57335384 -OEChem-10051722373D 68 71 0 0 0 0 0 0 0999 V2000 7.4320 -1.1859 -0.2921 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 0.3291 -1.6572 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 0.6833 0.4821 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7717 0.0236 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -3.9114 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.4944 1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 -0.7137 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 0.3120 -0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -2.7115 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -0.7627 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.8893 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 1.1952 -0.7535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 2.8284 1.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 0.7100 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 -1.6084 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 1.1373 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 -1.0157 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 -1.2138 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8370 0.7171 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -2.3244 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -0.6039 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -2.8253 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1133 2.0990 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 -1.1047 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -2.2154 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 -2.0913 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -3.6604 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -0.2005 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -0.9069 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -2.2619 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 2.2605 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -0.2832 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 2.0152 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 3.5643 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 3.0736 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 4.6226 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 4.3773 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 1.5971 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 1.7569 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 0.6931 2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 0.8976 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 1.3304 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -1.7659 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -2.5841 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -1.6866 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 -0.9035 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 2.1888 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 1.0440 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -2.8084 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 0.2478 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7305 2.8527 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6618 2.2265 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1939 2.2392 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.6281 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 -3.6787 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -4.6205 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -3.1577 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 -3.0534 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.9144 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 1.4766 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.0135 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 3.7701 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 5.6377 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 5.2118 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 3.6572 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 2.7471 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -0.3142 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 0.8199 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 38 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 10 26 1 0 0 0 0 10 28 2 0 0 0 0 11 26 2 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 12 60 1 0 0 0 0 13 35 1 0 0 0 0 13 38 1 0 0 0 0 13 65 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > DB11907 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUFOZJXAKZVRNJ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1NC1=NC=C(C(NC2=CC=CC(NC(=O)C=C)=C2)=N1)C(F)(F)F)N1CCN(CC1)C(C)=O > InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) > HUFOZJXAKZVRNJ-UHFFFAOYSA-N > C27H28F3N7O3 > 555.562 > 555.220572279 > 8 > 68 > 54.65551528481908 > 1 > 3 > 0 > 0 > N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide > 4.42 > 4.099068924333334 > -4.54 > 1 > 4 > 0 > 14.61260208279337 > 13.627679275033177 > 3.61624701899865 > 111.72 > 146.65170000000003 > 9 > 0 > 1.62e-02 g/l > N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide > 0 $$$$