Mrv1652309052212142D 14 14 0 0 1 0 999 V2000 2.1434 -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 -0.4125 0.0000 C 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 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 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 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > NP0211811 > NP-MRD > CC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)C > InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m1/s1 > SFEOKXHPFMOVRM-ABZNLYFFSA-N > C13H20O > 192.302 > 192.151415264 > 1 > 34 > 23.281592561444057 > 1 > 0 > 0 > 1 > (3E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one > 3.3772151653333338 > 0 > 1 > 0 > 19.830426238446183 > -4.904312226510013 > 17.07 > 61.016200000000005 > 2 > 1 > (3E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one > 1 > NP0211811 > (3e)-4-[(1s)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one $$$$