58214777
  -OEChem-04242422082D

 16 15  0     1  0  0  0  0  0999 V2000
    6.8671   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.3819    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.6919    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  2  11   2  12   2
M  END
> <PUBCHEM_COMPOUND_CID>
58214777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-2,2-dideuterio-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2,2-dideuteriobutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-2,2-dideuteriobutanedioic acid

> <PUBCHEM_IUPAC_NAME>
3-amino-2,2-dideuteriobutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-2,2-dideuterio-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2,2-dideuterio-succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i1D2

> <PUBCHEM_IUPAC_INCHIKEY>
CKLJMWTZIZZHCS-DICFDUPASA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
135.05006120

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
135.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.05006120

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  5  3

$$$$