59915671
  -OEChem-05042419522D

  9  8  0     0  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.3469    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.7269    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   1  -1
M  ISO  2   6   2   7   2
M  END
> <PUBCHEM_COMPOUND_CID>
59915671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQACABAAAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2,2-dideuterio-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2,2-dideuterioacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2,2-dideuterioacetate

> <PUBCHEM_IUPAC_NAME>
2-amino-2,2-dideuterioacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2,2-dideuterio-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2,2-dideuterio-acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/i1D2

> <PUBCHEM_IUPAC_INCHIKEY>
DHMQDGOQFOQNFH-DICFDUPASA-M

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
76.036756862

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4NO2-

> <PUBCHEM_MOLECULAR_WEIGHT>
76.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])(C(=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.036756862

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$