Mrv1652309122202212D 13 13 0 0 1 0 999 V2000 -2.1434 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 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 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 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 2 1 0 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 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 M END > NP0321898 > NP-MRD > C[C@H](CCC=O)C1=CC=C(C)C=C1 > InChI=1S/C12H16O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5-9,11H,3-4H2,1-2H3/t11-/m1/s1 > XPYKOJLMORBJQP-LLVKDONJSA-N > C12H16O > 176.259 > 176.120115135 > 1 > 29 > 20.868109789086212 > 1 > 0 > 0 > 1 > (4R)-4-(4-methylphenyl)pentanal > 3.1419556686666663 > 0 > 1 > 0 > 17.27648976559357 > -6.944780458591836 > 17.07 > 55.232 > 4 > 1 > (4R)-4-(4-methylphenyl)pentanal > 1 > NP0321898 > (4r)-4-(4-methylphenyl)pentanal $$$$