Mrv1533005141521392D 13 13 0 0 0 0 999 V2000 0.0000 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 5 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 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 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 2.1434 -0.4125 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 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 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 4 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 M CHG 1 2 -1 M END > NP0339814 > NP-MRD > [O-]C(=O)C=CC1=CC(=O)C(=O)C=C1 > InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1 > QPYQKHOKNCVKGE-UHFFFAOYSA-M > C9H5O4 > 177.136 > 177.019332221 > 4 > 18 > 15.907839222621703 > 1 > 0 > -1 > 0 > 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate > 0.41 > 1.1385725729999998 > -1.91 > 0 > 1 > -1 > 4.134141219772523 > -9.022493000125667 > 74.27 > 58.25880000000001 > 2 > 1 > 2.40e+00 g/l > 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate > 0 > NP0339814 > 3-(2-propenoic acid)-o-benzoquinone $$$$