46904137 -OEChem-05052416122D 69 72 0 1 0 0 0 0 0999 V2000 8.6719 -2.8561 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.0235 -0.5954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9473 -0.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4061 -1.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9061 1.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4061 0.3285 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5027 1.7007 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.0996 1.6351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1757 1.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0235 1.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4686 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4061 0.3285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0996 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9061 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9061 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2514 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3396 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 2.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 1.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5676 1.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6381 1.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 1.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9765 2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 2.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0961 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7196 2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4796 2.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 1.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3235 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3692 -0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2161 -1.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4431 -0.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 2.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 2.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8270 -2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8427 0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 -0.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5133 -3.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2161 1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -0.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 2.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -0.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 2.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 6 17 1 0 0 0 0 6 60 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 9 37 1 0 0 0 0 10 12 1 6 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 1 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 46904137 > 1 > 779 > 6 > 1 > 7 > AAADcfB7OABAEAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAWAAABUAAAHgRASAABrTzh2AYyB4MABgKAAiBCAHDCCBAgIAQIiBoODKgONiKEsRuHeCjmwBGYqheQwMAOwAEAAIAAIACAAgABAABAAAAAAAAAAA== > (2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol > (2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]-1-propanol > (2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol > (2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol > (2R)-2-[(4R,5S)-8-bromanyl-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-bis(oxidanylidene)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol > (2R)-2-[(4R,5S)-8-bromo-1,1-diketo-4-methyl-5-[[methyl-(4-phenylbenzyl)amino]methyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol > InChI=1S/C28H33BrN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-25(29)15-26(28)35-27(20)18-30(3)17-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21-,27-/m1/s1 > LRORJSKSVZGRTN-LGVUCKNBSA-N > 5.3 > 572.13444 > C28H33BrN2O4S > 573.5 > CC1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)OC1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)C(C)CO > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO > 78.5 > 572.13444 > 0 > 36 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 12 6 13 18 5 15 16 8 15 20 8 16 22 8 20 24 8 22 25 8 23 26 8 23 27 8 24 25 8 26 28 8 27 29 8 28 30 8 29 30 8 31 32 8 31 33 8 32 34 8 33 35 8 34 36 8 35 36 8 9 14 6 $$$$