6021887
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6021887

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-hex-3-enyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid [(E)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-hex-3-enyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-hex-3-enyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-hex-3-enyl] 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid [(E)-hex-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
IEPWIPZLLIOZLU-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3>
4.4

>  <PUBCHEM_EXACT_MASS>
220.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCOC(=O)C1=CC=CC=C1O

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
9  11  8
9  12  8

$$$$
