58618371
  -OEChem-04242410482D

 19 18  0     1  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9650    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.1181    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1919    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  7  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  ISO  3  13   2  14   2  15   2
M  END
> <PUBCHEM_COMPOUND_CID>
58618371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-amino-3-(trideuteriomethyl)butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-amino-3-(trideuteriomethyl)butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-amino-3-(trideuteriomethyl)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-amino-3-(trideuteriomethyl)butanedioic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-amino-3-(trideuteriomethyl)succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
LXRUAYBIUSUULX-MYUHXPSNSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
150.07198801

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
150.15

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.07198801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  5  6
6  8  6

$$$$