6603901 -OEChem-10051721143D 55 56 0 0 0 0 0 0 0999 V2000 -2.4612 2.0259 0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -2.6262 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 3.3805 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -4.2272 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.3615 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -2.4995 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -2.8918 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 -0.2996 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 0.0095 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 0.7246 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.0259 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -1.6177 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -1.9039 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 3.0268 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.2380 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 0.4458 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -0.8721 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 0.2565 4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 3.8857 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -3.2727 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.4501 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -3.5653 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 2.4830 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 1.4830 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 0.5625 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 1.5359 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 0.5359 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -0.7322 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -2.1484 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 1.0021 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.6610 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 0.7150 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -1.0047 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 2.6717 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 3.3300 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 4.6574 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 5.0022 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.2126 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 -1.0468 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 0.2296 5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 1.2453 4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.4905 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 3.1651 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2857 4.7901 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -2.3686 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -3.0651 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -3.2649 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -4.6432 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 3.2456 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.4581 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 1.6109 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.2206 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -0.7055 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -0.0714 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 -3.4209 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > DB08078 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBBVCKCCQCQCTJ-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O > InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) > HBBVCKCCQCQCTJ-UHFFFAOYSA-N > C22H26O7 > 402.4376 > 402.167853186 > 7 > 55 > -1.0036186881205034 > 42.83882924695297 > 1 > 2 > 0 > 1 > 2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid > 3.88 > 4.146536855333332 > -4.71 > 0 > -1 > 2 > -1 > 9.417634165137702 > 3.277506308821075 > -4.3774432324342145 > 102.29000000000002 > 107.1135 > 12 > 1 > 7.86e-03 g/l > biotin > 0 $$$$