Mrv1652304062014132D          

 13 12  0  0  0  0            999 V2000
10053.746310053.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10054.463610054.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10055.178310053.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10055.893110054.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10056.607810053.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10055.893110055.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10055.178310053.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10053.032610054.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10052.316810053.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10051.603110054.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10052.316810053.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10053.032610055.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10053.746310053.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064068

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

> <INCHI_KEY>
VPZKQTYZIVOJDV-LMVFSUKVSA-N

> <FORMULA>
C7H14N2O4

> <MOLECULAR_WEIGHT>
190.199

> <EXACT_MASS>
190.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.480725943339156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanoic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-4.010614818992914

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.576287931778136

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6144529780733086

> <JCHEM_PKA_STRONGEST_BASIC>
7.9221706975336526

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
43.757200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064068

> <GENERIC_NAME>
Threonylalanine

$$$$