57331386 -OEChem-05201910293D 54 57 0 0 0 0 0 0 0999 V2000 0.8732 0.8053 -0.5775 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -1.9276 0.3483 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 -0.0768 -0.6213 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -0.1163 1.5212 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.1396 -0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 3.3760 -1.2529 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8457 3.3428 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 0.2810 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -0.5510 0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -1.8585 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 2.7764 -0.1542 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.3592 0.2246 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 -0.4364 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5400 1.0592 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 1.0862 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8208 0.2320 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 -1.2612 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1519 -0.4306 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 -0.4948 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 1.1367 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.2982 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.3694 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -0.7034 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.3768 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -0.9549 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -2.0550 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 1.3947 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 -1.2673 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 -0.2476 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 1.0829 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -0.5823 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 -0.5691 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 0.3306 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 -1.0967 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 1.4661 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7087 1.9168 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2999 1.8526 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 1.6292 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2291 -1.6656 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8201 -2.1188 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7072 -0.5386 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6536 0.8735 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 -1.0683 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4073 0.3408 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 0.1740 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -1.1640 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.6916 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 1.8735 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -1.8755 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.1483 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -0.3424 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.9610 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -2.3058 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 1.8743 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 23 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 6 -1 11 1 M END > DB14821 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJDZBXGJNBMCAV-UHFFFAOYSA-N/SDF?record_type=3d > [O-][N+](=O)C1=C2SC(=NC(=O)C2=CC(=C1)C(F)(F)F)N1CCN(CC2CCCCC2)CC1 > InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2 > BJDZBXGJNBMCAV-UHFFFAOYSA-N > C20H23F3N4O3S > 456.48 > 456.14429628 > 6 > 54 > 44.65727270383502 > 1 > 0 > 0 > 1 > 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one > 4.07 > 4.527598535999999 > -5.29 > 0 > 4 > 1 > 8.132344406620089 > 79.04999999999998 > 112.62659999999997 > 5 > 1 > 2.33e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$