23654841 -OEChem-10051721203D 51 51 0 1 0 0 0 0 0999 V2000 -1.0018 -1.5798 -2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 3.6349 -2.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 1.5561 -1.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -1.5521 0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9262 -0.4439 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.7534 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 -1.2066 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -1.5147 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -1.8267 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -1.1807 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 0.9233 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -0.3396 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.0846 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7558 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 0.5390 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 3.0301 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 1.6731 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -2.2445 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -2.5767 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 3.1216 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 2.1734 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 2.0164 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 2.3911 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -2.4925 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -0.7513 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 -0.3488 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -1.0058 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -2.0436 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -2.0545 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -0.9625 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -0.0972 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7506 -0.1129 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1297 1.3464 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -2.2463 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -2.6068 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -3.7948 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 0.3354 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 0.2984 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 3.3466 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 3.7513 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 1.2881 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -2.1019 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -2.7456 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 2.9060 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 4.1559 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 2.2917 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 1.1298 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 2.6261 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 2.2590 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 2.2980 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 3.7727 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > DB08435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHRUMKCAEVRUBK-XOVNXQNQSA-N/SDF?record_type=3d > [H][C@]1(C\C=C\CCCC(O)=O)C=CC(=O)\C1=C/C=C/CCCCC > InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1 > VHRUMKCAEVRUBK-XOVNXQNQSA-N > C20H28O3 > 316.4345 > 316.203844762 > 3 > 51 > -0.9954655306066433 > 37.87152288302251 > 0 > 1 > 0 > 1 > (5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid > 5.39 > 5.457149731333333 > -5.02 > 0 > -1 > 1 > -1 > 17.237349040210486 > 4.658500253952181 > -5.001707861342161 > 54.370000000000005 > 98.4503 > 11 > 0 > 3.00e-03 g/l > tetrahydrofolic acid > 0 $$$$