PC-Compounds ::= { { id { id cid 52098551 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 9, 14, 12, 16, 23, 25, 13, 26, 9, 11, 13, 9, 10, 17, 26, 43, 12, 15, 14, 32, 33, 34, 15, 18, 35, 19, 20, 21, 22, 36, 37, 38, 21, 39, 22, 40, 41, 42, 24, 27, 28, 29, 26, 44, 45, 30, 46, 31, 47, 48, 49, 50, 31, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, 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 { { 150706, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 150706, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 156542, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 166542, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 152632, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 118554, 10, -4 }, { 166542, 10, -4 }, { 172742, 10, -4 }, { 166542, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 1953, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 18047, 10, -4 }, { 0, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -3, 10, 0 }, { -25, 10, -1 }, { 2394, 10, -3 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 181, 10, -2 }, { 38, 10, -2 }, { 1, 10, 0 }, { 162, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { -212, 10, -2 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -281, 10, -2 }, { -119, 10, -2 }, { -0, 10, 0 }, { 62, 10, -2 }, { -0, 10, 0 }, { -362, 10, -2 }, { -281, 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, 6, 6, 6, 7, 7, 10, 11, 13, 16, 16, 17, 17, 19, 20, 23, 23, 24, 27, 28, 30 }, aid2 { 9, 14, 9, 11, 13, 9, 10, 15, 14, 15, 19, 20, 21, 22, 21, 22, 24, 27, 28, 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 { 786, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001000000003060 80000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122 100988004E6CC80E2622C4B99F873828E4D611D8E947B0C0200E00400000000800000080000000 100000000000000000'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-[4-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methox y]phenyl]-2-(2-methylphenoxy)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy ]phenyl]-2-(2-methylphenoxy)acetamide" }, { 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-[4-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin -7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide" }, { 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-[4-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)m ethoxy]phenyl]-2-(2-methylphenoxy)acetamide" }, { 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-[4-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimi din-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)ethanamide" }, { 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-[4-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)metho xy]phenyl]-2-(2-methylphenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H21N3O4S/c1-15-5-3-4-6-20(15)30-14-21(27)24-17 -7-9-19(10-8-17)29-13-18-11-22(28)26-12-16(2)31-23(26)25-18/h3-12H,13-14H2,1-2 H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XHKPHDSRKNTIOE-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 { 33, 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 "435.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)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 "2021.10.14" }, value sval "CC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)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 "2021.10.14" }, value fval { 106, 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 "435.12527733" } }, count { heavy-atom 31, 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 } } }