57608697
  -OEChem-06181301332D

 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  1  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
  6  5  1  6  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>
57608697

> <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>
(3S)-3-amino-2,2-dideuterio-butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-amino-2,2-dideuteriobutanedioic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-3-amino-2,2-dideuteriobutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-azanyl-2,2-dideuterio-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-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)/t2-/m0/s1/i1D2

> <PUBCHEM_IUPAC_INCHIKEY>
CKLJMWTZIZZHCS-XFJCSJJYSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
135.050061

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
135.115004

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.050061

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$