92982
  -OEChem-05031011032D

 19 18  0     1  0  0  0  0  0999 V2000
    6.8671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  8  2  0  0  0  0
  4 10  2  0  0  0  0
  6  5  1  1  0  0  0
  5  9  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 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAACQCAAAAAAAAAAAAIGIAAACABgAACAEQAAGEAAQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(methylamino)butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(methylamino)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(methylamino)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(methylamino)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(methylamino)succinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
HOKKHZGPKSLGJE-VKHMYHEASA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
147.053158

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
147.12926

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN[C@@H](CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.053158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
6  5  5

$$$$