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0 0 0 0 0 0 0 0 0 0 0 5.3444 0.3681 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -1.2648 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 1.9729 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -2.3404 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 0.5425 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 -1.8028 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 2.9336 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -3.6503 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -0.7036 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 0.0225 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -0.3503 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 -1.0658 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 3.8735 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -3.0711 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 -1.6159 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 0.7773 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -1.4408 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 0.2373 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 5.2286 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -2.8239 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 3.3878 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -2.7820 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 6.0977 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -2.2877 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 4.2570 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.2458 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 5.6119 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -1.9988 -3.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 0.0521 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.0210 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 0.5889 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -1.1670 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 2.2426 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -2.7724 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 3.1334 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 -4.2969 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 1.8397 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 3.1381 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -3.1630 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -2.0580 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 2.5935 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 1.6323 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -3.9004 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -3.4159 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.1705 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -0.9310 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 2.1332 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 3.4730 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -4.3130 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -4.3096 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 2.1077 3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -1.6660 4.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -0.8373 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 0.4415 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 -0.2102 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5184 -1.4854 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 1.7636 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -3.5360 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5759 -2.4669 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 1.7909 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 -2.1581 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8582 0.8381 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 5.6183 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -3.0429 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 2.3337 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -2.9926 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 7.1527 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -2.0924 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 3.8785 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -2.0246 -3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 6.2886 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.5806 -4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 71 1 0 0 0 0 2 10 1 0 0 0 0 2 72 1 0 0 0 0 3 15 1 0 0 0 0 3 77 1 0 0 0 0 4 16 1 0 0 0 0 4 78 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 65 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 10 12 1 0 0 0 0 10 50 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 51 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 52 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 53 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 54 1 0 0 0 0 15 19 1 0 0 0 0 15 55 1 0 0 0 0 16 20 1 0 0 0 0 16 56 1 0 0 0 0 17 27 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 28 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 25 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 26 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 26 1 0 0 0 0 22 30 2 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 34 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 35 1 0 0 0 0 29 73 1 0 0 0 0 30 36 1 0 0 0 0 30 74 1 0 0 0 0 31 37 1 0 0 0 0 31 75 1 0 0 0 0 32 38 1 0 0 0 0 32 76 1 0 0 0 0 33 39 2 0 0 0 0 33 41 1 0 0 0 0 34 40 2 0 0 0 0 34 42 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 38 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 39 43 1 0 0 0 0 39 83 1 0 0 0 0 40 44 1 0 0 0 0 40 84 1 0 0 0 0 41 45 2 0 0 0 0 41 85 1 0 0 0 0 42 46 2 0 0 0 0 42 86 1 0 0 0 0 43 47 2 0 0 0 0 43 87 1 0 0 0 0 44 48 2 0 0 0 0 44 88 1 0 0 0 0 45 47 1 0 0 0 0 45 89 1 0 0 0 0 46 48 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 M END > DB02704 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GQKBYZPVKVXMJL-LAFNQVRVSA-N/SDF?record_type=3d > O[C@@H]([C@H](O)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2)[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2 > InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1 > GQKBYZPVKVXMJL-LAFNQVRVSA-N > C40H44N2O6 > 648.7872 > 648.31993715 > 6 > 92 > -5.416678561759275e-06 > 71.97704231340853 > 0 > 6 > 0 > 0 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide > 3.31 > 4.693756718 > -5.02 > 1 > 0 > 6 > 0 > 13.005747793706634 > 12.499658934894825 > -0.7497955405640855 > 139.12 > 183.75259999999994 > 13 > 0 > 6.21e-03 g/l > doravirine > 0 $$$$