16040279 -OEChem-10051721093D 47 50 0 1 0 0 0 0 0999 V2000 4.0303 -0.4883 2.5558 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 0.3111 -2.1632 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 -0.1302 0.1399 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 2.5930 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -1.8562 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 0.2512 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 0.3221 -0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -2.4553 -0.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.0422 0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7719 -1.0974 -0.6516 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2606 -1.0253 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 1.3405 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 1.4747 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -0.0659 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.3998 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.1966 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -0.2908 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 0.1376 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 0.2482 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 0.1158 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 -0.3124 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 -0.9251 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 1.4772 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 -0.1093 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -0.8277 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7167 0.3757 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 1.5482 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 -1.1654 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.2185 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -0.8995 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -1.6653 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.3978 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 1.6287 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 2.0914 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 -0.3396 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 1.3831 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -2.6421 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -2.5395 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -0.7653 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 0.9520 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.3093 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 -0.4877 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -1.8793 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 2.3855 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5651 2.4943 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 -1.6001 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6175 -1.3159 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > DB07830 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DIRIFWIKLRTNMB-DYVFJYSZSA-N/SDF?record_type=3d > [H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F > InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1 > DIRIFWIKLRTNMB-DYVFJYSZSA-N > C20H19F3N2O3 > 392.3717 > 392.134777099 > 4 > 47 > 0.986471840532584 > 37.47584604117528 > 1 > 1 > 0 > 1 > (4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one > 2.38 > 2.4701004266666664 > -3.54 > 0 > 1 > 4 > 1 > 8.862845883956329 > 64.78999999999999 > 95.12490000000001 > 4 > 1 > 1.13e-01 g/l > biotin > 0 $$$$