133082733 -OEChem-09122311263D 59 58 0 1 0 0 0 0 0999 V2000 -2.9663 -2.4028 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 2.3805 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -4.2742 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -2.8888 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.9545 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -2.1649 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -2.6964 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 1.9334 0.5686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9731 2.0197 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -2.1479 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -0.7133 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -3.0873 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 1.2034 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 2.7341 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 0.0094 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 1.0161 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 1.6363 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 3.0462 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 0.7569 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 2.2010 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 2.4559 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 2.9828 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -3.1716 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 3.4003 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 -2.2744 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -3.3466 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -3.7146 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -1.5290 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -1.1414 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -1.3772 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -1.7152 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -3.7374 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 0.8804 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 1.6694 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.0705 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 -2.7691 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.1423 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -0.6985 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 0.1341 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 3.8013 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -0.0935 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 0.8844 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 0.7158 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.3429 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 3.7549 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 3.1569 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 1.2138 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.1367 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 3.1360 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 4.0475 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -3.9913 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -3.5843 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 2.2888 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 2.7285 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 3.3369 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 4.4234 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 -1.8293 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -2.8341 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 -1.4467 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 53 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 17 2 0 0 0 0 13 39 1 0 0 0 0 14 20 2 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > DB18100 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJYKWMOPVZGTRJ-PILRRHKESA-N/SDF?record_type=3d > CCOC(=O)CCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CC > InChI=1S/C22H34O3/c1-3-5-15-18-21(23)19-16-13-11-9-7-6-8-10-12-14-17-20-22(24)25-4-2/h5-7,10-13,15-16,19,21,23H,3-4,8-9,14,17-18,20H2,1-2H3/b7-6-,12-10-,13-11-,15-5-,19-16+/t21-/m0/s1 > DJYKWMOPVZGTRJ-PILRRHKESA-N > C22H34O3 > 346.511 > 346.250794955 > 2 > 59 > 0.024028497881045066 > 41.211616736744084 > 0 > 1 > 0 > 1 > ethyl (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate > 5.497140098 > 0 > 0 > 0 > 0 > 17.720826441407528 > -1.6087088767577475 > 46.53 > 112.1038 > 15 > 0 > ethyl (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate > 0 $$$$