61200
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61200

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAAAgCIAihSgAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeIyDCOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-4-methyl-benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-methylbenzaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-4-methylbenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-methylbenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-oxidanyl-benzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-4-methyl-benzaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JODRRPJMQDFCBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
136.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.15

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3  5  8
3  7  8
4  6  8
4  8  8
5  6  8
7  8  8

$$$$
