6916019 -OEChem-01082416153D 70 71 0 1 0 0 0 0 0999 V2000 -4.0828 -4.4537 -0.6273 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -3.2667 -0.9889 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -3.8710 1.0375 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 1.2261 -2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 4.6085 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 4.8158 0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 1.2787 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 -0.5570 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -2.7461 1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.4347 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4295 2.6996 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5085 1.5615 -0.9376 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5235 3.7810 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8659 3.0395 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.1465 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.0776 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.0555 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2010 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 3.5821 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5899 -2.0308 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 -3.2288 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 2.5267 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -3.3433 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -2.1271 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 0.1507 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -1.8789 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -1.0166 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 0.1709 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.1827 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 -2.1638 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 -0.9762 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -2.1435 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 0.1740 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 0.9783 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -3.4118 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.4942 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 2.5495 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.9250 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 4.4281 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 3.4078 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 3.1737 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 0.1303 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 0.0963 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.2547 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 1.3650 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 5.2600 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -1.1229 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 3.0279 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 3.7311 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.9709 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -4.1268 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -3.2253 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 2.8391 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 2.4751 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -3.5008 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 -4.2414 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 5.4866 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -1.2349 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -2.2864 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -1.0316 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 1.0494 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 -1.0106 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3039 -0.9628 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 -3.0273 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.6776 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 0.4783 3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 0.9897 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 0.6962 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 1.2897 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 1.8384 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 45 1 0 0 0 0 5 13 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 57 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DBMET02216 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MKPLKVHSHYCHOC-JPVYXPJZSA-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@@H](O)COC1=CC(=CC=C1)C(F)(F)F > InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19-,21-,22-,23+,24-/m1/s1 > MKPLKVHSHYCHOC-JPVYXPJZSA-N > C26H35F3O6 > 500.555 > 500.238573336 > 5 > 70 > 0.003472324441848288 > 51.40147333384016 > 0 > 3 > 0 > 0 > propan-2-yl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate > 3.839193196666667 > 0 > 0 > 2 > 0 > 14.621222898184113 > 13.948068465994918 > -2.872004062695197 > 96.22000000000001 > 127.85750000000004 > 14 > 0 > travoprost 5,6-trans isomer > 0 $$$$