Mrv1652304062014142D          

 16 15  0  0  0  0            999 V2000
10047.066710047.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.783810047.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110047.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.212410047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.926910047.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.212410048.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410047.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638010047.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10044.924610047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638010046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410048.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.066710046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110046.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214110045.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.930310046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.214110045.1726    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
 14 15  1  0  0  0  0
  3 13  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064071

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N[C@@H](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)/t3-,4+,6+/m1/s1

> <INCHI_KEY>
IOWJRKAVLALBQB-IWGUZYHVSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.059268574003887

> <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]butanedioic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.732920778864015

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.138292173015183

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253675803787258

> <JCHEM_PKA_STRONGEST_BASIC>
7.9228550636492265

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
49.79260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064071

> <GENERIC_NAME>
Threonylaspartic acid

$$$$