5257127
  -OEChem-05052415292D

 10  9  0     0  0  0  0  0  0999 V2000
    2.0000    0.7315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5257127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQACABAAAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-azaniumylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ammonioacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-azaniumylacetate

> <PUBCHEM_IUPAC_NAME>
2-azaniumylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azaniumylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ammonioacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
DHMQDGOQFOQNFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
75.032028402

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
75.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])[NH3+]

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.032028402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_COORDINATE_TYPE>
1
5
255

$$$$