null CDK 0225161911 null 54 57 0 0 0 0 0 0 0 0999 V2000 -4.8268 9.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 9.3237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 8.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 10.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 8.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 9.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 8.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 9.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 10.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 8.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 9.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 9.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 8.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 7.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 7.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 7.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 8.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 7.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 8.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 7.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 6.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 6.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 5.8589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 6.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 5.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 5.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 6.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 5.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 5.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 5.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 6.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 3.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 3.7736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 2.6069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.6069 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 7.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 7.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 7.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 6.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 6.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 6.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 6.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 5.3582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 4.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 4.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 4.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 4.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 10.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 10.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 10.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 10.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 4 0 0 0 12 13 2 0 0 0 0 13 14 1 4 0 0 0 14 15 1 0 0 0 0 16 15 1 4 0 0 0 16 17 2 0 0 0 0 17 10 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 46 1 0 0 0 0 12 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > CHEBI:125163 > 4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester > 2 > C37H45F3N2O10S2 > 798.889 > 798.24677 > 0 > CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC(=CC=C2)OC(F)(F)F)C3=CC=C(C=C3)CN4CCCC4)CCCO > InChI=1S/C37H45F3N2O10S2/c1-53(46,47)19-17-50-35(44)32-22-28(8-6-16-43)23-34(30-12-10-27(11-13-30)24-41-14-3-4-15-41)42(26-33(32)36(45)51-18-20-54(2,48)49)25-29-7-5-9-31(21-29)52-37(38,39)40/h5,7,9-13,21-23,26,34,43H,3-4,6,8,14-20,24-25H2,1-2H3 > MNIDKIPJVGQOEN-UHFFFAOYSA-N > LSM-36628 $$$$