23653789 -OEChem-10051722563D 67 71 0 1 0 0 0 0 0999 V2000 -1.6525 -4.1495 -0.4291 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -1.7787 2.4373 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -1.6866 1.0101 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -2.8552 0.5536 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 2.2227 -3.4246 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 0.0886 -3.7646 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 1.2692 -3.2978 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 1.7365 1.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1608 -0.5204 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 0.3385 0.0452 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4113 0.6933 0.3195 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1742 1.9317 0.7928 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1240 0.5092 1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4935 -0.3836 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 3.1858 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 1.7891 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 1.7900 1.0015 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0361 3.0806 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -0.7468 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -0.2605 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -1.7599 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -1.4334 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.2010 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 2.4307 1.4180 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0311 0.3415 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4092 -2.0864 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 -0.7300 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -2.5848 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -2.3524 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.4831 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 3.0341 2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -3.0442 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 1.7284 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 0.3857 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 0.8531 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 -0.4896 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -0.2559 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -1.6757 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 1.1030 -2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 0.8583 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 1.8502 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 0.3837 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 -0.7627 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.2181 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 4.0721 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 3.3102 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 2.3280 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 2.1615 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 1.8360 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 3.9629 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 3.1320 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2773 -2.2209 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.1506 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -1.0857 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.6875 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 3.2806 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2396 1.3923 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -2.6732 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 -2.6027 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -3.1226 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -2.7066 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 2.2817 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 3.5316 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 3.7705 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 2.5932 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 0.2001 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.9388 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 27 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 29 2 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 67 1 0 0 0 0 M END > DB12973 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FLNYCRJBCNNHRH-OIYLJQICSA-N/SDF?record_type=3d > C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1C1=CC=C(F)C=C1)C1=CC(=O)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F > InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1 > FLNYCRJBCNNHRH-OIYLJQICSA-N > C29H28F7NO2 > 555.537 > 555.200826287 > 3 > 67 > 51.53839637001935 > 0 > 0 > 0 > 0 > 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one > 5.29 > 6.7489285143333335 > -5.05 > 1 > 5 > 0 > 17.121542900360634 > 2.066769871536338 > 29.54 > 134.5793 > 7 > 0 > 4.96e-03 g/l > 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-octahydroisoindol-2-yl]cyclopent-2-en-1-one > 1 $$$$