644241 -OEChem-03021913243D 61 65 0 0 0 0 0 0 0999 V2000 5.9013 -2.8453 -0.5272 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -4.2964 0.3091 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -3.7530 -1.7919 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -3.8749 0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 1.4314 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.6146 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 -0.3091 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 3.0957 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 1.2327 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 1.9730 0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 1.9437 -2.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.1657 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.3590 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -2.1371 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -0.0856 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.8601 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -2.3884 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -2.7737 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -1.5356 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -2.7036 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -1.5706 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -2.8109 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 2.5331 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -3.9416 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 -3.9066 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -3.2341 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 1.8254 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 3.5429 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -2.6953 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 1.0272 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 4.9433 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 2.5247 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 2.7440 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 3.5815 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 3.2423 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 3.9083 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.8012 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 4.0913 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 3.0880 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 0.6775 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 -0.7049 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -3.3821 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -0.7700 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -0.6838 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 2.5430 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -4.8886 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -4.8257 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 1.1805 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 -0.3924 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8366 -2.4674 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -1.9580 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 -3.6673 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 5.1222 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 5.6138 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 5.2060 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 4.6197 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 4.0045 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 4.6849 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 0.8706 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 4.9871 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 3.1804 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 22 2 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 7 49 1 0 0 0 0 8 27 2 0 0 0 0 8 28 1 0 0 0 0 9 30 1 0 0 0 0 9 32 2 0 0 0 0 10 30 2 0 0 0 0 10 35 1 0 0 0 0 11 37 1 0 0 0 0 11 39 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 21 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 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 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 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 38 2 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > DB04868 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HHZIURLSWUIHRB-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=C3)=C2)=CC(=C1)C(F)(F)F > InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) > HHZIURLSWUIHRB-UHFFFAOYSA-N > C28H22F3N7O > 529.5158 > 529.183792976 > 6 > 61 > 52.34690394338325 > 0 > 2 > 0 > 0 > 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide > 4.51 > 5.361539851000001 > -5.42 > 1 > 5 > 0 > 15.855869088033948 > 12.381894938219121 > 5.92246125825737 > 97.62 > 152.85009999999997 > 7 > 0 > 2.01e-03 g/l > nilotinib > 0 $$$$