24875311 -OEChem-10051721263D 27 28 0 0 0 0 0 0 0999 V2000 1.8826 -1.9348 0.8015 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 0.9195 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 -0.0459 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.3411 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -0.5268 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 1.6445 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.4027 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.1564 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.2034 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -0.8875 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 2.8321 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -1.3855 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 0.3249 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.7660 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -0.1599 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 1.7564 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 1.6887 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 0.3564 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 0.5842 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -1.3612 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 2.7710 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.7704 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 2.8680 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -1.9871 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -1.1474 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 1.1926 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -0.4355 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M END > DB08718 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXLXQOMDQVQQLA-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(SC=C1)C1=CC(O)=C(O)C=C1 > InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3 > VXLXQOMDQVQQLA-UHFFFAOYSA-N > C12H12O2S > 220.287 > 220.055800318 > 2 > 27 > -0.010032902709707777 > 23.368305294073938 > 1 > 2 > 0 > 1 > 4-(3-ethylthiophen-2-yl)benzene-1,2-diol > 3.09 > 3.748478628666666 > -3.70 > 0 > 0 > 2 > 0 > 12.417726472739684 > 8.994519028593428 > -6.313219326405671 > 40.46 > 61.6881 > 2 > 1 > 4.43e-02 g/l > biotin > 0 $$$$