Mrv0541 02241203462D          

 10  9  0  0  1  0            999 V2000
   14.5679  -12.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3929  -12.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6303  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6303  -10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -12.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -9.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -10.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012131

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
FAASBXNEOGMQHS-BYPYZUCNSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.244018502988348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-3-oxohexanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.5354565104937414

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.343774847547579

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078848716633465

> <JCHEM_PKA_STRONGEST_BASIC>
9.890138246532258

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
35.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-5-amino-3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012131

> <GENERIC_NAME>
(S)-5-Amino-3-oxohexanoate

$$$$