445455 -OEChem-10311712203D 55 57 0 1 0 0 0 0 0999 V2000 2.4205 0.7965 2.3422 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 -3.8366 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -2.7847 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 2.3926 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 1.1942 -1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -1.2314 0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 0.5893 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 1.4984 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 1.9051 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 1.7881 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -0.0122 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 0.4029 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -0.4423 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 0.9332 -2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 2.7829 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 1.0949 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 -1.0443 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -0.1914 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -1.6271 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -1.1942 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -2.7092 0.6575 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8528 -2.2608 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.5630 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 0.4442 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -0.9304 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 1.1026 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -0.2719 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 0.7447 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 1.4300 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 2.1925 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 2.7272 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 2.7161 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 0.9978 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -1.3444 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -0.7662 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -0.0279 -3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 0.0425 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 1.4588 -3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.5797 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 2.6398 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 3.0966 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 3.6134 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 1.0129 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4901 1.8403 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 0.1292 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -1.4082 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 0.1278 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -1.6251 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -3.0474 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -4.5617 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.9132 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.7038 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.8875 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -0.5648 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4242 2.8490 0.1968 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 > DB07031 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AANFHDFOMFRLLR-LJQANCHMSA-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-/m1/s1 > AANFHDFOMFRLLR-LJQANCHMSA-N > C23H26FNO4 > 399.4552 > 399.18458653 > 4 > 55 > 42.49200649662735 > 1 > 3 > 0 > 1 > 3-fluoro-4-[(2R)-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 > 109.98329999999999 > 4 > 1 > 1.16e-03 g/l > 3-fluoro-4-[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid > 0 $$$$