24905152 -OEChem-10051721133D 39 42 0 0 0 0 0 0 0999 V2000 2.6464 1.0377 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 1.4002 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.9633 -0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -2.9829 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.9262 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.1662 0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.0549 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.8735 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.3119 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.2320 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 0.2144 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 2.8814 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 2.9595 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -2.2618 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 0.2443 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 0.1687 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 0.2286 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 0.1823 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 0.1531 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 -2.2986 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.2579 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 0.2414 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 0.1956 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 1.5430 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 3.4535 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 3.5901 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 2.2341 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 3.5347 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 2.3681 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 3.6698 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 0.2798 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 0.1444 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 0.1171 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -2.9065 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.2938 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -2.4159 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -3.9369 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8926 0.2636 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 0.1807 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 9 2 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 20 2 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 23 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > DB08054 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GEZALMMCQYDFML-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1 > InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21) > GEZALMMCQYDFML-UHFFFAOYSA-N > C17H16N6 > 304.3491 > 304.143644542 > 5 > 39 > 0.002267302024362239 > 33.070171924938904 > 1 > 1 > 0 > 1 > 1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine > 2.58 > 2.593580347333334 > -3.69 > 0 > 0 > 4 > 0 > 19.664412396479506 > 4.381465873371936 > 82.51 > 100.7728 > 2 > 1 > 6.16e-02 g/l > tetrahydrofolic acid > 0 $$$$