46848036 -OEChem-10051722373D 70 74 0 0 0 0 0 0 0999 V2000 2.6895 2.6942 0.7652 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 1.9321 2.1626 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 1.9493 0.0364 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -0.2365 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -0.3413 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3184 -0.5664 -1.6874 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -2.3383 0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -4.3543 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -1.4634 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 0.6716 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 0.3967 -1.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 4.8102 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 0.2067 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 -1.4969 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -1.1148 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1533 0.5882 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -0.7065 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -0.8071 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 -0.1997 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 0.3384 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -2.0690 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 0.2219 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.1856 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -1.0401 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 1.7003 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -1.1625 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -2.7199 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -1.8918 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -2.2935 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -3.9301 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -3.5228 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 -4.0096 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 -0.0628 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 2.0059 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 2.7968 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 2.6021 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7799 1.7395 -1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 2.3537 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 4.0212 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 3.1376 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 4.3465 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -2.3273 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -1.8633 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 1.1093 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -0.5144 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -0.3936 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 -2.0147 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.9478 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 1.4186 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -1.6458 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 0.0273 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 0.5759 -3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0813 0.1666 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 -1.0747 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -2.9706 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.1135 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -3.1883 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -3.0104 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -0.9658 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 -4.6203 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -1.9412 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0267 -3.2950 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 -4.9639 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 -4.1708 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 3.6717 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 2.1155 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 1.4070 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 4.4323 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 2.8127 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 4.9947 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 58 1 0 0 0 0 8 30 2 0 0 0 0 8 31 1 0 0 0 0 9 29 1 0 0 0 0 9 33 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 34 2 0 0 0 0 11 33 2 0 0 0 0 11 37 1 0 0 0 0 12 39 1 0 0 0 0 12 41 2 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB11904 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJCJYEYYYGBROF-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=CC=C(C=C2C(F)(F)F)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CC=CN=C3)=C(C)N=C2)CC1 > InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) > BJCJYEYYYGBROF-UHFFFAOYSA-N > C29H29F3N8O > 562.601 > 562.241642075 > 8 > 70 > 57.44032952689827 > 1 > 2 > 0 > 0 > N-(6-methyl-5-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyridin-3-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide > 3.43 > 3.6557978893333347 > -4.74 > 1 > 5 > 1 > 14.179707356190107 > 11.208645069317516 > 7.568682752812557 > 99.17000000000002 > 152.29639999999998 > 8 > 0 > 1.02e-02 g/l > N-(6-methyl-5-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}pyridin-3-yl)-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide > 0 $$$$