448580 -OEChem-12151818153D 25 24 0 1 0 0 0 0 0999 V2000 3.2142 -1.3059 0.5680 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 2.1631 -1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 2.8197 0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -1.2886 1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -0.2024 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.5848 0.5254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7414 -0.1771 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -0.3916 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 1.9533 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -1.0758 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -1.7520 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -1.3275 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 0.7816 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -1.1460 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 0.3892 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -0.9630 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.5691 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -0.1137 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -2.5647 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -1.0256 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -2.1694 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -0.3082 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -1.8455 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -1.8583 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 3.0637 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > DB01646 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUYPXLNMDZIRQH-LURJTMIESA-N/SDF?record_type=3d > CSCC[C@H](NC(C)=O)C(O)=O > InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 > XUYPXLNMDZIRQH-LURJTMIESA-N > C7H13NO3S > 191.248 > 191.061613977 > 3 > 25 > 19.58790613258714 > 1 > 2 > 0 > 1 > (2S)-2-acetamido-4-(methylsulfanyl)butanoic acid > -0.15 > -0.10843633333333366 > -1.45 > 0 > 0 > -1 > 15.746095038895113 > 4.023631801576091 > -1.8012827795191955 > 66.4 > 47.02980000000001 > 5 > 1 > 6.84e+00 g/l > N-acetylmethionine > 0 $$$$