448327 -OEChem-12081921043D 77 80 0 1 0 0 0 0 0999 V2000 -2.4510 1.7874 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -1.5097 2.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 3.5311 -1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -5.9703 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 3.8493 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 1.9663 2.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2993 -1.1142 -1.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 1.2760 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -0.6757 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 0.5221 0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8737 1.6775 -0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4650 3.0299 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 0.1674 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 3.3183 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 2.1358 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 -1.5955 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 -2.7520 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 2.7583 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -3.5266 -1.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8279 -3.6835 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -2.5974 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.4466 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -3.9437 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 2.7669 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -4.8996 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -3.2240 -3.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -5.0297 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -2.7713 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 3.9589 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 1.5831 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 3.9673 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.5915 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 2.7836 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 2.7924 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 1.5569 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 1.2143 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.8058 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -0.3508 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 0.0577 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -0.7248 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -2.2826 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 0.7959 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 1.4457 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 3.9156 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 3.0515 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -0.3388 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -0.5824 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 3.7605 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3133 4.0943 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 2.5305 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 1.5712 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5175 1.8105 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 -0.8660 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -4.4689 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -1.6492 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -1.4584 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -2.3710 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -4.0621 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -3.9843 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -3.2211 -3.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -2.2475 -3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 -5.9718 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 -3.7536 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -2.7634 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -2.0252 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 4.8871 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 0.6404 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.9094 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.6475 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -6.7223 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 1.0976 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.2449 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 -1.6100 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 1.5503 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -2.7681 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -2.0301 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 -3.0006 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 70 1 0 0 0 0 5 34 2 0 0 0 0 6 36 1 0 0 0 0 6 74 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 55 1 0 0 0 0 22 28 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > DB02155 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVLMXAUKCDSMMW-YXLARRHKSA-N/SDF?record_type=3d > [H]N([C@@H]1CN([H])CCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=C(O)C=CC(OC)=C1)C(=O)C1=CC([C@@H](C)CC)=C(O)C=C1 > InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1 > XVLMXAUKCDSMMW-YXLARRHKSA-N > C32H36N2O7 > 560.6374 > 560.252251516 > 7 > 77 > 60.71733076419606 > 1 > 4 > 0 > 0 > (3R,4R)-3-{3-[(2S)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate > 4.38 > 4.804937189207221 > -5.61 > 1 > 4 > 1 > 8.885705082274603 > 7.557002515237409 > 9.69509252020959 > 134.19000000000003 > 155.54549999999998 > 10 > 0 > 1.36e-03 g/l > (3R,4R)-3-{3-[(2S)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate > 0 $$$$