 14, 16, 17, 17, 20, 26, 26, 27, 27, 28, 29 }, aid2 { 12, 18, 12, 14, 16, 9, 12, 15, 13, 19, 20, 15, 18, 19, 21, 21, 28, 29, 30, 31, 30, 31 } } } } } }, 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 { 816, 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 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 '00000371E07B38004000000000000000000000000001000000003060 80000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122 100988004F6CC80E2622C4B99F873828E4D611D8E94790C0100E28000100000010005000020000 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-[4-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7- yl)methoxy]phenyl]-2-(4-methylphenoxy)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 "N-[4-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidiny l)methoxy]phenyl]-2-(4-methylphenoxy)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 "N-[4-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a] pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)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 "N-[4-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimid in-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)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 "N-[4-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2 -a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)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 "N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)metho xy]-4-methyl-phenyl]-2-(4-methylphenoxy)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/C24H23N3O4S/c1-15-4-7-19(8-5-15)30-14-22(28)26-20 -9-6-16(2)10-21(20)31-13-18-11-23(29)27-12-17(3)32-24(27)25-18/h4-12H,13-14H2, 1-3H3,(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 "KRUVPRCFJONTDH-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 { 36, 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 "449.14092740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.5" }, { 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)OCC(=O)NC2=C(C=C(C=C2)C)OCC3=CC(=O)N4C=C(SC4 =N3)C" }, { 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)OCC(=O)NC2=C(C=C(C=C2)C)OCC3=CC(=O)N4C=C(SC4 =N3)C" }, { 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 "449.14092740" } }, 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 } } }