PC-Compounds ::= { { id { id cid 3790826 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 21, 10, 15, 13, 25, 16, 28, 15, 24, 29, 26, 30, 10, 18, 33, 18, 19, 11, 31, 12, 14, 13, 15, 16, 17, 32, 17, 34, 20, 21, 22, 23, 35, 24, 36, 27, 37, 26, 38, 39, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 11, below 31, 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 }, conformers { { x { { 81078, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 6721, 10, -3 }, { 127541, 10, -4 }, { 129597, 10, -4 }, { 6721, 10, -3 }, { 84415, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 93084, 10, -4 }, { 102212, 10, -4 }, { 91022, 10, -4 }, { 110312, 10, -4 }, { 10324, 10, -3 }, { 119441, 10, -4 }, { 3732, 10, -3 }, { 120469, 10, -4 }, { 112369, 10, -4 }, { 2, 10, 0 }, { 126513, 10, -4 }, { 130625, 10, -4 }, { 59729, 10, -4 }, { 45981, 10, -4 }, { 63069, 10, -4 }, { 31951, 10, -4 }, { 95178, 10, -4 }, { 109675, 10, -4 }, { 98218, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 113006, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 120346, 10, -4 }, { 125876, 10, -4 }, { 13268, 10, -3 }, { 136792, 10, -4 }, { 131263, 10, -4 }, { 124458, 10, -4 } }, y { { -25541, 10, -4 }, { 3202, 10, -4 }, { 23202, 10, -4 }, { 13202, 10, -4 }, { 20754, 10, -4 }, { -18255, 10, -4 }, { 1639, 10, -4 }, { -14351, 10, -4 }, { -9709, 10, -4 }, { -4845, 10, -4 }, { -1798, 10, -4 }, { 8202, 10, -4 }, { 13202, 10, -4 }, { -6798, 10, -4 }, { 11249, 10, -4 }, { 8202, 10, -4 }, { -1798, 10, -4 }, { -16413, 10, -4 }, { -14694, 10, -4 }, { -1061, 10, -3 }, { -24479, 10, -4 }, { -16474, 10, -4 }, { -663, 10, -4 }, { -12391, 10, -4 }, { 28202, 10, -4 }, { -2444, 10, -4 }, { 342, 10, -3 }, { 8202, 10, -4 }, { -28202, 10, -4 }, { 11586, 10, -4 }, { -9239, 10, -4 }, { -12998, 10, -4 }, { -18965, 10, -4 }, { -4898, 10, -4 }, { -29079, 10, -4 }, { -22641, 10, -4 }, { 2972, 10, -4 }, { 33571, 10, -4 }, { 31302, 10, -4 }, { 22833, 10, -4 }, { 9587, 10, -4 }, { 13571, 10, -4 }, { 5102, 10, -4 }, { 2833, 10, -4 }, { -27565, 10, -4 }, { -34369, 10, -4 }, { -28839, 10, -4 }, { 10949, 10, -4 }, { 17753, 10, -4 }, { 12224, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 11, 11, 12, 13, 14, 16, 19, 20, 20, 22, 23, 24, 26 }, aid2 { 18, 21, 18, 19, 8, 12, 14, 13, 16, 17, 17, 21, 22, 23, 24, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 598, 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 9 }, { 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 '00000371E07B38004000000000000000000000000001624000003060 0000000000004801D000001E04100000000C0CE5DE06B39F92C81408AC0324F26C0082F8A9652A 390988B53EACD98D27B6A4BD1B8E316A6DE0130AA927FEF8BF8EA0000100001840004000020000 308000000000000000'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 "3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimetho xy-3H-isobenzofuran-1-one" }, { 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 "3-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]amino]-6,7-dimetho xy-3H-isobenzofuran-1-one" }, { 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 "3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-di methoxy-3H-2-benzofuran-1-one" }, { 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 "3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-di methoxy-3H-2-benzofuran-1-one" }, { 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 "3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-6,7-di methoxy-3H-2-benzofuran-1-one" }, { 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 "3-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]amino]-6,7-dimetho xy-phthalide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N2O6S/c1-25-14-7-5-11(9-16(14)27-3)13-10-30 -21(22-13)23-19-12-6-8-15(26-2)18(28-4)17(12)20(24)29-19/h5-10,19H,1-4H3,(H,22 ,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PLJVQWKFBFPDFI-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 { 41, 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 "428.10420754" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3 )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC3C4=C(C(=C(C=C4)OC)OC)C(=O)O3 )OC" }, { 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 { 116, 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 "428.10420754" } }, count { heavy-atom 30, 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 } } }