447958 -OEChem-03271814043D 37 39 0 0 0 0 0 0 0999 V2000 4.6494 -0.7431 0.6453 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -2.5138 0.6890 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 -0.8940 0.7536 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -1.6506 -1.1626 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 2.4561 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 1.0576 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -2.6839 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 3.4550 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -0.3852 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.9609 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.5386 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 1.5187 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -0.3357 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 2.3163 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -2.3837 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 0.2614 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 1.8487 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -0.6657 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 0.9216 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 2.0501 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -1.6529 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -1.3273 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 3.2847 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 -3.3566 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 3.4206 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -0.0203 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 2.8247 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.6364 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 1.1876 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 1.9893 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -1.6836 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -0.8215 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -2.5762 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 4.1993 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 -4.3556 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 -3.0771 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 -3.4214 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 14 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > DB02915 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEZFDQUDLQCVNX-UHFFFAOYSA-N/SDF?record_type=3d > CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1 > InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23) > MEZFDQUDLQCVNX-UHFFFAOYSA-N > C16H13F3N4S > 350.361 > 350.081301741 > 4 > 37 > 32.82635756867269 > 1 > 1 > 0 > 1 > 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine > 4.62 > 3.989305189333334 > -5.19 > 0 > 3 > 0 > 13.067005977751396 > 2.6479757947326976 > 50.7 > 85.9171 > 4 > 1 > 2.24e-03 g/l > 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine > 0 $$$$