182230
  -OEChem-05302104212D

 25 24  0     1  0  0  0  0  0999 V2000
    6.3301    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  7  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-5-amino-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-5-amino-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-5-amino-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSMRODHGGIIXDV-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
188.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
188.18

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  5  6

$$$$
