10103158
 OpenBabel05082101102D

 21 19  0  0  0  0  0  0  0  0999 V2000
    4.0010    2.1200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    5.1939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    5.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    4.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    5.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10103158

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
61

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQAAAADQCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;3-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
ammonium;3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;3-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
azanium;3-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;3-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;3-methylbutyrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RKCHCKMAQPJXBM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
119.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
119.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
