978
  -OEChem-02210610202D

 17 17  0     0  0  0  0  0  0999 V2000
    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
    3.4030   -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
    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 N   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
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
978

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEACBCAwAyDAAmAACQIDSJAKIAIIASAACJAAAAYgIJgjIbJGVgDJkAHGA2QgB0KHZmIcAAAieAAAAAAAAEAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminobenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-aminobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-aminobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobenzoic acid

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

> <PUBCHEM_CACTVS_XLOGP>
0.786

> <PUBCHEM_OPENEYE_MF>
C7H7NO2

> <PUBCHEM_OPENEYE_MW>
137.136

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=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>
3847

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00568

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.6.6.-
Is a reactant or product of enzyme EC 1.14.12.-
Is a reactant or product of enzyme EC 1.14.13.27
Is a reactant or product of enzyme EC 2.5.1.15
Is a reactant or product of enzyme EC 4.1.1.24
Is a reactant or product of enzyme EC 4.1.3.38

> <PUBCHEM_SUBSTANCE_SYNONYM>
150-13-0
4-Aminobenzoate
4-Aminobenzoic acid
ABEE
C00568
p-Aminobenzoate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
150-13-0

> <PUBCHEM_XREF_EXT_ID>
C00568

> <PUBCHEM_GENBANK_PROTEIN_ID>
3212424
3212425
3212426
3212427
3212431
3212432
3212443
11514674
55670055
55670056
55670057
55670058
55670059
55670060
55670061
55670062
55670063
55670064

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00568

> <PUBCHEM_CID_ASSOCIATIONS>
978  1

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
8  10  8
8  12  8
9  11  8
9  12  8

$$$$