5311454 -OEChem-10051722033D 35 36 0 1 0 0 0 0 0999 V2000 -3.4641 -0.8323 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 1.8720 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 0.0639 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 0.4673 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -0.6240 0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4367 0.0503 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 1.8173 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.6569 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.3017 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -1.0943 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -0.8234 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 0.4750 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 0.6797 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -1.8814 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 -0.3527 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.6468 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.4741 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -1.5770 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 0.0094 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 -0.9358 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 0.7633 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 2.5599 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 1.7274 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 2.2329 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 1.0094 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.3929 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -0.2858 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 0.5966 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -2.0128 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -1.3605 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 1.3235 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -2.8941 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 -2.4573 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 1.7306 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 2.0337 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 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 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > DB09118 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBLNKMRFIPWSOY-FNORWQNLSA-N/SDF?record_type=3d > CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1 > InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+ > IBLNKMRFIPWSOY-FNORWQNLSA-N > C14H18O3 > 234.295 > 234.12559444 > 3 > 35 > 26.210923700243516 > 1 > 1 > 0 > 1 > (1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol > 3.01 > 3.121116285666667 > -2.76 > 0 > 2 > 0 > 14.337274467493085 > -3.088676147918525 > 38.69 > 66.7719 > 3 > 1 > 4.05e-01 g/l > stiripentol > 1 $$$$