Mrv1652304282205382D 17 18 0 0 1 0 999 V2000 8.6842 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 2.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 0.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9697 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 0.3487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 M END > NP0058279 > NP-MRD > CC1=CC[C@@H](CC1=O)C(=C)CC[C@@H]1OC1(C)C > InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3/t12-,14-/m0/s1 > COPMDTOSSWNRBZ-JSGCOSHPSA-N > C15H22O2 > 234.339 > 234.161979948 > 2 > 39 > 27.147201268660027 > 1 > 0 > 0 > 1 > (5S)-5-{4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl}-2-methylcyclohex-2-en-1-one > 3.65 > 3.233508327000001 > -3.53 > 0 > 2 > 0 > -4.086068160036286 > 29.6 > 69.8136 > 4 > 1 > 6.87e-02 g/l > (5S)-5-{4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl}-2-methylcyclohex-2-en-1-one > 1 > NP0058279 > 5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one $$$$