5288867 -OEChem-10051720313D 56 56 0 1 0 0 0 0 0999 V2000 -8.4254 0.4405 -1.3265 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.1798 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.1956 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.5223 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.4764 1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 -0.1478 -0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.2122 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -2.9704 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -1.5159 0.0686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0781 -4.0287 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 0.7966 -0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6190 2.0090 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -0.5610 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 2.8011 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -5.4559 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 -3.8661 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 4.0201 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 0.0097 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.2418 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 4.8256 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 0.7720 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 0.6919 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 1.4729 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -0.1641 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 1.3981 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 -0.2389 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 0.5422 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -3.1315 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -3.1360 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -1.3074 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -3.8795 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 1.1065 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 1.6850 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 2.6699 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.5481 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 3.1259 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 2.1631 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -5.6812 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -6.1860 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -5.5946 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -2.9254 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -4.6709 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -3.8964 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 -1.7013 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 4.6645 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 3.6976 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 -1.0690 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 5.1913 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 4.2187 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 5.6911 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.7768 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 0.5736 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 2.1418 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 -0.7791 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 2.0129 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0073 -0.9114 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > DB04234 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UEDKSAKLZBMNMA-ROUUACIJSA-N/SDF?record_type=3d > [H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=C(Br)C=C1)C=O > InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1 > UEDKSAKLZBMNMA-ROUUACIJSA-N > C20H29BrN2O4 > 441.359 > 440.131070073 > 3 > 56 > -1.6509324447389876e-06 > 44.39170859493599 > 1 > 2 > 0 > 1 > (4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate > 3.01 > 4.323286798666666 > -5.25 > 0 > 0 > 1 > 0 > 13.715321491294494 > 12.864737038745247 > -3.5939001931695596 > 84.5 > 107.5717 > 12 > 1 > 2.46e-03 g/l > tetrahydrofolic acid > 0 $$$$