9968957 -OEChem-10051720513D 49 52 0 0 0 0 0 0 0999 V2000 -3.1183 -3.0223 1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 0.2669 0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 3.8506 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -1.2095 -0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -0.6404 -0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.7553 -0.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -2.3487 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7359 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 1.7520 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 3.0650 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 0.6064 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 3.0662 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 1.0828 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 0.7149 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -2.7157 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -3.5390 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 -1.9910 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.4255 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 0.0124 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 2.3959 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.5835 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -0.7251 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 5.2962 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.4630 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -1.3830 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -2.7230 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -3.3382 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 3.5086 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -1.3150 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 -0.3145 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -1.9273 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -3.6031 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -4.4325 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -3.3143 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -3.7882 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -1.2206 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7327 -2.8700 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 -1.6282 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 4.4630 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 2.6597 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 1.4125 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.9152 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 5.6512 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 5.6088 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 5.6851 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1575 -0.8710 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -2.2459 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -3.2739 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -4.3826 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 5 42 1 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB06834 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZRYCTLOGNCQDG-UHFFFAOYSA-N/SDF?record_type=3d > CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO > InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27) > XZRYCTLOGNCQDG-UHFFFAOYSA-N > C21H22N4O2 > 362.425 > 362.174275968 > 3 > 49 > 0.0003001572842201359 > 39.474963275770776 > 1 > 3 > 0 > 1 > N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide > 3.01 > 2.1928280223333334 > -4.25 > 0 > 0 > 4 > 0 > 14.691348004401645 > 13.913160715386 > 3.47769178722707 > 82.94 > 105.2615 > 4 > 1 > 2.03e-02 g/l > biotin > 0 $$$$