135
  -OEChem-02210610242D

 16 16  0     0  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYIAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACABAwADjAAmAACAIDSIAKIAAIACAAgJAAGAYgIJgjICBIVgjIkAHGAmQgRwKTsiIcAACDOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.16

> <PUBCHEM_OPENEYE_MF>
C7H6O3

> <PUBCHEM_OPENEYE_MW>
138.121

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.53

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
3456

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00156

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.2.1.7
Is a reactant or product of enzyme EC 1.2.1.28
Is a reactant or product of enzyme EC 1.2.1.64
Is a reactant or product of enzyme EC 1.13.11.41
Is a reactant or product of enzyme EC 1.13.-.-
Is a reactant or product of enzyme EC 1.14.13.2
Is a reactant or product of enzyme EC 1.14.13.12
Is a reactant or product of enzyme EC 1.14.13.33
Is a reactant or product of enzyme EC 1.14.13.64
Is a reactant or product of enzyme EC 1.14.99.15
Is a reactant or product of enzyme EC 1.14.99.-
Is a reactant or product of enzyme EC 2.4.1.194
Is a reactant or product of enzyme EC 2.5.1.39
Is a reactant or product of enzyme EC 2.5.1.-
Is a reactant or product of enzyme EC 3.1.2.23
Is a reactant or product of enzyme EC 3.8.1.6
Is a reactant or product of enzyme EC 4.1.1.61
Is a reactant or product of enzyme EC 4.1.3.-
Is a reactant or product of enzyme EC 6.2.1.27
Is a reactant or product of enzyme EC 6.4.1.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-Hydroxybenzoate
4-Hydroxybenzoic acid
99-96-7
C00156
Hydroxybenzenecarboxylic acid
Hydroxybenzoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
99-96-7

> <PUBCHEM_XREF_EXT_ID>
C00156

> <PUBCHEM_GENBANK_PROTEIN_ID>
230246
230663
640342
640343
640344
640345
640346
996181
999766
999768
999771
1421187
1421191
1421203
1633209
1633210
1633393
2392482
2392483
2392484
3660005
3660016
3660017
4930011
4930012
4930013
6729739
6980460
6980890
7246021
7246022
15988095
15988096
15988097
17943418
17943419
17943420
17943421
20150623
20150624
20150625
21466132
21466133
21466134
37927801
37927802
37927807
37927808
37927810
37927811
73535697
73535698

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00156

> <PUBCHEM_CID_ASSOCIATIONS>
135  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
2  4  8
2  5  8
3  6  8
4  6  8

$$$$