PC-Compounds ::= { { id { id cid 54688361 }, 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 { o, o, o, o, o, o, n, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 21, 22, 24, 24, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 8, 12, 22, 25, 19, 23, 49, 27, 50, 25, 19, 20, 43, 9, 13, 14, 10, 30, 31, 11, 32, 33, 12, 15, 16, 34, 35, 36, 37, 38, 39, 17, 40, 18, 41, 18, 19, 42, 23, 25, 22, 23, 26, 24, 27, 29, 28, 44, 28, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 121583, 10, -4 }, { 60682, 10, -4 }, { 86663, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 78003, 10, -4 }, { 78003, 10, -4 }, { 130644, 10, -4 }, { 130644, 10, -4 }, { 121583, 10, -4 }, { 112644, 10, -4 }, { 112644, 10, -4 }, { 140644, 10, -4 }, { 135611, 10, -4 }, { 103984, 10, -4 }, { 103984, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 43198, 10, -4 }, { 132735, 10, -4 }, { 136753, 10, -4 }, { 117537, 10, -4 }, { 12552, 10, -3 }, { 140668, 10, -4 }, { 146844, 10, -4 }, { 14062, 10, -3 }, { 140992, 10, -4 }, { 13869, 10, -3 }, { 130229, 10, -4 }, { 103984, 10, -4 }, { 103984, 10, -4 }, { 89954, 10, -4 }, { 78003, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 36999, 10, -4 }, { 4327, 10, -3 }, { 49398, 10, -4 }, { 55313, 10, -4 }, { 2, 10, 0 } }, y { { 21076, 10, -4 }, { -14271, 10, -4 }, { -9271, 10, -4 }, { 15729, 10, -4 }, { -14512, 10, -4 }, { -14271, 10, -4 }, { 5729, 10, -4 }, { 15937, 10, -4 }, { 5521, 10, -4 }, { 383, 10, -4 }, { 5729, 10, -4 }, { 15729, 10, -4 }, { 15976, 10, -4 }, { 24617, 10, -4 }, { 729, 10, -4 }, { 20729, 10, -4 }, { 5729, 10, -4 }, { 15729, 10, -4 }, { 729, 10, -4 }, { 729, 10, -4 }, { 729, 10, -4 }, { -9271, 10, -4 }, { 5729, 10, -4 }, { -14617, 10, -4 }, { -9271, 10, -4 }, { 6076, 10, -4 }, { -9479, 10, -4 }, { 937, 10, -4 }, { -24617, 10, -4 }, { -316, 10, -4 }, { 6582, 10, -4 }, { -4315, 10, -4 }, { -4408, 10, -4 }, { 9776, 10, -4 }, { 16, 10, -1 }, { 22176, 10, -4 }, { 21538, 10, -4 }, { 29998, 10, -4 }, { 27696, 10, -4 }, { -5471, 10, -4 }, { 26929, 10, -4 }, { 18829, 10, -4 }, { 11929, 10, -4 }, { 12275, 10, -4 }, { 4058, 10, -4 }, { -24689, 10, -4 }, { -30816, 10, -4 }, { -24545, 10, -4 }, { 18829, 10, -4 }, { -11433, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 15, 16, 17, 20, 20, 21, 21, 21, 22, 24, 26, 27 }, aid2 { 22, 25, 12, 15, 16, 17, 18, 18, 23, 25, 22, 23, 26, 24, 27, 28, 28 } } } } } }, 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 { 716, 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 3 }, { 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 2 }, { 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 '00000371E07A38000000000000000000000000000000000000003460 81000000000000914000001E00100800000C4C819800320E82C00600880225D258008208002420 00088801860CC80E273286B53B877B28E5C41598B98798FCFECE20000208000800004000041000 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-(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-2,2-dimethyl -chromane-6-carboxamide" }, { 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-(4,7-dihydroxy-8-methyl-2-oxo-1-benzopyran-3-yl)-2,2-dim ethyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide" }, { 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-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-di methyl-3,4-dihydrochromene-6-carboxamide" }, { 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-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl- 3,4-dihydrochromene-6-carboxamide" }, { 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 "2,2-dimethyl-N-[8-methyl-4,7-bis(oxidanyl)-2-oxidanylidene -chromen-3-yl]-3,4-dihydrochromene-6-carboxamide" }, { 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-(4,7-dihydroxy-2-keto-8-methyl-chromen-3-yl)-2,2-dimethy l-chroman-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21NO6/c1-11-15(24)6-5-14-18(25)17(21(27)28-19 (11)14)23-20(26)13-4-7-16-12(10-13)8-9-22(2,3)29-16/h4-7,10,24-25H,8-9H2,1-3H3 ,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MWCZKKARWNYYQC-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 "395.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C )O" }, { 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 { 105, 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 "395.13688739" } }, count { heavy-atom 29, 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 } } }