11560787 -OEChem-10051720463D 57 60 0 1 0 0 0 0 0999 V2000 -8.1416 -2.7710 -0.7426 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 1.1818 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 1.8410 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 1.0140 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 -0.7580 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -2.0129 -0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 0.6259 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.8264 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.3470 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6384 0.0737 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.5257 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 0.9335 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 0.2364 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 2.6787 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 0.6112 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 0.2582 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 -0.7968 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 0.2840 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.2214 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -1.0326 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 -1.8187 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 -0.7378 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.4083 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.8862 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2793 -1.7894 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -1.3677 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.0700 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -1.9994 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -0.7260 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 1.9529 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -0.3500 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 1.2028 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -0.4330 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.8950 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.4605 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 1.4999 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.2236 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -1.0026 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 2.7292 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 3.4771 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 2.9445 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 0.9551 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 -0.8289 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 1.0720 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 2.2323 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -1.7876 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -2.6380 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6359 -0.7171 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -2.3808 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 1.1029 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 -2.8569 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 0.9900 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 2.6642 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 2.3334 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7315 -0.8198 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5089 -0.6774 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 0.7339 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 17 2 0 0 0 0 13 18 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 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > DB05171 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PUOAETJYKQITMO-LANLRWRYSA-N/SDF?record_type=3d > [H]\C(C1=CC(OC)=C(C=C1)N1C=NC(C)=C1)=C1\CCCN(C1=O)[C@@]([H])(C)C1=CC=C(F)C=C1 > InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1 > PUOAETJYKQITMO-LANLRWRYSA-N > C25H26FN3O2 > 419.5 > 419.200905252 > 3 > 57 > 46.077860291556135 > 1 > 0 > 0 > 0 > (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one > 4.47 > 4.163695522 > -5.41 > 0 > 4 > 0 > 6.274347984772028 > 47.36 > 130.1529 > 5 > 1 > 1.65e-03 g/l > (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene}piperidin-2-one > 0 $$$$