170358
 OpenBabel05082101102D

 20 18  0  0  1  0  0  0  0  0999 V2000
    4.8671    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.1200    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  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170358

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAAGQGAAAAAAAAAAAAIGAAAACABgAwAAAQAAEEAAAAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,4-diamino-4-oxo-butanoic acid;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,4-diamino-4-oxobutanoic acid;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2,4-diamino-4-oxobutanoic acid;hydrate

>  <PUBCHEM_IUPAC_NAME>
(2S)-2,4-diamino-4-oxobutanoic acid;hydrate

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,4-diamino-4-keto-butyric acid;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RBMGJIZCEWRQES-DKWTVANSSA-N

>  <PUBCHEM_EXACT_MASS>
150.064057

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.13

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

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

>  <PUBCHEM_CACTVS_TPSA>
107

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.064057

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  5  5

$$$$
