Mrv1533005141521382D 11 10 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 10 -1 M END > NP0339805 > NP-MRD > CSCCCCC(=O)C([O-])=O > InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)/p-1 > GRUGZHAOXOPASC-UHFFFAOYSA-M > C7H11O3S > 175.22 > 175.043438968 > 3 > 22 > 17.975545619450617 > 1 > 0 > -1 > 1 > 6-(methylsulfanyl)-2-oxohexanoate > 1.39 > 1.857247119666667 > -2.41 > 0 > 0 > -1 > 3.54411123557643 > -9.656719958293701 > 57.199999999999996 > 55.264 > 6 > 1 > 7.50e-01 g/l > 6-(methylsulfanyl)-2-oxohexanoate > 0 > NP0339805 > 2-oxo-6-methylthiohexanoate $$$$