Mrv2104 06072104282D 9 9 0 0 0 0 999 V2000 1.4294 1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 1.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.2376 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 2 4 2 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > PHUB001126 > phytohub > OC1=CC(O)=CC(O)=C1 > InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H > QCDYQQDYXPDABM-UHFFFAOYSA-N > C6H6O3 > 126.111 > 126.031694053 > 3 > 15 > -0.008170630337717416 > 11.685180476962078 > 1 > 3 > 0 > 0 > benzene-1,3,5-triol > 0.25 > 1.0625498509999998 > -0.55 > 0 > 0 > 1 > 0 > 10.455560067223022 > 9.126324331505472 > -5.370308771902201 > 60.69 > 32.0007 > 0 > 1 > 3.58e+01 g/l > phloroglucinol > 0 $$$$