439232
  -OEChem-02210611422D

 26 25  0     1  0  0  0  0  0999 V2000
    4.2690    1.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAIEgAACwAKQAQAIAAAAGAAAAACIgQAAAAIAACCAABIEAEAEAJAAFgARmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H

> <PUBCHEM_CACTVS_XLOGP>
-0.896

> <PUBCHEM_OPENEYE_MF>
C7H14N2O3

> <PUBCHEM_OPENEYE_MW>
174.198

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCCN)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
92.42

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
3726

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00437

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.35
Is a reactant or product of enzyme EC 2.6.1.11
Is a reactant or product of enzyme EC 3.5.1.14
Is a reactant or product of enzyme EC 3.5.1.16

> <PUBCHEM_SUBSTANCE_SYNONYM>
C00437
N-Acetylornithine
N2-Acetyl-L-ornithine

> <PUBCHEM_XREF_EXT_ID>
C00437

> <PUBCHEM_GENBANK_PROTEIN_ID>
42543417
42543418
42543419
42543420
55670479
55670480
55670481
55670482
55670483
55670484
55670485
55670486
55670487
55670488
62738747
62738748
66360301
66360302

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00437

> <PUBCHEM_CID_ASSOCIATIONS>
439232  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  5

$$$$