Mrv0541 02231217282D          

 13 12  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04156

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+4;;;/p-3/t2-,3+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=HSAVTCVIBRBWGG-VKZMHLLXSA-K

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.128435826833837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.052724499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8BeF3NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.823928828309938

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
200.118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.237618184410621

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884485248849367

> <JCHEM_PKA_STRONGEST_BASIC>
9.077091713732056

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
30.812200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartate Beryllium Trifluoride

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