6850781
 OpenBabel05082101102D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.2690    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   10.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   11.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    9.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    9.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    8.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   12.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   10.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   10.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   12.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   11.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   13.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   13.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   13.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6850781

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-allyl-2-methoxy-phenol;[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-prop-2-enylphenol;[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-prop-2-enylphenol;[(<I>E</I>)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-4-prop-2-enylphenol;[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-prop-2-enyl-phenol;[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
eugenol;[(E)-prop-1-enyl]benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2.C9H10/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-6-9-7-4-3-5-8-9/h3,5-7,11H,1,4H2,2H3;2-8H,1H3/b;6-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
JKTRXPUEIZZFGE-RPPWHJSFSA-N

>  <PUBCHEM_EXACT_MASS>
282.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC=CC=C1.COC1=C(C=CC(=C1)CC=C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC=CC=C1.COC1=C(C=CC(=C1)CC=C)O

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  17  8
13  18  8
17  19  8
18  19  8
3  5  8
3  6  8
5  7  8
6  9  8
7  8  8
8  9  8

$$$$
