11304743 -OEChem-10051721593D 50 53 0 0 0 0 0 0 0999 V2000 -5.6862 -0.5386 0.3128 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 0.8120 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 0.2999 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -0.2377 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 0.3518 -1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -2.2945 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 0.9060 -1.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -1.2503 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 0.4837 -0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.3648 -1.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -1.9384 0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -1.7217 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -1.4797 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 0.4577 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -0.5553 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 1.2897 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -0.2839 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -2.9464 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 0.2200 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -3.8349 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 0.7324 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 2.6065 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 1.1268 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.9633 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -3.4651 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 1.5066 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 3.3806 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 2.8307 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 0.7561 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 0.5050 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 0.8795 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -0.2820 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.0808 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -3.2200 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -4.7986 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 3.0449 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 -4.1475 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6049 1.0783 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 4.4115 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 3.4334 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 1.7928 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 0.5775 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 0.0873 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 3.0059 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 2.7619 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -1.9928 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -2.7949 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 -0.0902 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 1.6627 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7515 1.1298 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 17 2 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 23 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > DB08931 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXXSNCNJFUAIDG-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2 > InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) > WXXSNCNJFUAIDG-UHFFFAOYSA-N > C20H19FN8O2 > 422.4157 > 422.161500097 > 8 > 50 > 0.003166012889488305 > 41.88654422623815 > 1 > 2 > 0 > 0 > methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate > 2.27 > 2.6855664843333336 > -3.79 > 0 > 0 > 4 > 0 > 18.898015523231738 > 3.5019558254238987 > 138.07000000000002 > 135.24749999999997 > 5 > 1 > 6.82e-02 g/l > biotin > 0 $$$$