132260161 -OEChem-07192117153D 38 41 0 0 0 0 0 0 0999 V2000 -1.1562 2.8507 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 0.1890 1.8684 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -0.8464 1.1081 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -1.4794 -0.9045 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -2.3936 0.8054 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 3.0963 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -4.5241 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -2.8943 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 1.2115 -0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -0.1313 -1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 0.5807 -1.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 1.9610 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.2880 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.0836 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -0.8673 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 1.9037 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 1.6804 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 0.6451 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.8186 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 -2.3217 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 -0.9046 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.4847 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.3485 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -0.1428 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.0318 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.0326 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -1.1951 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -3.2328 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.6555 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.0337 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -2.5762 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -2.4847 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -1.9366 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 2.4684 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -1.2677 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 2.9472 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 1.1986 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -5.1500 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 28 1 0 0 0 0 7 38 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > DB16707 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORQGHAJIWGGFJK-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=NN(CC2=NC3=CC(=CC=C3S2)C(F)(F)F)C(=O)C2=CSC=C12 > InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25) > ORQGHAJIWGGFJK-UHFFFAOYSA-N > C17H10F3N3O3S2 > 425.4 > 425.011568031 > 5 > 38 > 0.9946283779801155 > 37.138024943418905 > 1 > 1 > 0 > 1 > 2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3H,4H-thieno[3,4-d]pyridazin-1-yl)acetic acid > 3.17 > 3.3607381867906923 > -5.31 > 0 > -1 > 4 > -1 > 3.6878339927734505 > 2.285207508145869 > 82.85999999999999 > 95.3269 > 5 > 1 > 2.10e-03 g/l > (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}thieno[3,4-d]pyridazin-1-yl)acetic acid > 0 $$$$