Mrv1652304272019022D 9 9 0 0 0 0 999 V2000 0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > CDB005844 > CDB > CC1=CC(O)=CC(C)=C1 > InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 > TUAMRELNJMMDMT-UHFFFAOYSA-N > C8H10O > 122.1644 > 122.073164942 > 1 > 19 > 14.039193280099312 > 1 > 1 > 0 > 0 > 3,5-dimethylphenol > 2.38 > 2.696523273 > -1.33 > 0 > 1 > 0 > 10.25254655720358 > -5.477479166020374 > 20.23 > 38.121300000000005 > 0 > 1 > 5.66e+00 g/l > 3,5-dimethylphenol > 1 > CDB005844 > 3,5-Dimethylphenol $$$$