24795088 -OEChem-10051722393D 59 62 0 1 0 0 0 0 0999 V2000 -1.6207 2.4976 1.6534 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.5201 3.0158 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 2.4932 1.2156 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -3.4496 0.2139 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 -0.2230 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 1.7412 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.0059 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -0.4023 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -0.2797 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 0.7439 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 0.4286 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1766 -0.5899 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -1.5392 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 0.3889 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -0.4942 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 0.4074 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 1.7474 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 0.1368 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -1.9021 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 1.4061 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 2.3284 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7447 -1.1567 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -2.1839 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -0.6853 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.1546 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -1.9336 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -0.8816 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 1.0992 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -2.6551 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -2.1271 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 1.5957 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 0.8120 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.3055 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 1.6912 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 0.9902 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -2.1727 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -2.1596 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.2652 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -0.2326 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 1.3782 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 0.5286 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.6222 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 -1.4911 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 -2.7479 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1278 1.3866 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 1.6939 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.3439 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 0.9629 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 2.4504 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 3.3225 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -1.3737 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -2.3864 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 1.7241 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -3.6295 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -2.7121 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 2.5645 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5423 1.4700 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4812 0.5794 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 2.2443 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 47 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 27 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB12041 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJGFOYBQOIPQFY-XMMPIXPASA-N/SDF?record_type=3d > CC1=CC=C2C(NC[C@](O)(CC(C)(C)C3=CC(F)=CC4=C3OCC4)C(F)(F)F)=CC=CC2=N1 > InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1 > VJGFOYBQOIPQFY-XMMPIXPASA-N > C25H26F4N2O2 > 462.489 > 462.193040737 > 4 > 59 > 45.38282313251606 > 1 > 2 > 0 > 1 > (2R)-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)pentan-2-ol > 4.99 > 5.0532671570000005 > -5.14 > 1 > 4 > 0 > 18.50961444915319 > 10.862947428440808 > 5.811582539416605 > 54.38000000000001 > 119.04830000000001 > 7 > 0 > 3.37e-03 g/l > mapracorat > 0 $$$$