16750192 -OEChem-10051720463D 43 45 0 1 0 0 0 0 0999 V2000 5.0636 1.5444 1.8699 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 0.0630 0.3406 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 2.0648 -0.2417 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -2.3832 0.4304 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -2.0184 1.7916 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 -2.4405 -0.3119 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -0.3926 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 2.5427 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.5635 -0.6116 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.2353 2.4079 -0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 0.0240 -0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4923 -1.9893 -0.9723 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7357 -1.1527 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -2.1205 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.6057 0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2971 0.1732 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -2.8656 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.0767 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -0.4573 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 1.5378 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.2696 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 1.6440 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.2771 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.3428 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.4252 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 1.8809 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -1.8107 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 0.7707 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -2.2650 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -0.8382 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -1.6746 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 -1.7893 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -3.1427 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.4369 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 -3.9218 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -2.6660 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -2.7401 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -1.5017 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.0668 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -0.8982 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 3.3416 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 3.4002 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.0044 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 M END > DB05234 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWLLYFXDDGGHOE-BCSUUIJWSA-N/SDF?record_type=3d > C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1 > InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1 > HWLLYFXDDGGHOE-BCSUUIJWSA-N > C17H16F6N2O2 > 394.3116 > 394.111596996 > 3 > 43 > -0.00012265282590137675 > 32.63021357696556 > 1 > 2 > 0 > 1 > 6-[(2R,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one > 4.29 > 3.5759087539999994 > -4.06 > 0 > 0 > 3 > 0 > 14.469282526135181 > 10.91037864853729 > 0.45638702989455743 > 52.57000000000001 > 87.96490000000001 > 4 > 1 > 3.44e-02 g/l > tetrahydrofolic acid > 0 $$$$