PC-Compounds ::= { { id { id cid 8069390 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 22, 22, 23 }, aid2 { 21, 22, 9, 18, 10, 19, 18, 20, 20, 21, 35, 21, 23, 9, 10, 11, 14, 13, 15, 16, 13, 14, 17, 24, 25, 18, 26, 27, 28, 29, 30, 31, 32, 20, 33, 34, 23, 36, 37 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, 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 }, conformers { { x { { 3618, 10, -3 }, { 6301, 10, -3 }, { 45411, 10, -4 }, { 80712, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 6301, 10, -3 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 72071, 10, -4 }, { 62895, 10, -4 }, { 2809, 10, -3 }, { 72071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 31381, 10, -4 }, { 45411, 10, -4 }, { 77428, 10, -4 }, { 69094, 10, -4 }, { 62823, 10, -4 }, { 56695, 10, -4 }, { 2499, 10, -3 }, { 22721, 10, -4 }, { 3119, 10, -3 }, { 30645, 10, -4 }, { 3463, 10, -3 }, { 22721, 10, -4 }, { 36734, 10, -4 }, { 19446, 10, -4 } }, y { { 28357, 10, -4 }, { -37868, 10, -4 }, { -7521, 10, -4 }, { -37762, 10, -4 }, { 12479, 10, -4 }, { 12479, 10, -4 }, { 28357, 10, -4 }, { -22521, 10, -4 }, { -32521, 10, -4 }, { -17521, 10, -4 }, { -17174, 10, -4 }, { -32521, 10, -4 }, { -22521, 10, -4 }, { -37521, 10, -4 }, { -22313, 10, -4 }, { -7175, 10, -4 }, { -37521, 10, -4 }, { -32729, 10, -4 }, { -2521, 10, -4 }, { 7479, 10, -4 }, { 22479, 10, -4 }, { 37868, 10, -4 }, { 37868, 10, -4 }, { -19421, 10, -4 }, { -43721, 10, -4 }, { -19192, 10, -4 }, { -7103, 10, -4 }, { -975, 10, -4 }, { -7247, 10, -4 }, { -32152, 10, -4 }, { -40621, 10, -4 }, { -4289, 10, -3 }, { -1444, 10, -4 }, { -8347, 10, -4 }, { 9379, 10, -4 }, { 42883, 10, -4 }, { 42883, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 15, 22 }, aid2 { 21, 22, 9, 18, 21, 23, 9, 10, 11, 14, 13, 15, 13, 14, 18, 23 } } } } } }, 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 { 51, 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 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 4 }, { 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 '00000371C07B38004000000000000000000000000001600000003040 0000000000000081C000001E04100000000C04E5DA06BF9F92C81408AC0231F77C0202F8A9712A 3949C80C5E28C88E272284391E833A20ADD11718A92780E0FC0E40000108000800008000021000 100000000000000000'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-(4,7-dimethyl-2-oxo-chromen-5-yl)oxy-N-thiazol-2-yl-acet amide" }, { 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-[(4,7-dimethyl-2-oxo-1-benzopyran-5-yl)oxy]-N-(2-thiazol yl)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-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(1,3-thiazo l-2-yl)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-(4,7-dimethyl-2-oxochromen-5-yl)oxy-N-(1,3-thiazol-2-yl) 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-(4,7-dimethyl-2-oxidanylidene-chromen-5-yl)oxy-N-(1,3-th iazol-2-yl)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-keto-4,7-dimethyl-chromen-5-yl)oxy-N-thiazol-2-yl-ace tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H14N2O4S/c1-9-5-11(15-10(2)7-14(20)22-12(15)6- 9)21-8-13(19)18-16-17-3-4-23-16/h3-7H,8H2,1-2H3,(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QVUFPJPXVWBRIA-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 { 24, 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 "330.06742811" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)OCC(=O)NC3=NC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)OCC(=O)NC3=NC=CS3" }, { 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 "330.06742811" } }, count { heavy-atom 23, 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 } } }