243
  -OEChem-04260609352D

 15 15  0     0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid

> <PUBCHEM_IUPAC_NAME>
benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
1.534

> <PUBCHEM_CACTVS_EXACT_MASS>
122.037

> <PUBCHEM_OPENEYE_MF>
C7H6O2

> <PUBCHEM_OPENEYE_MW>
122.121

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
122.037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
3480

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00180

> <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 1.14.12.10
Is a reactant or product of enzyme EC 1.14.13.12
Is a reactant or product of enzyme EC 3.1.1.1
Is a reactant or product of enzyme EC 3.5.1.4
Is a reactant or product of enzyme EC 3.5.1.32
Is a reactant or product of enzyme EC 3.5.1.40
Is a reactant or product of enzyme EC 3.5.5.1
Is a reactant or product of enzyme EC 3.6.1.7
Is a reactant or product of enzyme EC 3.6.1.20
Is a reactant or product of enzyme EC 3.7.1.8
Is a reactant or product of enzyme EC 6.2.1.25

> <PUBCHEM_SUBSTANCE_SYNONYM>
65-85-0
Benzenecarboxylic acid
Benzoate
Benzoic acid
C00180
Dracylic acid
Phenylformic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
65-85-0

> <PUBCHEM_XREF_EXT_ID>
C00180

> <PUBCHEM_GENBANK_PROTEIN_ID>
229684
2624423
2981951
2981952
2981953
2981954
6137375
11513478
17943077
17943078
17943079
17943080
17943441
17943442
17943443
17943444
20664026
28948473
28948474
30749518
30749519
30749520
30749521
30749522
30749523
30749524
30749525
30749526
30749527
30749528
30749529
30749530
30749531
30749532
30749533
30749534
30749535
30749536
30749537
30749538
30749539
30749540
30749541
33357095
46015394
46015395
47168664
49259384
52696253
52696254
55669992
55670177
56554182
56966307
56966308

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00180

> <PUBCHEM_CID_ASSOCIATIONS>
243  1

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

$$$$