Mrv1909 10162002372D          

 13 12  0  0  0  0            999 V2000
    0.6592    1.4437    0.0000 Be  0  6  0  0  0  0  0  0  0  0  0  0
    0.6592    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7697   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.2687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.4437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.4437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  1   1  -2
M  END
> <DATABASE_ID>
DB04156

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H/q;+2;;;/p-4/t2-;;;;/m0..../s1

> <INCHI_KEY>
AHUXVQYBCVIJSZ-AIDJSRAFSA-J

> <FORMULA>
C4H6BeF3NO4

> <MOLECULAR_WEIGHT>
198.103

> <EXACT_MASS>
198.0381724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120873

> <JCHEM_AVERAGE_POLARIZABILITY>
10.505949824826715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
beryllium(2+) (2S)-2-aminobutanedioate hydrofluoride difluoride

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
106.28

> <JCHEM_REFRACTIVITY>
48.206900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04156

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartate beryllium trifluoride

$$$$