16063245 -OEChem-10051722443D 60 64 0 0 0 0 0 0 0999 V2000 5.9733 -2.1173 -1.5204 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -3.8484 -0.9173 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -2.7363 -2.7001 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -3.6010 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 1.4514 1.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -1.5823 0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -0.5077 1.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 3.0559 1.8205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 1.0182 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 1.7161 1.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 3.4838 -2.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 2.0038 -2.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 0.2896 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -1.2267 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.7042 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -0.0603 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -0.5323 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -2.0540 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -2.7867 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -1.6982 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -2.9414 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -1.6209 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -2.7066 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 2.3536 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -4.0299 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -4.1072 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -2.5830 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 1.9222 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 3.3302 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -3.0539 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 4.5428 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 0.8025 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 2.2847 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 3.3071 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 2.9611 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 2.5148 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 1.7875 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 3.7002 -3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 2.9731 -3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 0.5469 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -0.2952 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -2.9733 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -0.9387 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -0.6568 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 2.2648 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -4.9506 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -5.0840 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 1.4316 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -0.6170 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 -2.4560 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -4.0874 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1234 -2.7212 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 5.4374 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 4.5569 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 4.5984 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 4.3254 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 3.6980 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 1.0125 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 4.4789 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 3.1476 -4.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 23 2 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 8 29 1 0 0 0 0 9 32 1 0 0 0 0 9 33 2 0 0 0 0 10 32 2 0 0 0 0 10 35 1 0 0 0 0 11 36 2 0 0 0 0 11 38 1 0 0 0 0 12 37 2 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 22 44 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 37 58 1 0 0 0 0 38 39 2 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > DB12323 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DUPWHXBITIZIKZ-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=N3)=C2)=CC(=C1)C(F)(F)F > InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37) > DUPWHXBITIZIKZ-UHFFFAOYSA-N > C27H21F3N8O > 530.515 > 530.179041817 > 7 > 60 > 52.465194865141555 > 1 > 2 > 0 > 0 > 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide > 3.77 > 4.529717749666666 > -5.36 > 1 > 5 > 0 > 14.36748823239218 > 12.221414036024887 > 6.29390566954884 > 110.51 > 150.32119999999995 > 7 > 0 > 2.34e-03 g/l > 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyrazin-2-yl)pyrimidin-2-yl]amino}benzamide > 0 $$$$