66330
 OpenBabel05082101102D

 23 23  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   -1.0000    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
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    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
    4.2690    0.0000    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
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    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
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66330

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid prop-2-enyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
prop-2-enyl 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid allyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
YYKBLDCLPBWOOE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
178.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
178.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC(=O)C1=CC=CC=C1O

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$
