3058751 -OEChem-10051720513D 37 38 0 1 0 0 0 0 0999 V2000 -5.5885 0.6200 0.2084 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9636 -0.1725 -1.7115 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -1.5114 -0.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.4349 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 3.8134 -0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 0.7030 0.0289 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2024 2.0914 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.4223 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 2.4965 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 0.2608 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -0.7876 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -1.0672 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 1.1112 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -0.7656 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -1.8267 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -2.1062 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -0.0934 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 0.9338 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -0.9431 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -2.4860 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7408 -0.2829 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 0.7318 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 2.1097 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 2.8308 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 2.5141 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 1.7951 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.2853 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -0.7815 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 1.9129 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -1.4433 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -2.1230 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -2.6174 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 4.5040 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 4.0935 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 1.6059 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -1.7476 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -3.2946 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > DB06731 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WIQRCHMSJFFONW-HNNXBMFYSA-N/SDF?record_type=3d > NCC[C@H](OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 > InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1 > WIQRCHMSJFFONW-HNNXBMFYSA-N > C16H16F3NO > 295.305 > 295.118398628 > 2 > 37 > 28.14578807682388 > 1 > 1 > 0 > 1 > (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine > 3.80 > 3.740639149666666 > -4.51 > 0 > 2 > 1 > 9.767873558652434 > 35.25 > 75.59290000000001 > 6 > 1 > 9.15e-03 g/l > (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine > 1 $$$$