Mrv2104 05272302422D 21 22 0 0 0 0 999 V2000 -2.2208 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 1.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.3805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 1.2695 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0089 1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -0.3805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.8570 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 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 2 0 0 0 0 M CHG 1 15 -1 M END > NP0339910 > NP-MRD > CSCCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O > InChI=1/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-1 > YPMYDSHISNOZST-UHFFFAOYNA-M > C15H17N2O3S > 305.37 > 305.096537169 > 3 > 38 > 31.816010170473596 > 1 > 2 > -1 > 1 > 2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate > 1.824665479333333 > 0 > 2 > -1 > 14.2362232396022 > 4.088117837292034 > -2.505520595434111 > 85.01999999999998 > 93.67529999999998 > 7 > 1 > 2-[2-(1H-indol-3-yl)acetamido]-4-(methylsulfanyl)butanoate > 0 > NP0339910 > indole-3-acetyl-methionine $$$$