15830
 OpenBabel05082101102D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.3429    4.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6108    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4768    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15830

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAQAAAADACAmAAwCIAAAACIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;benzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
ammonium;benzoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;benzoate

>  <PUBCHEM_IUPAC_NAME>
azanium;benzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;benzoate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VWSRWGFGAAKTQG-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
139.063329

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
139.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)[O-].[NH4+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)[O-].[NH4+]

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.063329

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
