50902259 -OEChem-10051722393D 70 72 0 1 0 0 0 0 0999 V2000 2.0525 1.8654 0.9653 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 5.0077 -1.1873 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -3.0418 -0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -5.0009 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -1.8742 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 0.9736 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8692 1.4814 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0937 0.0946 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -2.2611 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2316 -3.3943 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1137 -2.8164 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9413 -4.3329 -0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4788 -4.4985 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -0.9046 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -0.2286 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.7580 0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3116 -2.2436 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -2.3488 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 0.0576 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -0.0555 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.6813 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.2126 0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6362 0.7889 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 0.2965 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 0.7239 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1553 1.5209 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 2.1933 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8051 2.8685 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0008 0.3678 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 2.6317 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 2.9960 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 4.2370 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 3.8728 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 4.6753 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -2.1153 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -3.7956 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 -2.5217 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -4.7310 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -4.3898 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 -5.4927 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -0.2383 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.0021 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 0.8418 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -0.3044 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.6199 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 -2.5650 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -2.4538 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -2.5702 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.2608 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 1.1168 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -5.9451 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -1.0952 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 0.2757 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -1.4626 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -1.4813 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 0.4293 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 1.8373 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 0.5990 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 0.5289 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5879 -2.8296 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0546 1.4315 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5297 -0.5946 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0001 0.3759 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1034 0.4189 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9179 3.0357 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7899 2.9411 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 3.6798 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 2.7055 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 4.2136 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 5.6415 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 51 1 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB12043 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKVUSNOUTQMSBE-XCMGCKIWSA-N/SDF?record_type=3d > CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2\C=C\[C@@H](O)COC2=CC(F)=CC=C2F)OC1 > InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1 > BKVUSNOUTQMSBE-XCMGCKIWSA-N > C26H36F2O6 > 482.565 > 482.247995205 > 5 > 70 > 51.45245637976376 > 1 > 2 > 0 > 0 > propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate > 3.69 > 3.6986680263333334 > -4.87 > 1 > 3 > 0 > 14.875219851113979 > 14.008616165446483 > -2.8871150846966147 > 85.22000000000001 > 124.0902 > 11 > 1 > 6.52e-03 g/l > isopropyl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate > 0 $$$$