Mrv1533004171511322D 14 14 0 0 0 0 999 V2000 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 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 O 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 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 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 2.1434 1.2375 0.0000 O 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 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 1 0 0 0 0 M END > NP0250956 > NP-MRD > CC(=O)C1C(=O)C(C)=CC(C)(C)C1=O > InChI=1S/C11H14O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h5,8H,1-4H3 > JQUIHZWJQUUCHZ-UHFFFAOYSA-N > C11H14O3 > 194.23 > 194.094294311 > 3 > 28 > 20.334414266106656 > 1 > 0 > 0 > 1 > 2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione > 1.62 > 2.3775898626666665 > -1.96 > 0 > 1 > -1 > 4.2096299830665584 > -5.677093165996919 > 51.21 > 53.3093 > 1 > 1 > 2.12e+00 g/l > 2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione > 0 > NP0250956 > 2-acetyl-4,6,6-trimethylcyclohex-4-ene-1,3-dione $$$$