Mrv1652309022220202D 14 14 0 0 0 0 999 V2000 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 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 0.8250 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 0.7145 -0.4125 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 2 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 14 1 0 0 0 0 M END > NP0160391 > NP-MRD > CC(=O)C=C(C)C1=CC=C(C)C(=O)O1 > InChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3 > VUBOIQFUPSWOPP-UHFFFAOYSA-N > C11H12O3 > 192.214 > 192.078644246 > 2 > 26 > 20.12618382381042 > 1 > 0 > 0 > 1 > 3-methyl-6-(4-oxopent-2-en-2-yl)-2H-pyran-2-one > 1.73 > 1.7172127436666669 > -2.39 > 0 > 1 > 0 > 19.46338820645999 > -5.31780742587031 > 43.370000000000005 > 55.83450000000001 > 2 > 1 > 7.86e-01 g/l > 3-methyl-6-(4-oxopent-2-en-2-yl)pyran-2-one > 0 > NP0160391 > 3-methyl-6-(4-oxopent-2-en-2-yl)pyran-2-one $$$$