5289091 -OEChem-12161919053D 64 66 0 1 0 0 0 0 0999 V2000 -1.1157 0.0587 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 2.0037 -1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 0.9048 -3.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -0.5036 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -0.4704 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.7111 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 0.9038 -0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 -1.5006 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -0.0612 -0.3395 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4151 -0.4180 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 1.5747 -0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6380 -1.1998 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 2.9808 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 0.7098 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 0.7809 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -2.5523 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 3.9984 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.0203 -2.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 -2.6808 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -3.6751 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 4.7059 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 4.2313 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -0.0621 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -3.9321 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -4.9263 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.6462 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 5.1716 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -5.0547 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 5.8791 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -1.5135 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.8836 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -2.9050 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -1.2180 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -3.2250 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -2.4993 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.9607 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 0.5026 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 -0.9918 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 1.6232 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -1.3336 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -0.6125 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 1.3414 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 2.9749 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.3157 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.1131 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -0.5109 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 -0.6877 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -1.8204 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 -3.5875 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 4.5312 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 3.6871 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 -4.0322 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -5.8004 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 6.1964 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 5.3530 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -6.0290 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 6.6110 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 0.3671 -3.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 -1.1360 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -2.3951 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -3.4560 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 -0.4105 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -4.0168 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0859 -2.7098 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 58 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 33 1 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > DB02128 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCUBCTPTNWPFBC-ZEQRLZLVSA-N/SDF?record_type=3d > [H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CCC1=CC=CC=C1)C(=O)CO)C(=O)OCC1=CN=CC=C1 > InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1 > QCUBCTPTNWPFBC-ZEQRLZLVSA-N > C27H29N3O5 > 475.5363 > 475.210721053 > 5 > 64 > 0.00524788484006165 > 50.02593991566367 > 1 > 3 > 0 > 0 > (pyridin-3-yl)methyl N-[(1S)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate > 1.58 > 3.0993069943333333 > -4.99 > 1 > 0 > 3 > 0 > 13.387216410763374 > 12.41782471430882 > 4.722634640636851 > 117.62000000000002 > 130.41010000000003 > 13 > 1 > 4.92e-03 g/l > cysteine hcl > 0 $$$$