216208 -OEChem-05201910593D 72 75 0 1 0 0 0 0 0999 V2000 -3.6709 -2.0394 -1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -0.8393 1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 1.1383 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.9122 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 -1.5442 1.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -1.7765 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1668 -1.3799 1.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -1.6375 -0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -4.6308 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -1.0786 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1717 -1.9692 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 -1.0145 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 0.3164 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -0.6292 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.5314 2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -1.7035 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -1.1811 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 1.1462 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.2163 -0.5969 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9249 -2.2840 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 1.9255 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 1.1222 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 0.1246 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 2.6950 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3965 1.8918 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -2.9761 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -3.1867 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 2.6782 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5683 -2.6853 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -2.5099 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 2.4074 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 3.4321 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 4.1134 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 3.6917 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 5.0663 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 4.6446 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 5.3319 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -3.0107 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -1.9720 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 0.8479 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.2436 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 0.4183 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -0.7486 3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 -2.5674 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -1.2078 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -1.9924 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6376 -1.5166 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -3.1772 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 -2.5404 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 1.9661 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.5304 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 0.4112 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 0.0512 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.9149 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 3.3105 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 1.8819 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 3.2787 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -3.1342 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 -2.9228 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.5985 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -2.7632 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -1.4182 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -2.8129 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.6797 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 2.3705 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -5.0019 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -5.1161 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 3.9125 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 3.1606 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 5.6010 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 4.8511 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 6.0736 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 27 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > DB15205 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KVLLHLWBPNCVNR-SKCUWOTOSA-N/SDF?record_type=3d > CN1N=C2CCN(C[C@@]2(CC2=CC=CC=C2)C1=O)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N > InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 > KVLLHLWBPNCVNR-SKCUWOTOSA-N > C28H35N5O4 > 505.619 > 505.268904627 > 6 > 72 > 54.58554415632173 > 1 > 2 > 0 > 0 > N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-2H,3H,3aH,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(benzyloxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide > 1.59 > 2.000897813999999 > -4.40 > 1 > 4 > 1 > 15.151091913139137 > 12.189243088749237 > 8.341674156902402 > 117.33 > 140.1712 > 9 > 0 > 2.00e-02 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 $$$$