Mrv2104 05272302092D 18 17 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 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 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 15 -1 18 -1 M END > NP0339800 > NP-MRD > CSCCCCCCCC(O)(CC([O-])=O)C([O-])=O > InChI=1/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/p-2 > PWAKELUEEHWVFQ-UHFFFAOYNA-L > C12H20O5S > 276.35 > 276.104242078 > 5 > 38 > 29.35624054422 > 1 > 1 > -2 > 1 > 2-hydroxy-2-[7-(methylsulfanyl)heptyl]butanedioate > 2.266190167333333 > 0 > 0 > -2 > 5.6738939712939125 > 3.866570980020076 > -4.065838485200299 > 100.49000000000001 > 91.4 > 11 > 1 > 2-hydroxy-2-[7-(methylsulfanyl)heptyl]butanedioate > 0 > NP0339800 > 2-(7'-methylthio)heptylmalate $$$$