5488192 -OEChem-02102013423D 96101 0 1 0 0 0 0 0999 V2000 -1.7945 -0.5908 -2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 4.2444 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.5823 -0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 0.7305 1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 0.5885 1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 0.0388 -0.5444 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5686 1.4695 0.6033 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.2371 0.6439 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -2.4165 -1.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -0.4168 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6156 0.0166 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.4922 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.2876 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 1.8974 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -0.2970 -1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3626 -1.3537 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -1.3255 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7503 1.9606 0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7018 -1.9155 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 1.8746 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 3.0497 -0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8134 3.3033 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 2.1249 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -2.3459 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 0.0596 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.8888 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -3.8304 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 1.8897 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3196 1.6089 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -2.7046 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 3.1436 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -4.4752 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -4.0266 -2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -4.4707 -2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 2.8604 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5305 1.8703 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5633 2.6320 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 2.2641 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8407 0.9555 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 -1.9637 2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 -3.7768 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7111 -2.2951 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 -4.1081 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 2.6852 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8768 0.0233 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 -3.3672 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2681 1.7700 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 0.4633 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -0.0111 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -0.3044 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.5104 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.0394 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 1.8221 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 0.3984 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -1.2785 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 1.4691 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 2.9892 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 0.7021 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.3532 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -1.2017 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -1.5935 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 2.1593 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 2.8996 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 1.2420 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 2.7907 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 4.3527 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 2.6521 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -1.9863 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -3.2714 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 0.1447 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -1.7639 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -0.3595 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 1.0138 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 3.7249 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -5.5273 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -3.9668 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.4574 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -5.0894 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -3.5619 -3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 -3.5682 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -4.4484 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -3.9602 -3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -5.5234 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 4.0544 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 3.8735 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4562 1.4772 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5142 2.8210 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -1.1274 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -4.3600 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3373 -1.7179 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8706 -4.9423 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 3.6973 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7413 -0.9883 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 -3.6248 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 2.0829 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9447 -0.2247 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 72 1 0 0 0 0 2 21 1 0 0 0 0 2 84 1 0 0 0 0 3 19 2 0 0 0 0 4 28 1 0 0 0 0 4 39 1 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 8 70 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 14 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 15 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 61 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 62 1 0 0 0 0 20 28 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 1 0 0 0 0 21 65 1 0 0 0 0 22 26 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 29 36 1 0 0 0 0 29 73 1 0 0 0 0 30 40 2 0 0 0 0 30 41 1 0 0 0 0 31 37 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 38 1 0 0 0 0 35 85 1 0 0 0 0 36 37 2 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 39 1 0 0 0 0 38 44 2 0 0 0 0 39 45 2 0 0 0 0 40 42 1 0 0 0 0 40 88 1 0 0 0 0 41 43 2 0 0 0 0 41 89 1 0 0 0 0 42 46 2 0 0 0 0 42 90 1 0 0 0 0 43 46 1 0 0 0 0 43 91 1 0 0 0 0 44 47 1 0 0 0 0 44 92 1 0 0 0 0 45 48 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 47 48 2 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 M END > DB02009 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOMZDQMIOCTPQP-CFSTZTOESA-N/SDF?record_type=3d > CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)NC1[C@H](O)CC2=C1C=CC=C2 > InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1 > AOMZDQMIOCTPQP-CFSTZTOESA-N > C39H48N4O5 > 652.836 > 652.362470662 > 6 > 96 > 0.6027556473723138 > 72.80413674602349 > 0 > 4 > 0 > 0 > (2S)-4-[(1-benzofuran-2-yl)methyl]-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide > 4.30 > 4.106727809333332 > -4.32 > 1 > 1 > 6 > 1 > 14.195753505674583 > 13.006849013952559 > 7.210271668361258 > 118.28000000000002 > 186.76960000000003 > 12 > 0 > 3.09e-02 g/l > (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide > 0 $$$$