60162119 -OEChem-09262315163D 70 73 0 0 0 0 0 0 0999 V2000 6.1154 -2.5815 -0.1954 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -0.6157 -0.9647 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 -0.9762 1.1739 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -4.4629 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 2.8238 -2.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6810 2.0284 -0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 -3.1988 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.4624 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -3.7251 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 1.6661 -3.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -0.3740 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 0.1046 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 0.8154 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 0.8921 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 1.5779 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -1.1266 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9189 2.8027 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -2.4643 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.4808 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -3.1564 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -1.1729 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -2.5106 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -2.7750 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.3602 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 1.1390 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -1.0908 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 2.6100 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -4.7242 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.9660 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 3.5566 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -3.2842 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 3.0182 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 3.1438 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 4.9111 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -1.5433 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 4.3727 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 5.3192 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 2.5500 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -1.0630 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 0.7406 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 -0.7555 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 0.4620 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 1.5097 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1451 1.2562 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 0.2223 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 0.9415 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1203 2.4447 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2077 3.1818 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7502 2.2102 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7794 3.6786 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 -2.9755 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 0.5573 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.6455 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -4.2098 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 0.4761 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 0.8075 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 0.7196 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 0.9731 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -5.8077 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -4.2960 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -4.3203 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 2.2913 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -4.0574 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 2.4819 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 4.0219 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 5.6616 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 4.6906 3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 6.3737 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 1.4523 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 1.1948 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 38 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 54 1 0 0 0 0 8 23 1 0 0 0 0 8 26 2 0 0 0 0 9 23 2 0 0 0 0 9 31 1 0 0 0 0 10 38 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 38 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > DB18463 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AWJVIOYPZZZYAX-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1NC1=NC=C(C(CCC2=CC=CC=C2CC(N)=O)=N1)C(F)(F)F)C1CCN(C)CC1 > InChI=1S/C28H32F3N5O2/c1-36-13-11-19(12-14-36)21-8-10-24(25(15-21)38-2)35-27-33-17-22(28(29,30)31)23(34-27)9-7-18-5-3-4-6-20(18)16-26(32)37/h3-6,8,10,15,17,19H,7,9,11-14,16H2,1-2H3,(H2,32,37)(H,33,34,35) > AWJVIOYPZZZYAX-UHFFFAOYSA-N > C28H32F3N5O2 > 527.592 > 527.250809779 > 6 > 70 > 2.775856863964597 > 55.006630301941335 > 1 > 2 > 0 > 0 > 2-{2-[2-(2-{[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)ethyl]phenyl}acetamide > 4.617821649000001 > 1 > 1 > 4 > 1 > 15.090591722571059 > 12.921121662859587 > 9.029221288404978 > 93.37 > 141.35129999999998 > 10 > 0 > 2-{2-[2-(2-{[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)ethyl]phenyl}acetamide > 0 $$$$