Mrv1533004151517222D 16 17 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > NP0283749 > NP-MRD > CSC1=CC(=O)C2=CN(C)C(=O)C=C2C1=O > InChI=1S/C11H9NO3S/c1-12-5-7-6(3-10(12)14)11(15)9(16-2)4-8(7)13/h3-5H,1-2H3 > FQUMKAMMIHTWOX-UHFFFAOYSA-N > C11H9NO3S > 235.26 > 235.030314328 > 3 > 25 > 23.20697784408103 > 1 > 0 > 0 > 1 > 2-methyl-6-(methylsulfanyl)-2,3,5,8-tetrahydroisoquinoline-3,5,8-trione > 0.92 > 0.5575397326666668 > -2.40 > 0 > 2 > 0 > -3.390210241126874 > 54.45 > 64.1076 > 1 > 1 > 9.41e-01 g/l > 2-methyl-6-(methylsulfanyl)isoquinoline-3,5,8-trione > 0 > NP0283749 > 2-methyl-6-(methylsulfanyl)isoquinoline-3,5,8-trione $$$$