
 Tonalid

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.9029   -0.1535    0.2024 C   0  0  0  0  0
    2.4286   -0.0077    0.0841 C   0  0  0  0  0
    3.0874   -1.1627    0.8429 C   0  0  0  0  0
    4.6060   -1.2507    0.5874 C   0  0  0  0  0
    5.2725    0.1216    0.7151 C   0  0  0  0  0
    4.5400    1.3285    0.7009 C   0  0  0  0  0
    2.9999    1.3712    0.5586 C   0  0  0  0  0
    2.5885    2.4319   -0.4982 C   0  0  0  0  0
    2.4123    1.7977    1.9246 C   0  0  0  0  0
    5.2520    2.5462    0.8447 C   0  0  0  0  0
    6.6517    2.6089    0.9503 C   0  0  0  0  0
    7.3600    1.4066    0.9578 C   0  0  0  0  0
    6.6798    0.1902    0.8176 C   0  0  0  0  0
    8.8348    1.3268    1.1008 C   0  0  0  0  0
    9.4865    0.6611    0.3000 O   0  0  0  0  0
    9.4816    2.0248    2.2675 C   0  0  0  0  0
    7.3108    3.9548    1.0447 C   0  0  0  0  0
    5.1614   -2.2619    1.6203 C   0  0  0  0  0
    4.8769   -1.8075   -0.8277 C   0  0  0  0  0
    0.5783   -1.0976   -0.2505 H   0  0  0  0  0
    0.3707    0.6473   -0.3167 H   0  0  0  0  0
    0.5740   -0.1678    1.2465 H   0  0  0  0  0
    2.6621   -0.1244   -0.9825 H   0  0  0  0  0
    2.6153   -2.1128    0.5573 H   0  0  0  0  0
    2.8926   -1.0473    1.9176 H   0  0  0  0  0
    3.0677    2.2315   -1.4638 H   0  0  0  0  0
    2.8600    3.4503   -0.2020 H   0  0  0  0  0
    1.5064    2.4492   -0.6600 H   0  0  0  0  0
    2.6486    1.0746    2.7125 H   0  0  0  0  0
    1.3240    1.9103    1.8816 H   0  0  0  0  0
    2.8093    2.7657    2.2529 H   0  0  0  0  0
    4.7031    3.4863    0.8693 H   0  0  0  0  0
    7.2744   -0.7219    0.7866 H   0  0  0  0  0
    8.7475    2.2775    3.0373 H   0  0  0  0  0
    9.9860    2.9302    1.9230 H   0  0  0  0  0
   10.2121    1.3485    2.7218 H   0  0  0  0  0
    7.5370    4.1961    2.0873 H   0  0  0  0  0
    6.6597    4.7421    0.6483 H   0  0  0  0  0
    8.2297    3.9844    0.4510 H   0  0  0  0  0
    5.0931   -1.8647    2.6400 H   0  0  0  0  0
    6.2096   -2.5189    1.4355 H   0  0  0  0  0
    4.5982   -3.2023    1.5894 H   0  0  0  0  0
    4.5598   -1.1119   -1.6121 H   0  0  0  0  0
    4.3512   -2.7559   -0.9866 H   0  0  0  0  0
    5.9450   -1.9979   -0.9868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 18  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
M  END

>  <Chemical Name>
Tonalid

>  <PubChem CID>
89440

>  <Formula>
C18H26O

>  <Molecular Weight>
258.405000

>  <IUPAC Name>
1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C

>  <Isomeric SMILES>
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C

>  <InChI Std. ID>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

>  <InChI Key>
DNRJTBAOUJJKDY-UHFFFAOYSA-N

