446284 -OEChem-06221812463D 52 51 0 0 0 0 0 0 0999 V2000 3.6409 1.1211 -2.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.6005 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -1.4274 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -2.7117 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.8862 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -3.2337 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -2.0521 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.9383 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.8510 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -0.9685 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 0.3409 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -2.3704 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.6359 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -0.2516 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.9394 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 0.9109 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 2.6864 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 2.8169 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.6904 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 1.3063 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 2.4072 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 1.2350 4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -0.6456 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -1.6168 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -2.5479 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -3.4919 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.6369 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -1.6469 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -3.8760 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -1.5682 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.2533 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 -3.3668 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -3.8700 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -1.0508 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -0.4008 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -3.0263 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 0.9543 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 2.1484 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 -0.6937 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.0274 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 1.6059 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 1.3705 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 3.4348 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 3.6505 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 3.5048 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.4688 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 0.3429 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 3.0117 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.1683 4.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 1.0446 4.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 0.4230 4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 1.9222 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > DB00159 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAZBEHYOTPTENJ-JLNKQSITSA-N/SDF?record_type=3d > CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O > InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- > JAZBEHYOTPTENJ-JLNKQSITSA-N > C20H30O2 > 302.451 > 302.224580204 > 2 > 52 > 35.929318415657974 > 0 > 1 > 0 > 0 > (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid > 6.53 > 6.225249154333334 > -6.02 > 0 > 0 > -1 > 4.819771840522258 > 37.3 > 101.07059999999998 > 13 > 0 > 2.89e-04 g/l > eicosapentaenoic acid > 0 $$$$