16721125 -OEChem-10051722453D 55 57 0 1 0 0 0 0 0999 V2000 1.7352 -3.0952 -0.5312 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 3.1841 0.7779 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 1.3650 1.4724 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.9079 -0.6308 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 3.0750 0.4999 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 2.0893 -1.4069 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 3.6172 -1.2461 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0765 1.7156 0.1286 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -4.2789 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -3.1093 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 1.0826 -1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -2.5161 -0.6659 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2354 -0.9070 -0.2922 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7735 -2.7524 0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5775 -1.4982 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -1.2155 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -0.9398 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -3.9372 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -0.2335 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.7787 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 1.1150 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -0.6984 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 0.3412 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -0.9235 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 1.4962 -0.2594 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4677 -1.8193 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.3005 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -0.7797 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 1.7734 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 1.8786 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -0.2651 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 2.5781 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 2.1445 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 1.0834 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -3.0273 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -0.7683 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -1.7504 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -0.3995 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -1.2443 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -1.7204 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.0101 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -4.1593 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -4.8361 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -3.7453 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -0.6619 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -1.9748 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -2.6492 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 1.0958 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.8096 3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 2.8231 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 -0.8020 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 2.6864 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 1.3910 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 2.8587 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 0.3558 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 8 34 1 0 0 0 0 11 25 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 31 2 0 0 0 0 24 46 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 34 2 0 0 0 0 29 50 1 0 0 0 0 31 34 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > DB12419 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWASRJHIEFYJGL-BFUOFWGJSA-N/SDF?record_type=3d > C[C@@H]1CN(CCN1S(=O)(=O)C1=CC=CC(=C1)[C@@](C)(O)C(F)(F)F)C1=CC=C(F)C=C1C(F)(F)F > InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1 > ZWASRJHIEFYJGL-BFUOFWGJSA-N > C21H21F7N2O3S > 514.46 > 514.116110859 > 4 > 55 > 43.65978369772792 > 1 > 1 > 0 > 0 > (2R)-1,1,1-trifluoro-2-(3-{[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl}phenyl)propan-2-ol > 3.71 > 4.730084155666667 > -4.13 > 0 > 3 > 0 > 10.577735656244261 > -1.0050980733387385 > 60.85000000000001 > 111.74120000000005 > 5 > 0 > 3.81e-02 g/l > (2R)-1,1,1-trifluoro-2-{3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-ylsulfonyl]phenyl}propan-2-ol > 0 $$$$