Mrv0541 02231219442D          

 11 10  0  0  1  0            999 V2000
   18.6616  -20.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3761  -21.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5195  -19.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8051  -21.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9485  -20.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0906  -20.6679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2341  -21.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0906  -19.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2341  -21.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3761  -21.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5195  -20.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  1  0  0  0
  4 11  1  0  0  0  0
  7  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000504

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

> <INCHI_KEY>
DEFJQIDDEAULHB-QWWZWVQMSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.661226134276223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-aminopropanamido]propanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-3.3796765186342177

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8228437022597

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7263415407443627

> <JCHEM_PKA_STRONGEST_BASIC>
8.388610500766903

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
37.794700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-ala-D-ala

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03459

> <GENERIC_NAME>
D-Alanyl-D-alanine

$$$$