Mrv2104 05272301502D 18 19 0 0 0 0 999 V2000 0.4542 -5.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -5.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -5.0405 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2602 -3.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -4.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -5.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -5.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -4.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -4.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -5.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -6.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -5.8655 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 3 5 2 0 0 0 0 2 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 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 7 18 2 0 0 0 0 M CHG 1 4 -1 M END > NP0339736 > NP-MRD > CC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O > InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1 > FBDCJLXTUCMFLF-UHFFFAOYNA-M > C13H13N2O3 > 245.259 > 245.093165867 > 3 > 31 > 24.60139455888271 > 1 > 2 > -1 > 1 > 2-[2-(1H-indol-3-yl)acetamido]propanoate > 1.173237101 > 0 > 2 > -1 > 14.432263715984403 > 4.053593121209233 > -2.779100963797938 > 85.01999999999998 > 76.58660000000002 > 4 > 1 > 2-[2-(1H-indol-3-yl)acetamido]propanoate > 0 > NP0339736 > indole-3-acetyl-alanine $$$$