439925
  -OEChem-04192422592D

 23 22  0     1  0  0  0  0  0999 V2000
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  7  4  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgAAEQAAEEgAAAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONXPDKGXOOORHB-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3>
-3.9

> <PUBCHEM_EXACT_MASS>
160.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17

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

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  4  6

$$$$