40599451 -OEChem-10051721193D 27 27 0 1 0 0 0 0 0999 V2000 5.9305 -0.3891 1.1499 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 0.2449 0.0032 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -0.6070 1.4398 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.8316 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 1.7637 0.5161 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7875 0.5337 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4496 0.5268 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 0.3863 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 0.1976 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 -0.7639 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 1.2259 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.0057 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 1.0511 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.1806 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -0.1522 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 0.7011 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -0.2657 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 1.4783 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 1.3733 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -0.3549 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 1.8682 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 2.6169 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 1.7273 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.1693 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -1.8159 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 1.8624 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -2.1243 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > DB08370 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZGWXEMBSFZEBK-VIFPVBQESA-N/SDF?record_type=3d > [H][C@](N)(CSCC1=CC=C(Br)C=C1)C(O)=O > InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 > QZGWXEMBSFZEBK-VIFPVBQESA-N > C10H12BrNO2S > 290.177 > 288.97721197 > 3 > 27 > -0.007246497448151201 > 26.14762688756341 > 1 > 2 > 0 > 1 > (2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid > -0.34 > -0.016274422319423856 > -3.74 > 0 > 0 > 1 > 0 > 1.4601286679798173 > 9.136539967414702 > 63.31999999999999 > 65.15920000000001 > 5 > 1 > 5.33e-02 g/l > biotin > 0 $$$$