TDB Mrv0541 02241214122D 17 18 0 0 0 0 999 V2000 -1.6222 1.3196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 1.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 1.0647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 0.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -0.1728 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -0.1728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -0.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB08605 > drugbank > CCCS(=O)(=O)N1N=CC2=C(C=C(C)S2)B1O > InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3 > InChIKey=TVXLILKNSPCVRB-UHFFFAOYSA-N > 4 > 27.332940467109626 > 1 > 1 > 272.046064138 > 0 > C9H13BN2O3S2 > 1 > 6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol > 1.31 > 1.6950000000000005 > -3.38 > 272.152 > 0 > 2 > -1 > 6.0911929667243685 > 1.2371095856347079 > 72.19 > 62.851600000000005 > 2 > 1 > 1.15e-01 g/l > 6-methyl-2-(propane-1-sulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1-ol > 0 > DB08605 > experimental > 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL $$$$