Mrv1652309092222292D 17 17 0 0 0 0 999 V2000 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 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 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 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 -0.7145 -0.4125 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 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 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 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 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 10 17 2 0 0 0 0 5 17 1 0 0 0 0 M END > NP0290016 > NP-MRD > COC(=O)C1=COC(=O)C(=C1)C(C)CC(O)=O > InChI=1S/C11H12O6/c1-6(3-9(12)13)8-4-7(10(14)16-2)5-17-11(8)15/h4-6H,3H2,1-2H3,(H,12,13) > GEWJFDSWHDYAPS-UHFFFAOYSA-N > C11H12O6 > 240.211 > 240.063388106 > 4 > 29 > 22.427961909682367 > 1 > 1 > 0 > 1 > 3-[5-(methoxycarbonyl)-2-oxo-2H-pyran-3-yl]butanoic acid > 0.8117689160000001 > 0 > 1 > -1 > 4.006830016231459 > -6.701730470639496 > 89.9 > 56.636900000000004 > 5 > 1 > 3-[5-(methoxycarbonyl)-2-oxopyran-3-yl]butanoic acid > 0 > NP0290016 > 3-[5-(methoxycarbonyl)-2-oxopyran-3-yl]butanoic acid $$$$