5080385 -OEChem-05241300272D 64 68 0 1 0 0 0 0 0999 V2000 9.7340 -1.5990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 2.9956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 0.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6679 1.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -2.3215 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 5.1608 -0.9494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 0.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -1.3282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6773 -2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6105 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 -1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2340 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8574 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6349 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3875 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3606 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6170 -0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3852 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9239 3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4929 4.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4901 3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -2.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -1.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -3.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -3.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -2.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -3.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -0.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -3.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -4.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -4.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 -2.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 -2.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3562 1.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 1.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9789 0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 -2.4882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6296 1.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2087 -0.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8380 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2239 4.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8393 4.4835 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-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 > 490.196451 > C28H29FN3O2S+ > 490.612163 > 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 > 490.196451 > 1 > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 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 $$$$