24880024 -OEChem-10051721013D 46 49 0 0 0 0 0 0 0999 V2000 1.4707 -1.6731 1.6172 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 2.3204 0.9616 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6915 1.7871 -0.0121 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 1.2713 1.8787 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 2.9362 0.7110 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -2.0389 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.7893 0.6845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -2.7985 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -0.2373 -0.6662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -1.3278 0.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -0.5513 0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 2.0475 -1.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -2.9851 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -2.1965 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -2.7288 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 0.1682 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 1.5262 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 2.4393 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -3.2293 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -1.9747 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -0.3256 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 3.7849 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 0.7511 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 0.5294 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 3.8615 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -0.9588 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -1.3707 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 0.7166 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9362 0.1179 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -0.7370 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 1.6647 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -4.0571 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -2.7495 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -2.4271 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.5193 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -0.4402 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -3.9183 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 4.6556 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 1.0248 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -0.7351 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 4.7524 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -0.0554 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -1.6334 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9275 0.2779 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 0.3652 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -1.2295 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 16 2 0 0 0 0 9 28 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 10 40 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 42 1 0 0 0 0 12 18 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 26 30 1 0 0 0 0 26 43 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 44 1 0 0 0 0 30 46 1 0 0 0 0 M END > DB07360 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJHXPDTVQKWKHA-UHFFFAOYSA-N/SDF?record_type=3d > FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1 > InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29) > JJHXPDTVQKWKHA-UHFFFAOYSA-N > C19H15F3N6OS2 > 464.487 > 464.070085127 > 5 > 46 > -0.2910979110499357 > 43.589436707770076 > 1 > 3 > 0 > 1 > 3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea > 4.00 > 4.890720589666666 > -5.12 > 1 > 0 > 4 > -1 > 17.43148985896365 > 7.383833324075407 > 3.8609178259738526 > 91.83000000000001 > 116.10999999999997 > 7 > 1 > 3.49e-03 g/l > tetrahydrofolic acid > 0 $$$$