Mrv1652304062014142D          

 17 16  0  0  0  0            999 V2000
10070.259610070.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10070.976710070.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010070.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10072.405310070.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.119710070.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10072.405310071.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410070.8408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10068.830910070.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10068.117610070.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10068.830910069.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410071.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10070.259610069.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010069.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407110069.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407110068.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010067.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10073.123210067.9503    0.0000 N   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
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 10  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064073

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
BWUHENPAEMNGQJ-ZDLURKLDSA-N

> <FORMULA>
C9H17N3O5

> <MOLECULAR_WEIGHT>
247.251

> <EXACT_MASS>
247.116820659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.648239501074023

> <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]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-5.171234566166891

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.340533728832419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.507241653030971

> <JCHEM_PKA_STRONGEST_BASIC>
7.922157215126066

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
56.36980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064073

> <GENERIC_NAME>
Threonylglutamine

$$$$