57519700 -OEChem-12011922433D 70 75 0 1 0 0 0 0 0999 V2000 4.2377 2.4363 -0.6631 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -0.8235 -2.1042 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -2.6557 1.9280 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 -3.5601 0.0277 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9294 -2.2919 0.1572 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 4.3925 -0.5944 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 0.5426 -1.2504 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 0.9757 -1.4736 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3355 -0.2170 0.2288 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 3.2871 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 2.9491 -1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 3.3949 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 2.0241 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 1.6979 -0.8250 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5518 -0.2209 -0.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -3.6004 0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -3.6516 -1.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -1.9741 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 2.4571 1.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -5.1818 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -5.0413 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -5.0097 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 1.4034 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7238 -4.0637 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.0405 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 0.6672 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 0.3007 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -1.0345 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.5246 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -2.5864 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -2.0917 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 1.0210 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -2.6439 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 0.6248 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 0.3012 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 3.4340 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -0.4913 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 -0.8148 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -1.2112 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 3.0601 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6384 -2.4046 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 3.9147 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 1.8578 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 3.5670 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 1.5101 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 2.3647 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0134 0.8207 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -6.1813 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 -4.1144 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -5.9238 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -5.8708 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -4.0617 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 1.4468 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -0.0644 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -0.7431 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -0.2325 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 1.0580 -2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 1.1870 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -0.4474 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 -2.3114 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.7192 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 1.1702 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.5903 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 4.4137 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 3.4982 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -0.7832 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -1.3697 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 4.8542 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 1.1843 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 0.5734 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 1 14 1 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 41 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 44 1 0 0 0 0 7 47 1 0 0 0 0 8 47 1 0 0 0 0 9 47 1 0 0 0 0 12 29 2 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 24 1 0 0 0 0 16 30 2 0 0 0 0 17 24 2 0 0 0 0 17 33 1 0 0 0 0 18 28 2 0 0 0 0 18 30 1 0 0 0 0 19 29 1 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 38 2 0 0 0 0 35 63 1 0 0 0 0 36 40 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 42 44 1 0 0 0 0 42 68 1 0 0 0 0 43 45 2 0 0 0 0 43 69 1 0 0 0 0 44 46 2 0 0 0 0 45 46 1 0 0 0 0 45 70 1 0 0 0 0 M END > DB13095 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQLOVYLALGSISI-HXUWFJFHSA-N/SDF?record_type=3d > FC1=C(OC(F)(F)F)C=CC(CNC(=O)[C@H]2CN(CCN2S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C2=NC3=C(S2)C=NC(=N3)C2CC2)=C1 > InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1 > JQLOVYLALGSISI-HXUWFJFHSA-N > C28H23F7N6O4S2 > 704.639 > 704.111042069 > 8 > 70 > 62.134905522849785 > 0 > 1 > 0 > 0 > (2R)-4-{5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}-N-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperazine-2-carboxamide > 4.78 > 6.875409120999998 > -5.29 > 1 > 6 > 0 > 11.419074530607695 > 2.2895875780685278 > 117.62 > 151.78439999999998 > 9 > 0 > 3.58e-03 g/l > 4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid > 0 $$$$