51346455 -OEChem-10051722583D 59 63 0 1 0 0 0 0 0999 V2000 -7.1520 -1.2791 -1.2904 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 0.5930 -0.2496 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 0.3479 -2.3028 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 1.1598 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -1.7010 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 0.6004 0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 1.3304 -0.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.4374 0.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 0.3905 -0.9848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -0.5566 0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.7613 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 1.0735 0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5435 0.0982 1.8226 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1800 2.0789 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 1.3979 2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.1619 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -0.7747 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 0.7085 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.6841 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.9226 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.8550 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 2.3071 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -2.4660 1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 2.5486 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 3.7479 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 0.2258 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 4.0530 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 -0.0677 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -1.8921 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 -0.8512 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 -0.5905 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 -2.2047 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2077 -0.3084 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -0.1472 -2.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 1.4467 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -0.3832 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 3.0410 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.2544 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.2198 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 2.0484 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.2005 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -2.3883 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 2.1516 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -3.3745 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 3.8487 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 4.3116 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 2.1114 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 2.2937 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 4.3967 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 4.7289 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.8432 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -0.8271 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.6011 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -3.4226 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 1.2854 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 -2.9141 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 0.5176 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -1.0200 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 0.3796 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 18 2 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 53 1 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 9 55 1 0 0 0 0 10 28 2 0 0 0 0 10 29 1 0 0 0 0 11 29 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > DB13059 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYYNGWLOYLRZLK-RBUKOAKNSA-N/SDF?record_type=3d > CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1C1=C2C=CC(NC2=NC=C(C(NC3CCC3)=N2)C(F)(F)F)=C1 > InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 > RYYNGWLOYLRZLK-RBUKOAKNSA-N > C23H25F3N6O2 > 474.488 > 474.199108558 > 6 > 59 > 47.42151004260529 > 1 > 3 > 0 > 1 > N-{2-[(1R,8S)-4-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl}acetamide > 3.48 > 2.363231367000001 > -4.10 > 1 > 5 > 0 > 13.3600849966097 > 12.57094270971588 > 4.240181761037201 > 99.25000000000001 > 120.50110000000001 > 7 > 1 > 3.77e-02 g/l > N-{2-[(1R,8S)-4-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl}acetamide > 0 $$$$