Mrv1652304032018472D          

 16 15  0  0  0  0            999 V2000
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062260

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)

> <INCHI_KEY>
IOWJRKAVLALBQB-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.2066

> <EXACT_MASS>
234.08518619

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.449996262159136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-4.014116103590838

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.796511526023738

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.692030990972265

> <JCHEM_PKA_STRONGEST_BASIC>
9.078123293037581

> <JCHEM_POLAR_SURFACE_AREA>
153.44

> <JCHEM_REFRACTIVITY>
50.3143

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062260

> <GENERIC_NAME>
Threoninyl-Aspartate

$$$$