5311053 -OEChem-10051722153D 58 59 0 1 0 0 0 0 0999 V2000 3.6313 -1.8843 2.8491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 0.4092 2.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 3.0351 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 4.1256 -2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.0888 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -2.3718 -3.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -1.5578 -2.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 -0.0863 0.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4069 1.3906 0.3853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8152 -0.1465 1.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8565 1.7385 0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7513 0.6899 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.5398 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 1.6466 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -1.9579 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 2.4922 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 2.7486 -1.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8714 -3.0508 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 -3.0208 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 2.4484 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -3.8571 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.8475 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 0.7944 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -2.4720 -2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -0.2696 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 1.5630 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -0.5692 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.2634 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 0.1973 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -0.7182 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.0020 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -1.1726 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 1.7271 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.0454 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 1.1419 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 0.1089 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -0.3639 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 1.1062 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 1.3613 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 3.6667 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -2.1009 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 3.0372 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 2.1511 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -4.0167 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -3.4160 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -2.0005 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 2.6448 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 3.1388 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -3.4850 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -4.8962 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 4.6595 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -4.4901 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -4.2534 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -0.8644 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 2.3815 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -1.4865 -4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 1.8555 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 -0.0255 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 39 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 56 1 0 0 0 0 7 24 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 30 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB11507 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJGGHXVGBSZVMZ-QIZQQNKQSA-N/SDF?record_type=3d > [H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)COC1=CC=CC(Cl)=C1 > InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1 > VJGGHXVGBSZVMZ-QIZQQNKQSA-N > C22H29ClO6 > 424.92 > 424.1652664 > 6 > 58 > 44.48796335251357 > 1 > 4 > 0 > 1 > (5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid > 3.69 > 2.646112355999999 > -4.10 > 0 > 2 > -1 > 13.94806770908492 > 4.355293595885344 > -2.872004062695197 > 107.22 > 112.75209999999998 > 11 > 1 > 3.37e-02 g/l > (5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid > 0 $$$$