5080385 -OEChem-04192422452D 64 68 0 1 0 0 0 0 0999 V2000 10.9755 -2.2529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1627 2.3418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9094 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.7850 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 6.4024 -1.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 -0.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -1.9820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2416 -2.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0925 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8616 -0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3243 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8520 -0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0746 -1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0417 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4755 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0990 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8765 -1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6050 1.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6291 -2.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6022 1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1711 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8585 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6267 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1655 2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7344 3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7317 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 -1.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -3.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -2.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -3.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 -3.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -0.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -0.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -1.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -2.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -2.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 -2.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7306 0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 -2.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4669 -3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5978 1.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5383 0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2205 0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4841 -3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8712 1.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5529 2.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4503 -1.0393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0796 -2.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 3.9508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 3.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 15 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 51 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 21 2 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M CHG 1 5 1 M END > 5080385 > 1 > 754 > 4 > 2 > 6 > AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAABUAAAHwQQAAAADCjB2AwywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA== > N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide > N-[(1-ethyl-2-pyrrolidin-1-iumyl)methyl]-5-[(3-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide > N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide > N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide > N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide > N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-(3-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide > InChI=1S/C28H28FN3O2S/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)35-26/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)/p+1 > HJHHRLIJLGIZMN-UHFFFAOYSA-O > 4.9 > 490.19645151 > C28H29FN3O2S+ > 490.6 > CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F > CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC(=CC=C5)F > 79.2 > 490.19645151 > 1 > 35 > 0 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 17 8 16 18 8 17 19 8 18 21 8 19 20 8 20 21 8 24 25 8 24 27 8 25 28 8 26 29 8 26 30 8 27 31 8 28 32 8 29 33 8 30 34 8 31 32 8 33 35 8 34 35 8 8 13 3 $$$$