16040281 -OEChem-10051721163D 51 54 0 0 0 0 0 0 0999 V2000 6.6179 3.0475 -0.4463 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 3.1301 -0.6892 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 2.6758 1.2579 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -3.1746 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.5453 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -1.2773 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 1.3907 1.7877 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 0.4478 -0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 -0.2536 -2.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -1.4212 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 -2.7698 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -1.7823 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 -0.9237 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -3.6208 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -3.1233 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 0.8318 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 1.5518 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -3.3300 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -1.1642 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -1.9651 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 0.1994 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.9664 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 0.9338 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 2.9116 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -1.7609 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 0.3699 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 -0.9938 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 3.5118 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 2.7147 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 2.4243 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 0.8678 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 0.2562 -2.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 -0.1257 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 0.1217 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 -1.0162 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -4.6743 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.8440 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -0.2941 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -4.3782 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -2.7773 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -3.2887 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 0.6918 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 3.5182 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 -2.8206 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 0.9505 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 -1.4580 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 4.5700 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 3.1344 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 1.2634 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 0.1555 -3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7653 -0.5267 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 16 1 0 0 0 0 7 29 2 0 0 0 0 8 23 2 0 0 0 0 8 33 1 0 0 0 0 9 32 1 0 0 0 0 9 33 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > DB08221 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NESXBRNDMQUVNG-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1 > InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33) > NESXBRNDMQUVNG-UHFFFAOYSA-N > C24H18F3N5O > 449.4278 > 449.146344838 > 5 > 51 > 0.007372139687670126 > 43.958095716672354 > 1 > 2 > 0 > 1 > N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide > 4.19 > 5.382676698666668 > -5.38 > 1 > 0 > 4 > 0 > 15.865390828921848 > 15.059304795021129 > 4.868622797963066 > 79.80000000000001 > 120.67770000000002 > 6 > 0 > 1.88e-03 g/l > tetrahydrofolic acid > 0 $$$$