5944 -OEChem-10051722443D 26 28 0 1 0 0 0 0 0999 V2000 0.9284 -0.0027 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0004 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -2.2591 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.2596 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -0.7679 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0157 0.7682 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0954 -1.0889 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0948 1.0868 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4959 -0.7651 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.7660 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.1253 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.1259 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -1.4734 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.4754 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.0604 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.0566 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.1963 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.1250 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.1211 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 1.2031 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -2.5590 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.2827 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.1587 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 1.1603 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.2866 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.5608 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > DB12328 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHZBEENLJMYSHQ-XCVPVQRUSA-N/SDF?record_type=3d > [H][C@]12CC[C@]([H])(O1)[C@]1(C)C(=O)OC(=O)[C@]21C > InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10- > DHZBEENLJMYSHQ-XCVPVQRUSA-N > C10H12O4 > 196.202 > 196.073558866 > 3 > 26 > 18.535125338231047 > 1 > 0 > 0 > 1 > (1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0²,⁶]decane-3,5-dione > 1.10 > 1.0591830693333333 > -1.07 > 0 > 3 > 0 > -4.181485683637536 > 52.60000000000001 > 45.40330000000001 > 0 > 1 > 1.66e+01 g/l > cantharidin > 0 $$$$