227
  -OEChem-02210610222D

 17 17  0     0  0  0  0  0  0999 V2000
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  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  6  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
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEACBCAwAyDAAmAACQIDSJAKIAIIASAACJAAAAYgIJgjIbJGVgDpmgHGA2QgB0KDImMcAAACOAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.386

> <PUBCHEM_OPENEYE_MF>
C7H7NO2

> <PUBCHEM_OPENEYE_MW>
137.136

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
3408

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00108

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.13.11.23
Is a reactant or product of enzyme EC 1.14.12.1
Is a reactant or product of enzyme EC 1.14.13.35
Is a reactant or product of enzyme EC 1.14.16.3
Is a reactant or product of enzyme EC 2.1.1.111
Is a reactant or product of enzyme EC 2.3.1.113
Is a reactant or product of enzyme EC 2.3.1.144
Is a reactant or product of enzyme EC 2.4.2.18
Is a reactant or product of enzyme EC 2.7.7.55
Is a reactant or product of enzyme EC 3.5.1.9
Is a reactant or product of enzyme EC 3.7.1.3
Is a reactant or product of enzyme EC 3.7.1.-
Is a reactant or product of enzyme EC 4.1.1.24
Is a reactant or product of enzyme EC 4.1.3.27
Is a reactant or product of enzyme EC 6.2.1.32

> <PUBCHEM_SUBSTANCE_SYNONYM>
118-92-3
2-Aminobenzoate
Anthranilate
Anthranilic acid
C00108
Vitamin L1
o-Aminobenzoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118-92-3

> <PUBCHEM_XREF_EXT_ID>
C00108

> <PUBCHEM_GENBANK_PROTEIN_ID>
1127167
1127168
1421208
1421209
5822246
5822247
14277772
14277773
14277774
14277775
14277776
14277777
14277778
14277779
14278478
14278479
24987466
24987467
24987468
24987469
24987470
24987471
24987888
24987889
24987890
24987891
30749239
30749240
30749241
30749242
42543461
42543911
42543912
60593731
60593732

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00108

> <PUBCHEM_CID_ASSOCIATIONS>
227  1

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

$$$$

