5459358 -OEChem-10051720383D 85 90 0 1 0 0 0 0 0999 V2000 -4.9330 -0.6458 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.1631 2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 0.3135 -1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 -1.5164 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -1.0307 -0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -0.1151 1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 -3.4428 -0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -1.2993 -0.9807 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7476 0.6691 0.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 0.2427 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 1.1689 0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5959 0.5462 1.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7120 1.5333 0.7078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3309 -1.4285 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2344 0.1652 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 2.1248 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 2.3466 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.4366 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -0.9692 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.8427 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -0.4125 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 0.4183 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9278 2.8074 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 -0.5864 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 3.2396 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 1.0861 0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9121 -3.3273 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 3.6998 -2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 3.9140 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 2.4728 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -3.9935 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -3.1092 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 3.3189 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -4.4418 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -3.5576 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -0.2830 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -4.2237 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 4.1689 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 3.2513 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 4.9512 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 4.0336 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 4.8836 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -1.6444 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5225 -2.4304 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 -4.1992 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -5.2564 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 1.7895 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 0.2666 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 2.1539 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.6997 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -0.9467 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -1.7866 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -3.5355 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -2.8995 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -0.2580 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6995 0.9642 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 1.0977 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 2.6676 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7832 3.4157 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.2079 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 4.2410 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 4.6166 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 3.0252 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.3770 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 1.2110 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 0.0234 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -4.1750 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -2.5995 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -4.9607 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 -3.3875 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 -4.5714 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 4.2285 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 2.5946 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 5.6124 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 3.9810 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 5.4926 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 -0.8716 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -2.3200 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 -1.7614 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 -2.8865 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 -4.6788 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -3.5398 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -5.9182 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 -4.7941 -2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 -5.8589 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 65 1 0 0 0 0 4 24 2 0 0 0 0 5 36 1 0 0 0 0 5 43 1 0 0 0 0 6 36 2 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 52 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 56 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 49 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 25 2 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 M END > DB04623 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CGBRFCVAMLJVEA-ZGURCIGKSA-N/SDF?record_type=3d > CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O > InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1 > CGBRFCVAMLJVEA-ZGURCIGKSA-N > C36H39N3O7 > 625.7108 > 625.278800617 > 6 > 85 > -7.047338101930295e-06 > 66.64008692243978 > 0 > 4 > 0 > 0 > 2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate > 3.09 > 4.456159733999997 > -5.41 > 1 > 0 > 6 > 0 > 13.911525594423003 > 12.161413074398366 > -3.0205431295637624 > 135.22 > 170.55010000000001 > 14 > 0 > 2.45e-03 g/l > biotin > 0 $$$$