Mrv1652304062014162D          

 15 14  0  0  0  0            999 V2000
10048.898010049.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.615210049.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10050.329610049.0693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10051.044110049.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.758710049.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10051.044110050.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.184510049.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10047.469010049.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.755510049.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.469010048.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.184510050.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.898010048.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.329610048.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.045810047.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.613410047.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064085

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4?,5+,6+/m1/s1

> <INCHI_KEY>
DSGIVWSDDRDJIO-NQAPHZHOSA-N

> <FORMULA>
C8H16N2O5

> <MOLECULAR_WEIGHT>
220.225

> <EXACT_MASS>
220.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.168687337833365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.641530229213362

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63127519432497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4947344422108677

> <JCHEM_PKA_STRONGEST_BASIC>
7.922068381001079

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
49.7197

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064085

> <GENERIC_NAME>
Threonylthreonine

$$$$