Mrv1652309062203232D 14 14 0 0 1 0 999 V2000 2.8579 3.3000 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 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 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 1.4289 0.8250 0.0000 C 0 0 2 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 2.1434 -0.4125 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 0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.9659 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > NP0223322 > 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/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1 > UZFLPKAIBPNNCA-ABZNLYFFSA-N > C13H20O > 192.302 > 192.151415264 > 1 > 34 > 23.388633320029065 > 1 > 0 > 0 > 1 > (3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one > 3.3192814949999994 > 0 > 1 > 0 > 19.830428760239922 > -4.904326214789516 > 17.07 > 62.088699999999996 > 2 > 1 > (3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one > 1 > NP0223322 > (3e)-4-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one $$$$