Mrv1652304062014132D          

 16 15  0  0  0  0            999 V2000
10070.259610070.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10070.976710070.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010070.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10072.405310070.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.119710070.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10072.405310071.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410070.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10068.830910070.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10068.117610070.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10068.830910069.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410071.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10070.259610069.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010069.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407010069.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.123110069.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10072.407010068.3641    0.0000 O   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
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
  3 13  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064070

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5/c1-3(12)6(10)7(14)11-4(8(15)16)2-5(9)13/h3-4,6,12H,2,10H2,1H3,(H2,9,13)(H,11,14)(H,15,16)/t3-,4+,6+/m1/s1

> <INCHI_KEY>
UQTNIFUCMBFWEJ-IWGUZYHVSA-N

> <FORMULA>
C8H15N3O5

> <MOLECULAR_WEIGHT>
233.224

> <EXACT_MASS>
233.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.451657482035912

> <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-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-5.46023928459887

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.996195059634719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4198883099086

> <JCHEM_PKA_STRONGEST_BASIC>
7.922129542202304

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
51.61480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064070

> <GENERIC_NAME>
Threonylasparagine

$$$$