9868491 -OEChem-01311916463D 66 67 0 1 0 0 0 0 0999 V2000 2.9735 -3.4565 -1.7704 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -3.6697 0.3912 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -1.0253 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.8626 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -0.9044 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 2.2699 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 4.2167 -1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.7513 1.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2189 -2.4490 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2654 -1.9216 1.1768 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1394 -3.6720 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4167 -3.3649 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -0.3006 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -2.8374 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 0.3474 2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.4190 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 1.6606 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -2.8038 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 2.6438 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -1.5883 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 2.8276 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 3.8683 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 3.5077 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 0.4489 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 1.7849 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.0065 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 1.2699 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 1.0443 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 0.8918 -3.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 2.3847 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 2.6481 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 3.2054 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -2.3101 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -1.7911 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -1.7676 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -4.5976 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -4.0265 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -3.5184 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -0.2719 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 0.2411 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -3.4862 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -1.2244 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -4.6273 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -0.2768 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -1.7867 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 2.0466 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 2.3612 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 3.6085 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.9154 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -0.9602 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 3.1360 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 1.8643 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 3.9868 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 4.8433 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 2.6183 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 0.4009 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.8433 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 1.7034 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 0.6520 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 0.2157 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.0439 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 0.5070 -4.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.4474 -4.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 2.8186 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 3.2867 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 4.2783 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 42 1 0 0 0 0 4 11 1 0 0 0 0 4 43 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > DB08819 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSNODXPBBALQOF-VEJSHDCNSA-N/SDF?record_type=3d > CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1 > InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1 > WSNODXPBBALQOF-VEJSHDCNSA-N > C25H34F2O5 > 452.5313 > 452.237430608 > 4 > 66 > 47.76605459987022 > 1 > 2 > 0 > 1 > propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate > 4.46 > 4.2923223713333325 > -4.93 > 0 > 2 > 0 > 15.223490488779635 > 14.513877492123004 > -2.8720050891706874 > 75.99000000000001 > 120.58930000000002 > 13 > 1 > 5.28e-03 g/l > (1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione > 0 $$$$