59783463 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 16 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 1 1 2 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 22 22 23 23 24 25 25 26 15 17 13 21 6 48 9 12 13 21 47 8 9 27 28 10 29 30 31 32 11 33 34 14 35 36 15 18 16 21 37 38 19 17 20 23 22 39 24 40 25 41 24 42 26 43 44 26 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 4.883 5.8169 3.3403 4.4669 4.383 4.9008 4.5125 4.0786 3.9491 4.6419 4.208 3.7595 5.383 4.7714 3.982 6.0065 5.784 2.769 3.2295 6.997 4.3375 2 6.5365 2.2318 7.766 7.5342 4.9563 5.0159 3.6348 3.5752 3.5053 3.4457 5.0857 5.1453 3.7642 3.7046 5.2152 5.2748 2.638 3.3744 7.128 1.4083 6.3916 1.7789 8.3578 7.9871 5.5191 4.8162 -5.1132 -2.0216 3.2348 4.8872 -2.9226 3.9863 -1.1954 -0.2944 -2.0216 0.5319 1.4328 -3.7044 -2.9226 2.2591 -4.6793 -3.7044 -4.6793 -3.382 -5.3995 -3.3821 3.16 -4.0846 -5.3995 -5.1001 -4.0847 -5.1002 -1.6283 -0.8334 0.1385 -0.6563 -1.5887 -2.3835 0.0989 0.8938 1.8657 1.0709 1.8262 2.621 -2.776 -6.0023 -2.7761 -3.8996 -6.0023 -5.5236 -3.8996 -5.5236 3.9399 5.3995 8 8 8 8 8 8 8 8 8 8 8 8 12 12 15 16 16 17 18 19 20 22 23 25 15 18 19 17 20 23 22 24 25 24 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04140800000C08C1D80430C183500008880225525000820000250A1028881D0864C8082032E09591842108609600E8C9871888008E00000000000401000000000000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-hydroxy-7-(6-oxo-5-benzo[b][1,4]benzothiazepinyl)heptanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-oxidanyl-7-(6-oxidanylidenebenzo[b][1,4]benzothiazepin-5-yl)heptanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(6-ketobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2O3S/c23-19(21-25)13-3-1-2-8-14-22-16-10-5-7-12-18(16)26-17-11-6-4-9-15(17)20(22)24/h4-7,9-12,25H,1-3,8,13-14H2,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BVQWGLXITKKAQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.13511374 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.13511374 26 0 0 0 0 0 0 0 1 -1