236
  -OEChem-04262422432D

 17 16  0     1  0  0  0  0  0999 V2000
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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  END
> <PUBCHEM_COMPOUND_CID>
236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABgAwAAAQAAEEAAAAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-diamino-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-diamino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-diamino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2,4-diamino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(azanyl)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diamino-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
DCXYFEDJOCDNAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.4

> <PUBCHEM_EXACT_MASS>
132.05349212

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.12

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.05349212

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  4  3

$$$$