6101 -OEChem-10051720093D 19 19 0 0 0 0 0 0 0999 V2000 2.1408 -0.0025 0.0884 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 0.0044 -1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 1.2596 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.2689 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -0.0007 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 0.0020 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 1.2080 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -1.2080 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.2093 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -1.2066 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.0035 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 2.1601 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -2.1615 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 2.1574 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -2.1536 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -0.8788 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.8821 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 0.0084 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 0.7925 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB03120 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOXIMZWYDAKGHI-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=C(C=C1)S(O)(=O)=O > InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) > JOXIMZWYDAKGHI-UHFFFAOYSA-N > C7H8O3S > 172.202 > 172.019414812 > 3 > 19 > -0.999999999271026 > 16.54787015323985 > 1 > 1 > 0 > 0 > 4-methylbenzene-1-sulfonic acid > -0.88 > 1.6675739219999997 > -1.87 > 0 > -1 > 1 > -1 > -2.1372879562372247 > 54.37 > 41.7217 > 1 > 1 > 2.30e+00 g/l > biotin > 0 $$$$