Mrv1533004161503192D 13 13 0 0 0 0 999 V2000 -0.1467 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 10 6 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > NP0173904 > NP-MRD > CC=CC1=CC(OC1=O)C=CC=C > InChI=1S/C11H12O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3-8,10H,1H2,2H3 > QGERFWROLPOCAG-UHFFFAOYSA-N > C11H12O2 > 176.215 > 176.083729626 > 1 > 25 > 19.769603902454953 > 1 > 0 > 0 > 1 > 5-(buta-1,3-dien-1-yl)-3-(prop-1-en-1-yl)-2,5-dihydrofuran-2-one > 3.14 > 2.777614318 > -2.99 > 0 > 1 > 0 > 13.87840222293114 > -6.958062342121962 > 26.3 > 55.07460000000002 > 3 > 1 > 1.81e-01 g/l > 5-(buta-1,3-dien-1-yl)-3-(prop-1-en-1-yl)-5H-furan-2-one > 1 > NP0173904 > 5-(buta-1,3-dien-1-yl)-3-(prop-1-en-1-yl)-5h-furan-2-one $$$$