154044 -OEChem-02092015183D 76 80 0 1 0 0 0 0 0999 V2000 -0.8198 -1.1298 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 1.1547 3.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -0.0021 -1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -1.1928 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 1.1919 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 -2.3446 -2.4096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 2.3559 -2.4189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -1.3071 1.3272 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8504 1.3058 1.3288 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0938 -0.7562 2.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0749 0.7590 2.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2909 -0.7832 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.7769 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.0009 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -2.4490 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.4482 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 -1.7426 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 1.7330 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -2.8410 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 2.8449 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -2.7397 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.7278 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -1.6257 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 1.6155 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.4116 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 2.4169 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.6291 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 3.6357 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -3.6316 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 3.6166 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -2.5175 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 2.5043 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -2.7756 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 2.7853 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -3.5203 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 3.5048 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -3.9931 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 4.0040 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -3.5663 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 3.5787 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -2.3803 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 2.3797 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -1.2437 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 1.2315 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -0.6443 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.2056 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.2134 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 0.6401 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -3.2554 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -2.3588 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 3.2532 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 2.3551 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -0.7817 4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 2.1265 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -2.8377 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 2.8262 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.8449 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.8366 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.7968 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.7999 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -3.9649 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 3.9703 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -4.4130 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 4.3961 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -2.4295 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 2.4156 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -4.2145 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 4.1966 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -4.6080 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 4.6211 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.8562 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 3.8722 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -2.6057 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -1.7659 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 1.7754 -3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 2.6202 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 53 1 0 0 0 0 2 11 1 0 0 0 0 2 54 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 33 1 0 0 0 0 6 73 1 0 0 0 0 6 74 1 0 0 0 0 7 34 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 20 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 30 1 0 0 0 0 22 56 1 0 0 0 0 23 31 2 0 0 0 0 23 57 1 0 0 0 0 24 32 2 0 0 0 0 24 58 1 0 0 0 0 25 33 1 0 0 0 0 25 59 1 0 0 0 0 26 34 1 0 0 0 0 26 60 1 0 0 0 0 27 37 2 0 0 0 0 27 61 1 0 0 0 0 28 38 2 0 0 0 0 28 62 1 0 0 0 0 29 35 2 0 0 0 0 29 63 1 0 0 0 0 30 36 2 0 0 0 0 30 64 1 0 0 0 0 31 35 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 39 2 0 0 0 0 34 40 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > DB02102 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYRSNWPSSXSNEP-ZRTHHSRSSA-N/SDF?record_type=3d > NC1=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(N)=CC=C3)C2=O)=CC=C1 > InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1 > KYRSNWPSSXSNEP-ZRTHHSRSSA-N > C33H36N4O3 > 536.6639 > 536.278741038 > 5 > 76 > 0.003361035962207138 > 57.44798025521008 > 1 > 4 > 0 > 0 > (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one > 3.26 > 4.035572685 > -4.41 > 1 > 0 > 5 > 0 > 14.652882913056612 > 13.229703203444783 > 4.437112091840668 > 116.05 > 159.387 > 8 > 0 > 2.07e-02 g/l > mozenavir > 0 $$$$