155309155 -OEChem-09152318023D 62 66 0 0 0 0 0 0 0999 V2000 -0.2647 -3.1590 -2.3190 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -4.4215 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 3.3072 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 2.4184 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 2.3452 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 0.0774 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 -1.8486 -0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 3.0714 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -3.0289 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 -5.4251 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 1.5064 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 0.2444 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.3957 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 1.7594 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.9092 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.9563 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 3.8582 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 -0.4513 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 2.1518 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 2.0542 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -1.4881 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -1.5888 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 2.5390 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 2.4416 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 2.6839 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 1.4244 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -2.6526 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -2.7533 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -3.2851 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 3.3569 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -4.2859 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 3.7496 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 3.2295 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -2.9334 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 4.5910 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -5.2562 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -4.0228 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -1.5581 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 4.1867 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 4.1146 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 4.3396 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.0426 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.8687 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -1.0077 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -1.1875 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 2.7064 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 2.5502 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5697 1.8162 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -3.2411 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.4278 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -2.2787 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 3.1600 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 3.7066 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 3.4171 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 2.1468 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2163 4.9158 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 4.9864 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -6.1704 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -3.9275 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -1.3661 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -0.8016 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.4379 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 30 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 14 2 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 26 2 0 0 0 0 7 18 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 31 1 0 0 0 0 9 34 2 0 0 0 0 10 31 2 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > DB18300 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XOQVZSSDIQQUGO-UHFFFAOYSA-N/SDF?record_type=3d > CN1C2=NC=NC(N)=C2C(=C1C1=CC=C(NC(=O)C(C)=C)C=C1)C1=CC=C(OC2=NC=CC(C)=N2)C(F)=C1 > InChI=1S/C28H24FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-14H,1H2,2-4H3,(H,35,37)(H2,30,32,33) > XOQVZSSDIQQUGO-UHFFFAOYSA-N > C28H24FN7O2 > 509.545 > 509.197551204 > 6 > 62 > 1.9316688909705246 > 53.508727895857376 > 1 > 2 > 0 > 0 > N-[4-(4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide > 4.638807807333334 > 1 > 1 > 5 > 0 > 14.327988154893934 > 7.189087755205108 > 120.84 > 145.3487 > 6 > 0 > N-[4-(4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide > 0 $$$$