5788
  -OEChem-08130916292D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 O   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
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    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
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    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 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYeIyDCOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxy-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-4-methyl-benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

> <PUBCHEM_NIST_INCHIKEY>
NJESAXZANHETJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
152.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
12

> <PUBCHEM_SUBSTANCE_ID>
854339

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14103

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 50-85-1
Is a reactant or product of enzyme EC 1.14.13.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Hydroxy-4-methylbenzoic acid
4-Methylsalicylate
50-85-1
C14103
m-Cresotic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-85-1

> <PUBCHEM_XREF_EXT_ID>
C14103

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14103

> <PUBCHEM_CID_ASSOCIATIONS>
5788  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$