10258 -OEChem-02092019313D 21 22 0 0 0 0 0 0 0999 V2000 -2.9905 -0.1512 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.6819 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -1.5266 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.6482 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 0.3793 1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 1.9237 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.3050 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 0.8587 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.0992 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.4748 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.5530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 0.8367 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -1.5903 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -0.4126 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.8961 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 2.1867 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -2.4790 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 1.7530 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -2.5500 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -0.4650 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -1.4132 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 21 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > DB07992 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BXFFHSIDQOFMLE-UHFFFAOYSA-N/SDF?record_type=3d > OS(=O)(=O)OC1=CNC2=CC=CC=C12 > InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) > BXFFHSIDQOFMLE-UHFFFAOYSA-N > C8H7NO4S > 213.21 > 213.009578407 > 3 > 21 > -1.000000013827538 > 19.370777626783628 > 1 > 2 > 0 > 1 > (1H-indol-3-yl)oxidanesulfonic acid > -0.48 > 1.2931291409999999 > -2.43 > 0 > -1 > 2 > -1 > 14.813693057567008 > -1.815455752171968 > 79.39 > 49.117200000000004 > 2 > 1 > 7.87e-01 g/l > 4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol > 0 $$$$