439232
  -OEChem-05302104222D

 26 25  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
    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    0.0600    0.0000 C   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
    5.4641   -0.4400    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
    5.4641    1.5600    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
    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
    4.5981    1.6800    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
    4.8535   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.0226    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
    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
    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
    6.8671    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 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  7  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-5-aminopentanoic acid

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

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-5-aminopentanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/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

> <PUBCHEM_IUPAC_INCHIKEY>
JRLGPAXAGHMNOL-LURJTMIESA-N

> <PUBCHEM_XLOGP3>
-4.8

> <PUBCHEM_EXACT_MASS>
174.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
174.20

> <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>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.10044231

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  4  6

$$$$
