118861389 -OEChem-12152013043D 72 75 0 0 0 0 0 0 0999 V2000 6.4651 -3.0891 0.7184 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -4.1796 -0.5421 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -3.7910 1.5503 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -2.2079 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 1.3620 -2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 2.3746 -1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 -0.2277 0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 3.8254 1.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 0.0540 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -2.5380 -0.7297 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -1.9194 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 2.1969 -1.7048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -4.2383 -0.3987 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 3.2551 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 0.0183 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 0.6508 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -1.2687 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.9281 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 1.1235 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -1.3904 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 1.0692 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -2.3174 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 0.7079 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 1.9436 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 2.7792 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -1.2851 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.1618 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3690 0.0253 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -1.1255 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 2.0017 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 2.6081 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 3.3981 3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 3.8842 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -2.9174 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -3.6387 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.5651 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -1.9693 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 2.2770 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -3.2680 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 3.6679 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 3.9475 -2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 4.3014 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 3.1561 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 1.8752 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 3.0602 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -2.1945 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 0.2560 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1535 2.4214 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 3.7118 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 2.9359 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 2.0127 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -0.2944 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7673 0.2159 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 0.8941 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8642 -0.8464 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 2.5382 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 3.6138 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -3.3308 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 2.3837 3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 4.0770 3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.4333 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 2.9022 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 4.2660 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 4.5766 3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 -3.9664 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 3.0570 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -5.6282 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.2554 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -1.5716 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 4.4528 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 4.9626 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 3.1941 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 29 1 0 0 0 0 4 37 1 0 0 0 0 5 38 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 8 18 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 2 0 0 0 0 9 29 1 0 0 0 0 10 26 1 0 0 0 0 10 34 1 0 0 0 0 10 58 1 0 0 0 0 11 22 2 0 0 0 0 11 34 1 0 0 0 0 12 21 1 0 0 0 0 12 38 1 0 0 0 0 12 66 1 0 0 0 0 13 34 2 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 46 1 0 0 0 0 21 27 2 0 0 0 0 22 35 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 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 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > DB16087 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GHKOONMJXNWOIW-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)CCN(C)C1=NC(OCC(F)(F)F)=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C1NC(=O)C=C > InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35) > GHKOONMJXNWOIW-UHFFFAOYSA-N > C28H31F3N8O2 > 568.605 > 568.252206759 > 8 > 72 > 0.9826958524739182 > 57.10617568784056 > 0 > 2 > 0 > 0 > N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide > 4.59 > 5.413320359333334 > -4.82 > 1 > 1 > 4 > 1 > 14.08941216412602 > 12.174737809778495 > 8.745120329445678 > 100.44 > 154.24370000000002 > 12 > 0 > 8.67e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$