445460 -OEChem-10311712203D 55 57 0 1 0 0 0 0 0999 V2000 2.4086 -0.8658 2.3082 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 3.8467 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 2.8159 -0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -2.4067 0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -1.1561 -1.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 1.2154 0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 -0.4941 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -1.5715 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 -1.3393 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 -2.3068 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 0.0549 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.4495 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 -1.3558 -2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 0.6402 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 -0.9589 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -2.6475 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 1.0749 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 0.1325 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 1.6179 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 1.1515 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 2.6981 0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8490 2.2643 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.5524 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -0.4803 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 0.9532 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -1.1308 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 0.3029 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -0.7392 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 -1.4186 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -1.9036 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 -0.6869 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 -2.9390 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -2.9905 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.7546 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -2.1526 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -1.8236 -3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 1.2120 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 0.2352 -3.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 1.3461 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 -0.5314 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 -0.1524 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -1.7166 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -2.2637 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 -3.4919 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 -3.0391 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 1.4509 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 -0.2008 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 1.5650 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 3.0062 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 4.5670 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 0.8742 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 1.7486 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -1.9370 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 0.6218 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 -2.8581 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 22 2 0 0 0 0 4 29 1 0 0 0 0 4 55 1 0 0 0 0 5 29 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB07294 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AANFHDFOMFRLLR-IBGZPJMESA-N/SDF?record_type=3d > CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@H](O)C(=O)NC1=C(F)C=C(C=C1)C(O)=O > InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1 > AANFHDFOMFRLLR-IBGZPJMESA-N > C23H26FNO4 > 399.4552 > 399.18458653 > 4 > 55 > 41.92339144798784 > 1 > 3 > 0 > 1 > 3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid > 4.55 > 4.756809025333333 > -5.54 > 0 > 3 > -1 > 11.146245188641284 > 3.8707233744032328 > -3.942383091578347 > 86.63 > 109.98329999999996 > 4 > 1 > 1.16e-03 g/l > 3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid > 0 $$$$