Mrv1652303202019002D 10 10 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 7 1 1 0 0 0 0 7 4 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 9 6 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 M END > CDB000779 > CDB > CC(=O)C1=CC=CC(C)=C1 > InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 > FSPSELPMWGWDRY-UHFFFAOYSA-N > C9H10O > 134.1751 > 134.073164942 > 1 > 20 > 15.172526491059802 > 1 > 0 > 0 > 0 > 1-(3-methylphenyl)ethan-1-one > 2.08 > 2.0443147240000004 > -2.51 > 0 > 1 > 0 > 16.125418670351625 > -7.389900769337968 > 17.07 > 41.502 > 1 > 1 > 4.14e-01 g/l > M-methylacetophenone > 1 > CDB000779 > 1-(3-methylphenyl)- ethanone $$$$