118574355 -OEChem-09202313313D 49 51 0 0 0 0 0 0 0999 V2000 -6.3208 4.9100 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 1.3341 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 2.6469 0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 -2.6188 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -2.2765 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -4.5021 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 1.2822 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 4.6782 0.9793 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 1.3221 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -1.2973 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6517 -1.8823 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -2.8270 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 3.7199 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 1.0130 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.3216 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.2967 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 -0.9880 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -0.0611 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -1.8604 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -0.9937 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -3.1591 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.9498 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 -0.0830 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -4.1871 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 5.0205 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.8883 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -4.9844 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 2.2344 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 3.5960 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 2.8234 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 3.5179 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 3.8415 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 1.7588 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 0.5497 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -0.4999 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 -1.7584 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 -3.3247 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -2.5457 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -0.9974 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -0.9874 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.6036 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -4.6201 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 5.8482 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 5.2479 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -6.0658 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1259 0.9540 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 2.1499 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 1.9589 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 5.7590 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 49 1 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 12 2 0 0 0 0 5 21 1 0 0 0 0 6 21 2 0 0 0 0 6 27 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 7 46 1 0 0 0 0 8 29 3 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DBMET03718 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OSFDLPGCGJPSGU-UHFFFAOYSA-N/SDF?record_type=3d > OCCNC1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1 > InChI=1S/C21H20N6O2/c22-10-12-24-20(29)16-3-1-15(2-4-16)19-9-11-25-21(27-19)26-18-7-5-17(6-8-18)23-13-14-28/h1-9,11,23,28H,12-14H2,(H,24,29)(H,25,26,27) > OSFDLPGCGJPSGU-UHFFFAOYSA-N > C21H20N6O2 > 388.431 > 388.164773908 > 7 > 49 > 2.3680955084971638 > 41.88170831238463 > 1 > 4 > 0 > 1 > N-(cyanomethyl)-4-[2-({4-[(2-hydroxyethyl)amino]phenyl}amino)pyrimidin-4-yl]benzamide > 1.5944475913333338 > 1 > 0 > 3 > 0 > 14.765398115973966 > 14.019036527264149 > 5.625162111887902 > 122.96 > 111.44379999999998 > 8 > 1 > N-(cyanomethyl)-4-[2-({4-[(2-hydroxyethyl)amino]phenyl}amino)pyrimidin-4-yl]benzamide > 0 $$$$