Mrv1652304272018452D 10 10 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 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 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 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 -0.4125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > CDB005685 > CDB > CC1=CC(=CC=C1)C(O)=O > InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) > GPSDUZXPYCFOSQ-UHFFFAOYSA-N > C8H8O2 > 136.15 > 136.052429498 > 2 > 18 > 14.109789515611823 > 1 > 1 > 0 > 0 > 3-methylbenzoic acid > 2.08 > 2.1442501133333334 > -1.73 > 0 > 1 > -1 > 4.076520131112524 > 37.3 > 38.3554 > 1 > 1 > 2.53e+00 g/l > toluic acid > 1 > CDB005685 > Benzoic acid, 3-methyl $$$$