5288190 -OEChem-10051721083D 46 46 0 1 0 0 0 0 0999 V2000 -0.3875 0.3555 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -2.5245 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 4.3409 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -1.3746 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 1.3337 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 0.8264 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 0.2699 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.0594 0.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7401 0.5629 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 0.0979 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7366 1.1668 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.9940 0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3340 1.5870 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 0.2587 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -2.5003 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 3.4781 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.2100 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -0.9204 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -3.7403 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -1.0176 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -2.1480 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -2.1965 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 1.8246 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.9760 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1700 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 -0.7132 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 -0.6823 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 1.0304 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4398 -0.2029 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 2.1635 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6752 0.7364 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8212 1.2836 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 1.7879 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -1.4635 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 1.4736 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 2.3468 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 1.5552 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 3.7761 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 1.1214 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -0.8956 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -3.7929 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -4.6261 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -3.7235 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 -1.0556 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -3.0661 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -3.1524 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > DB07749 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QRDDFQYJOFVDNR-HOTGVXAUSA-N/SDF?record_type=3d > [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O > InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1 > QRDDFQYJOFVDNR-HOTGVXAUSA-N > C17H24N2O3 > 304.3841 > 304.178692644 > 3 > 46 > -2.2736286525309743e-06 > 33.43867054873087 > 1 > 2 > 0 > 1 > (2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide > 1.47 > 1.4554365626666668 > -3.86 > 0 > 0 > 1 > 0 > 13.962538767585913 > 12.684992275283706 > -1.7599793955159608 > 75.27000000000001 > 84.60570000000001 > 8 > 1 > 4.17e-02 g/l > biotin > 0 $$$$