23624249 -OEChem-10051720573D 47 50 0 0 0 0 0 0 0999 V2000 2.8281 -1.2052 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -1.0802 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -2.7444 0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -0.6970 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.2986 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.7089 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -2.7680 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 5.1702 1.5678 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 -2.9660 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -2.6039 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -4.0206 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -2.4915 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -3.2615 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -2.3258 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -2.0380 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -2.7746 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -0.1014 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -2.0496 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 2.2534 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 4.1413 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 1.8985 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 3.5522 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 2.8424 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 4.4963 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 5.1505 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 -2.1318 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 5.1651 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 -2.9990 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -2.3846 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -2.0371 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 -4.7530 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -4.3999 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -4.3345 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -0.3671 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -3.7463 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -3.8524 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 1.6966 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 0.9159 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 3.8410 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -3.7255 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 2.5555 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 5.5045 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 4.9546 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 6.1490 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -1.6040 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -1.4211 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -2.8805 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 7 40 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > DB07168 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MFMSRHREFZCFSN-UHFFFAOYSA-N/SDF?record_type=3d > CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1 > InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27) > MFMSRHREFZCFSN-UHFFFAOYSA-N > C19H20N8 > 360.4157 > 360.18109268 > 7 > 47 > 0.0006707006699551356 > 40.14838756591872 > 1 > 4 > 0 > 1 > 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile > 4.03 > 3.4877355356666673 > -3.80 > 1 > 0 > 4 > 0 > 13.848921679670601 > 12.973283638081067 > 3.3419926467766827 > 114.34 > 107.0924 > 7 > 1 > 5.65e-02 g/l > biotin > 0 $$$$