Mrv1533004261502132D 14 14 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 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 0.0000 0.0000 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 2.0625 0.0000 O 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > NP0190327 > NP-MRD > COC1=CC=C(C=C1C(C)=O)C(C)=O > InChI=1S/C11H12O3/c1-7(12)9-4-5-11(14-3)10(6-9)8(2)13/h4-6H,1-3H3 > LVKSLMSXJWGOIO-UHFFFAOYSA-N > C11H12O3 > 192.214 > 192.078644246 > 3 > 26 > 20.142312192710456 > 1 > 0 > 0 > 1 > 1-(3-acetyl-4-methoxyphenyl)ethan-1-one > 1.50 > 0.9308695876666665 > -2.74 > 0 > 1 > 0 > 16.257884666331968 > 15.360084269890333 > -4.883673119795714 > 43.370000000000005 > 53.326800000000006 > 3 > 1 > 3.47e-01 g/l > 1-(3-acetyl-4-methoxyphenyl)ethanone > 0 > NP0190327 > 1-(3-acetyl-4-methoxyphenyl)ethanone $$$$