54688361 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 5 255 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 12.1583 6.0682 8.6663 6.0682 2.5381 7.8003 7.8003 13.0644 13.0644 12.1583 11.2644 11.2644 14.0644 13.5611 10.3984 10.3984 9.5323 9.5323 8.6663 6.9343 5.2022 5.2022 6.0682 4.3083 6.9343 4.3083 3.4022 3.4022 4.3198 13.2735 13.6753 11.7537 12.552 14.0668 14.6844 14.062 14.0992 13.869 13.0229 10.3984 10.3984 8.9954 7.8003 4.3154 2.8665 3.6999 4.327 4.9398 5.5313 2 2.1076 -1.4271 -0.9271 1.5729 -1.4512 -1.4271 0.5729 1.5937 0.5521 0.0383 0.5729 1.5729 1.5976 2.4617 0.0729 2.0729 0.5729 1.5729 0.0729 0.0729 0.0729 -0.9271 0.5729 -1.4617 -0.9271 0.6076 -0.9479 0.0937 -2.4617 -0.0316 0.6582 -0.4315 -0.4408 0.9776 1.6 2.2176 2.1538 2.9998 2.7696 -0.5471 2.6929 1.8829 1.1929 1.2275 0.4058 -2.4689 -3.0816 -2.4545 1.8829 -1.1433 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 15 16 17 20 20 21 21 21 22 24 26 27 22 25 12 15 16 17 18 18 23 25 22 23 26 24 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 716 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000346081000000000000914000001E00100800000C4C819800320E82C00600880225D25800820800242000088801860CC80E273286B53B877B28E5C41598B98798FCFECE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)-2,2-dimethyl-chromane-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,7-dihydroxy-8-methyl-2-oxo-1-benzopyran-3-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethyl-N-[8-methyl-4,7-bis(oxidanyl)-2-oxidanylidene-chromen-3-yl]-3,4-dihydrochromene-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,7-dihydroxy-2-keto-8-methyl-chromen-3-yl)-2,2-dimethyl-chroman-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWCZKKARWNYYQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.13688739 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(CC4)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.13688739 29 0 0 0 0 0 0 0 1 -1