72734520 -OEChem-10032011313D 62 66 0 0 0 0 0 0 0999 V2000 1.8861 -0.2570 0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -1.5880 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -3.6352 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 1.8990 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 1.6729 -0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 2.5735 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 2.2481 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.5022 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6090 1.5902 0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -3.3696 0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 0.9990 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 2.9940 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 0.5302 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 2.4613 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 2.0654 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 1.2152 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 0.9661 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 3.3335 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.1349 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 3.5023 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 2.4030 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 1.7274 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.0787 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 1.3660 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -0.3401 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 -0.4781 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3180 0.4748 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -1.8932 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -2.4760 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -1.6203 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -2.7860 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -2.5131 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -1.9306 -2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -3.7478 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -4.3399 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 -4.7627 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 3.7369 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 0.1129 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 1.5301 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 3.4968 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -0.1366 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.0571 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 3.3176 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 1.8570 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0441 0.6577 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 0.5712 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 2.0694 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 4.2094 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 0.2643 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 4.4948 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 3.5214 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 -1.4661 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 2.4458 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 0.4581 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -2.6864 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -1.1669 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -2.7211 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 -1.7166 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -3.5331 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -4.4241 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -5.1916 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -4.6975 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 34 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 25 2 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > DB15327 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOFYSRZSLXWIQB-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=C(F)C=C(NC2=NC(OC3=CC=CC(NC(=O)C=C)=C3)=C3C=CNC3=N2)C=C1 > InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32) > UOFYSRZSLXWIQB-UHFFFAOYSA-N > C26H26FN7O2 > 487.539 > 487.213201268 > 6 > 62 > 2.009772645550269 > 52.33627401624009 > 1 > 3 > 0 > 0 > N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide > 4.33 > 4.821284762666667 > -4.25 > 1 > 1 > 5 > 1 > 14.016029091171264 > 12.595923961462013 > 7.24851031177104 > 98.41000000000001 > 138.95369999999994 > 7 > 1 > 2.76e-02 g/l > N-{3-[(2-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide > 0 $$$$