Mrv2104 05272301532D 17 18 0 0 0 0 999 V2000 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.8800 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 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 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 9 2 0 0 0 0 M CHG 1 17 -1 M END > NP0339746 > NP-MRD > ON(O)C(CC1=CNC2=C1C=CC=C2)C([O-])=O > InChI=1/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1 > FKJQZUQEYSGYFZ-UHFFFAOYNA-M > C11H11N2O4 > 235.22 > 235.072430422 > 5 > 28 > 22.45638752169267 > 1 > 3 > -1 > 1 > 2-(N,N-dihydroxyamino)-3-(1H-indol-3-yl)propanoate > 0.5558638060000002 > 0 > 2 > -1 > 15.038882742686818 > 4.090237457183099 > -0.3237580177689732 > 99.62 > 70.9479 > 4 > 1 > 2-(N,N-dihydroxyamino)-3-(1H-indol-3-yl)propanoate > 0 > NP0339746 > N,N-dihydroxy-L-tryptophan $$$$