Mrv2104 05272302092D 17 16 0 0 0 0 999 V2000 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6197 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9052 1.0164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0638 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 2.5559 0.0000 O 0 5 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M CHG 2 14 -1 17 -1 M END > NP0339799 > NP-MRD > CSCCCCCCC(O)(CC([O-])=O)C([O-])=O > InChI=1/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)/p-2 > FEKMFSGDBKSRNR-UHFFFAOYNA-L > C11H18O5S > 262.32 > 262.088592013 > 5 > 35 > 27.3238715079048 > 1 > 1 > -2 > 1 > 2-hydroxy-2-[6-(methylsulfanyl)hexyl]butanedioate > 1.8216215023333326 > 0 > 0 > -2 > 5.6875906055320575 > 3.7353681233959573 > -4.065838486914716 > 100.49000000000001 > 86.799 > 10 > 1 > 2-hydroxy-2-[6-(methylsulfanyl)hexyl]butanedioate > 0 > NP0339799 > 2-(6'-methylthio)hexylmalate $$$$