
 eugenol

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.9024    0.2847    0.5435 C   0  0  0  0  0
    2.3014    0.3238    0.3075 O   0  0  0  0  0
    2.8881    1.5415    0.0932 C   0  0  0  0  0
    2.3045    2.8120    0.1328 C   0  0  0  0  0
    3.0744    3.9519   -0.1271 C   0  0  0  0  0
    4.4348    3.8341   -0.4179 C   0  0  0  0  0
    5.0442    2.5764   -0.4420 C   0  0  0  0  0
    4.2573    1.4411   -0.1946 C   0  0  0  0  0
    6.5143    2.4359   -0.7564 C   0  0  0  0  0
    6.7755    2.2946   -2.2292 C   0  0  0  0  0
    7.5681    3.1077   -2.9393 C   0  0  0  0  0
    0.9791    2.9828    0.4261 O   0  0  0  0  0
    0.6144   -0.7672    0.6387 H   0  0  0  0  0
    0.3415    0.6964   -0.3016 H   0  0  0  0  0
    0.6462    0.7755    1.4875 H   0  0  0  0  0
    2.6316    4.9433   -0.1092 H   0  0  0  0  0
    5.0175    4.7290   -0.6246 H   0  0  0  0  0
    4.7123    0.4525   -0.2250 H   0  0  0  0  0
    6.9142    1.5546   -0.2394 H   0  0  0  0  0
    7.0558    3.2946   -0.3391 H   0  0  0  0  0
    6.2872    1.4632   -2.7344 H   0  0  0  0  0
    8.0830    3.9475   -2.4833 H   0  0  0  0  0
    7.7186    2.9443   -4.0024 H   0  0  0  0  0
    0.7772    3.9322    0.4357 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
M  END

>  <Chemical Name>
eugenol

>  <PubChem CID>
3314

>  <Formula>
C10H12O2

>  <Molecular Weight>
164.204000

>  <IUPAC Name>
2-methoxy-4-prop-2-enylphenol

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=C(C=CC(=C1)CC=C)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)CC=C)O

>  <InChI Std. ID>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <InChI Key>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

