5282226 -OEChem-10051719113D 70 71 0 1 0 0 0 0 0999 V2000 -3.9088 -0.9301 3.4849 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 0.1940 3.0375 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 0.3584 1.7345 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.0098 2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -0.5140 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -3.6217 -2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -2.2295 -1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 2.0557 -2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 3.2523 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 1.0119 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9225 -0.1686 -0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5554 1.7016 1.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.4217 -0.8505 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5455 1.6776 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 0.5877 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.7494 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 1.7707 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -2.0334 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.6145 -2.2952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7301 2.4964 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 2.2120 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -3.2419 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.3795 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 3.1025 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -2.4759 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.8241 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -1.4174 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -3.7855 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 1.7391 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -1.6684 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -4.0366 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -2.9780 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 0.3755 -2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 2.8317 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.5371 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 1.6970 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.9563 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 2.7293 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 0.6814 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 1.6881 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 2.5589 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -0.0009 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.0975 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 -0.0758 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 1.4822 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 -0.0945 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 2.0532 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -2.7104 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.8528 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 3.3375 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 2.0010 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 1.3212 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -3.9278 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -3.8351 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 3.6361 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 4.2658 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -3.1924 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 2.2370 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 3.9645 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -0.3990 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -4.6352 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 1.6663 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -5.0556 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -3.1935 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.3902 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 0.0929 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 0.3677 -3.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 3.8016 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 2.6142 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 2.9413 -3.9845 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 > DB00287 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MKPLKVHSHYCHOC-AHTXBMBWSA-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-AHTXBMBWSA-N > C26H35F3O6 > 500.5477 > 500.238573467 > 5 > 70 > -1.4184434945862975e-07 > 50.926976153141 > 0 > 3 > 0 > 0 > propan-2-yl (5Z)-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 > 4.02 > 3.839193196666667 > -4.82 > 0 > 0 > 2 > 0 > 14.621222898184113 > 13.948068465994918 > -2.872004062695197 > 96.22 > 127.8575 > 14 > 0 > 7.59e-03 g/l > biotin > 0 $$$$