46903334 -OEChem-05072401112D 63 65 0 1 0 0 0 0 0999 V2000 5.2565 -4.6585 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.6080 -2.3978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 0.6054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -2.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 -3.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 -0.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 3.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 -1.4739 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0872 -0.1018 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6842 -0.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7603 -0.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6080 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9907 -1.4739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6842 0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 -0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4907 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8360 -3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9242 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 -4.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 -4.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 2.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1997 0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -0.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2227 -0.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 0.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 -2.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 1.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5984 0.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -0.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 -2.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -2.8769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0277 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -0.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -1.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -1.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 -5.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8007 -0.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 2.4388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 3.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 4.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 7 21 1 0 0 0 0 7 56 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 6 0 0 0 13 35 1 0 0 0 0 14 16 1 6 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 6 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 46903334 > 1 > 877 > 9 > 1 > 7 > AAADceB7OABgEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAWAAABQAAAHgRASAABrTzh0AYyB4IABgKAACBCAHBCCBAgIAQIiBoOCKgONiKEsRqHeCCmwBGYqheAQAAIAAEABIAAIAAAAgAJAABAAAAAAAAAAA== > N-[[(4R,5S)-8-bromo-2-[(1S)-2-hydroxy-1-methyl-ethyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide > N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide > N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide > N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide > N-[[(4R,5S)-8-bromanyl-4-methyl-1,1-bis(oxidanylidene)-2-[(2S)-1-oxidanylpropan-2-yl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide > N-[[(4R,5S)-8-bromo-2-[(1S)-2-hydroxy-1-methyl-ethyl]-1,1-diketo-4-methyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methyl-benzenesulfonamide > InChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-9-8-17(23)10-20(22)32-21(15)13-24(3)33(27,28)19-7-5-6-18(11-19)31-4/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21-/m1/s1 > SATNWOHXJJUOIC-VWKPWSFCSA-N > 2.9 > 576.05996 > C22H29BrN2O7S2 > 577.5 > CC1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)OC1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C(C)CO > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO > 130 > 576.05996 > 0 > 34 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 13 18 6 14 16 6 17 22 6 19 20 8 19 23 8 20 25 8 23 27 8 25 28 8 26 29 8 26 30 8 27 28 8 29 31 8 30 32 8 31 33 8 32 33 8 $$$$