3965 -OEChem-10051722053D 36 37 0 1 0 0 0 0 0999 V2000 4.8111 1.1902 0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 -1.2669 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -1.5844 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -0.0449 0.3686 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7477 -1.1942 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -1.9933 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.9362 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 1.1783 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 0.1962 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.9053 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 0.4485 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 1.1154 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 0.4028 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 0.1958 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.8626 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 0.1327 -0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5077 1.3783 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 -0.9864 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 -0.3956 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -0.8255 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -1.8122 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 -2.6717 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -2.5944 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -0.6026 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 -1.2834 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.5485 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 2.0068 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 0.2918 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 1.4712 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -0.2355 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -0.1601 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 1.0307 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 1.7136 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 2.2079 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 1.1706 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 -1.9873 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > DB09212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YMBXTVYHTMGZDW-UHFFFAOYSA-N/SDF?record_type=3d > CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1 > InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18) > YMBXTVYHTMGZDW-UHFFFAOYSA-N > C15H18O3 > 246.3016 > 246.125594442 > 3 > 36 > -0.9984486602261649 > 27.077965064695736 > 1 > 1 > 0 > 1 > 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid > 2.99 > 3.345719083333334 > -3.57 > 0 > -1 > 2 > -1 > 4.191381188684435 > -7.417205982947169 > 54.370000000000005 > 68.79899999999999 > 4 > 1 > 6.63e-02 g/l > biotin > 0 $$$$