Mrv1652309022220132D 14 15 0 0 1 0 999 V2000 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 4 14 1 0 0 0 0 M END > NP0160309 > NP-MRD > CCC[C@@H]1OC(=O)C2=CC=C(O)C=C12 > InChI=1S/C11H12O3/c1-2-3-10-9-6-7(12)4-5-8(9)11(13)14-10/h4-6,10,12H,2-3H2,1H3/t10-/m0/s1 > PLNBPUCMGWGWIH-JTQLQIEISA-N > C11H12O3 > 192.214 > 192.078644246 > 2 > 26 > 20.192625652536776 > 1 > 1 > 0 > 1 > (3S)-5-hydroxy-3-propyl-1,3-dihydro-2-benzofuran-1-one > 3.30 > 2.6080508443333335 > -2.22 > 0 > 2 > 0 > 14.853690946831243 > 8.350425524465994 > -6.078061817612729 > 46.53 > 52.162600000000005 > 2 > 1 > 1.15e+00 g/l > (3S)-5-hydroxy-3-propyl-3H-2-benzofuran-1-one > 0 > NP0160309 > (3s)-5-hydroxy-3-propyl-3h-2-benzofuran-1-one $$$$