67480918
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    5.1350   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67480918

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
260

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-1-methylhex-3-enyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid [(Z)-hept-4-en-2-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-hept-4-en-2-yl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-hept-4-en-2-yl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-hept-4-en-2-yl] 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid [(Z)-1-methylhex-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4-

>  <PUBCHEM_IUPAC_INCHIKEY>
AWFJMMINHWORIB-PLNGDYQASA-N

>  <PUBCHEM_XLOGP3>
4.5

>  <PUBCHEM_EXACT_MASS>
234.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C)OC(=O)C1=CC=CC=C1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\CC(C)OC(=O)C1=CC=CC=C1O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
4  6  3

$$$$
