67501411 -OEChem-05201910323D 60 64 0 0 0 0 0 0 0999 V2000 8.0799 1.2613 -0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -0.1286 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.8472 0.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.5758 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 -2.2872 -0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -1.8929 0.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 1.5500 -0.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8470 0.7025 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 -0.6584 0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -0.8680 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 0.3925 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 1.2128 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -1.1795 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -1.7914 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.0034 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 1.4499 2.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.5767 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 1.0563 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.9620 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -0.9570 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 2.0944 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -3.1495 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.1625 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -0.5385 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -2.3626 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 0.2090 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 -0.8508 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -0.7559 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 3.3969 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 0.0428 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 0.3191 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 1.1998 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 -0.2161 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8042 2.7034 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 0.7096 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 1.9984 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 0.4961 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.4355 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 2.0281 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 3.1219 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 3.2041 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -3.7234 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -1.7859 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 2.3066 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 1.7491 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -4.0565 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 1.9918 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 0.2271 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -3.2579 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -1.6247 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 3.2453 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 4.1270 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 3.8357 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 1.7903 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2462 -1.0331 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -1.4532 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 -0.5999 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6237 2.3556 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 3.3212 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 3.2732 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 25 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 34 1 0 0 0 0 8 33 2 0 0 0 0 9 31 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 39 1 0 0 0 0 17 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 27 2 0 0 0 0 20 43 1 0 0 0 0 21 29 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB14876 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVVPMZUGELHVMH-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=CC(=CC=C1N1N=C(C(C)C)C2=C1N=CC=C2N1C=NC(=C1)C1=CN(C)N=C1)C(N)=O > InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) > NVVPMZUGELHVMH-UHFFFAOYSA-N > C25H26N8O > 454.538 > 454.222957489 > 5 > 60 > 50.35576009640114 > 1 > 1 > 0 > 0 > 3-ethyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide > 3.65 > 3.6353547103333335 > -3.63 > 1 > 5 > 0 > 14.81627674473211 > 4.878066325586581 > 109.44 > 152.6726 > 6 > 1 > 1.06e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$