Mrv0541 02231217352D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04296

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=KSIJECNNZVKMJG-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.37726024636832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-5-oxohexanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.8641883672864763

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
145.1564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.8318375231637

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249731694553853

> <JCHEM_PKA_STRONGEST_BASIC>
9.113660130893868

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
34.838800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxo-L-norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Oxo-L-Norleucine

$$$$