169682 -OEChem-10051721273D 25 25 0 0 0 0 0 0 0999 V2000 2.9557 -0.0030 0.0833 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -1.2625 -0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.2569 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -0.0180 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 -0.0074 1.7871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 0.0060 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 0.0085 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 0.0006 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 1.2126 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -1.2033 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 0.0057 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 1.2099 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -1.2060 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 0.8838 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -0.8641 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 2.1614 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -2.1502 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 0.8934 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -0.8667 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 2.1612 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -2.1595 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -0.8395 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.7869 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.8700 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.8518 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DB08782 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FXNSVEQMUYPYJS-UHFFFAOYSA-N/SDF?record_type=3d > NCCC1=CC=C(C=C1)S(N)(=O)=O > InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12) > FXNSVEQMUYPYJS-UHFFFAOYSA-N > C8H12N2O2S > 200.258 > 200.061948328 > 3 > 25 > 0.9971946126691565 > 20.438435190799495 > 1 > 2 > 0 > 1 > 4-(2-aminoethyl)benzene-1-sulfonamide > -0.06 > -0.30674309644492587 > -1.97 > 0 > 1 > 1 > 1 > 10.498841458534471 > 9.616728215086047 > 86.17999999999999 > 51.444300000000005 > 3 > 1 > 2.13e+00 g/l > biotin > 0 $$$$