11840881 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 8 8 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 11 15 15 19 23 26 24 27 25 28 13 19 34 12 37 10 11 12 29 13 14 30 31 15 16 17 32 18 33 18 35 36 20 21 22 24 38 23 39 25 25 40 41 42 43 44 45 46 47 48 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 10 11 12 29 3 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 8.2788 9.7734 3.732 2.866 6.3301 4.5981 5.4641 8.3176 7.1962 6.3301 7.3007 8.1097 5.4641 6.3301 8.7788 4.5981 5.4641 4.5981 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 3.732 6.6762 6.6807 7.2359 6.8671 4.0611 6.001 5.4641 4.0611 8.9073 6.001 3.1951 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 0.7976 1.7681 1 -2.5 -2.5 -3.5 1 3.3849 2 2.5 1.0055 2.4067 2 3.5 1.6636 2.5 4 3.5 0.5 -0.5 -1 -1 -2 -2 -2.5 -2 -2 -4 1.6623 1.0055 0.3889 3.81 2.19 0.69 4.62 3.81 3.5765 -0.69 -0.69 -1.4631 -1.69 -2.5369 -2.5369 -1.69 -1.4631 -3.4631 -4.31 -4.5369 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 13 14 16 17 20 20 21 22 23 24 10 13 14 16 17 18 18 21 22 24 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000120000000306000000000000000014000001E00100000000D0CA1980232CE82C00400A80325F2580482080025220008880136ECC80D2732C4B59B86312A65D415CAE987BAFDFFDEA0000108000240004000021000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-imino-5-oxo-tetrahydrofuran-3-yl)phenyl]-3,4,5-trimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-imino-5-oxo-3-oxolanyl)phenyl]-3,4,5-trimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-imino-5-oxooxolan-3-yl)phenyl]-3,4,5-trimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-imino-5-oxooxolan-3-yl)phenyl]-3,4,5-trimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-azanylidene-5-oxidanylidene-oxolan-3-yl)phenyl]-3,4,5-trimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-imino-5-keto-tetrahydrofuran-3-yl)phenyl]-3,4,5-trimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O6/c1-25-15-8-11(9-16(26-2)18(15)27-3)19(23)22-14-7-5-4-6-12(14)13-10-28-20(24)17(13)21/h4-9,13,21H,10H2,1-3H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHHNPNQCYBWTGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.13213636 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3COC(=O)C3=N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3COC(=O)C3=N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.13213636 28 1 0 1 0 0 0 0 1 9