3672 -OEChem-10051719283D 33 33 0 1 0 0 0 0 0999 V2000 -4.4457 -1.0032 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -1.9114 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.4411 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 0.8194 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 0.7393 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 0.5935 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 0.5152 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6076 -0.7760 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -1.6299 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.2281 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 1.1791 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 0.1549 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 1.1057 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 1.3495 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -0.9233 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.2527 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.0242 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.6907 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 0.8896 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.1167 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 0.0879 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 -1.5849 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -2.4814 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -1.9688 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -1.3895 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.1099 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.5855 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.2449 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.4534 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 2.3792 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 0.9294 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 1.3895 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -1.9305 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > DB01050 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEFNNWSXXWATRW-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)CC1=CC=C(C=C1)C(C)C(O)=O > InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) > HEFNNWSXXWATRW-UHFFFAOYSA-N > C13H18O2 > 206.2808 > 206.13067982 > 2 > 33 > -0.9929390679773962 > 23.761548863086013 > 1 > 1 > 0 > 1 > 2-[4-(2-methylpropyl)phenyl]propanoic acid > 3.50 > 3.8435581993333345 > -3.48 > 0 > -1 > 1 > -1 > 4.851939431757335 > 37.3 > 60.73190000000002 > 4 > 1 > 6.84e-02 g/l > biotin > 1 $$$$