Mrv0541 02241222072D          
 
 11 10  0  0  1  0            999 V2000
   15.8402   -9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222   -9.8960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5515   -9.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4076   -9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1222  -10.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2661   -9.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6929   -9.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4076   -8.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9842   -9.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6987   -9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9842  -10.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00158

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
FCXZBWSIAGGPCB-YFKPBYRVSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.619042677153525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-(acetyloxy)-2-aminobutanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.387033704166865

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.015703027729805

> <JCHEM_PKA_STRONGEST_BASIC>
9.458194751674373

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
36.057900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-acetyl-L-homoserine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00158

> <GENERIC_NAME>
O-Acetyl-L-homoserine

> <SYNONYMS>
O-Acetyl-L-homoserine; O-Acetylhomoserine

$$$$