91933867 -OEChem-10051722333D 76 78 0 1 0 0 0 0 0999 V2000 -4.4718 5.8762 0.4647 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 4.5030 -0.4479 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9365 4.8463 1.7094 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 2.3255 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -3.2056 -0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -6.5173 -1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -6.0600 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -3.8969 0.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0381 -0.5127 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -0.0855 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 0.6997 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2037 -1.5658 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 -1.1624 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 2.3099 -0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6511 1.1292 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 0.7132 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 3.4372 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 -0.6207 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 0.8491 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -0.2213 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 1.2484 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 2.2245 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 0.4353 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 0.9305 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 1.9318 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 3.5734 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 2.6257 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 0.8366 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 2.9961 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.7431 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 0.4641 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 0.1238 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1254 4.7065 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -0.8092 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -1.1494 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -1.6160 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 -2.9439 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -5.2637 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -6.1777 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -6.2347 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7551 -0.4596 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 -2.4958 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 -1.1789 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 -1.8290 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 1.1936 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9940 1.4514 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7133 -1.5028 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9494 0.3827 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 -2.0290 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 2.5202 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 3.2995 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 4.3804 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -1.3495 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 1.2819 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.6477 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 1.9780 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 2.6458 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 3.7534 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 3.4926 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 0.3039 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 3.8167 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 3.4445 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 2.3521 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -1.1638 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -1.5439 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.4570 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 1.0726 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 0.4760 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.1567 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -1.7312 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -3.6634 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -5.5906 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 -5.2914 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 -5.8184 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 -7.1977 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -6.5589 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 37 2 0 0 0 0 6 40 1 0 0 0 0 6 76 1 0 0 0 0 7 40 2 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 71 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 48 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 41 1 0 0 0 0 13 47 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 33 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > DB11704 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FASLTMSUPQDLIB-MHZLTWQESA-N/SDF?record_type=3d > CC1=CC(O[C@@H](CCC(F)(F)F)C2=CC=C(C=C2)C(=O)NCCC(O)=O)=CC(C)=C1C1=CC=C(C=C1)C(C)(C)C > InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1 > FASLTMSUPQDLIB-MHZLTWQESA-N > C32H36F3NO4 > 555.638 > 555.259643132 > 4 > 76 > 59.134109008403165 > 0 > 2 > 0 > 0 > 3-({4-[(1S)-1-({4'-tert-butyl-2,6-dimethyl-[1,1'-biphenyl]-4-yl}oxy)-4,4,4-trifluorobutyl]phenyl}formamido)propanoic acid > 6.28 > 8.122312116666667 > -6.91 > 1 > 3 > -1 > 14.909847049758671 > 3.8886068129527125 > -0.8526466337368542 > 75.63 > 150.1045000000001 > 12 > 0 > 6.76e-05 g/l > 3-({4-[(1S)-1-({4'-tert-butyl-2,6-dimethyl-[1,1'-biphenyl]-4-yl}oxy)-4,4,4-trifluorobutyl]phenyl}formamido)propanoic acid > 0 $$$$