447721 -OEChem-04232016173D 66 70 0 1 0 0 0 0 0999 V2000 2.0359 -5.8251 -0.2358 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -4.9798 1.6470 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -5.7942 0.2491 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 1.2526 -1.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 0.9453 1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -0.5943 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 1.5739 1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.8634 1.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 1.3622 3.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 0.8275 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 1.9825 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.3255 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 2.3903 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 0.1754 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 0.3684 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 0.3066 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -0.6396 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 2.0309 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 0.6376 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -1.5644 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -2.8147 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.2196 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 0.0243 2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -3.7149 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 1.8848 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -2.1197 -2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 3.5047 0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5632 0.4309 3.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.3674 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -5.0495 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 2.5943 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 4.8516 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 2.6461 -2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 1.7295 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.8068 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 0.8901 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 0.9288 -3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 1.1910 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 1.6811 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 2.8517 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -1.1006 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 -0.8033 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 2.8293 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 3.1671 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 0.5199 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4725 -0.6524 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5666 0.8970 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 2.8354 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.4250 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 1.6472 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -3.0925 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.2520 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -0.7273 3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -1.8515 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 3.7316 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.0060 4.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -4.0550 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 3.0718 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 4.7290 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 5.4888 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 5.3834 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 3.3266 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 1.6894 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 1.8361 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 0.2089 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.2750 -3.8616 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 13 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 58 1 0 0 0 0 9 25 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB01761 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QICPQLFMWYQJGX-SFHVURJKSA-N/SDF?record_type=3d > C[C@H](NC1=NC(=CC=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC=CC(=C1)C(F)(F)F)C1=CC=CC=C1 > InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1 > QICPQLFMWYQJGX-SFHVURJKSA-N > C28H29F3N6 > 506.5653 > 506.240579573 > 5 > 66 > 1.0093607152223278 > 53.39221058813394 > 0 > 2 > 0 > 0 > 4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine > 5.43 > 5.5381973890000005 > -5.06 > 1 > 1 > 5 > 1 > 14.105217760796767 > 10.000590683557418 > 67.66 > 139.99689999999998 > 7 > 0 > 4.38e-03 g/l > (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one > 0 $$$$