Mrv0541 05041407572D          

 11 10  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
  4 11  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02958

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1

> <INCHI_KEY>
KGXZPWNBFWCDRF-YGVKFDHGSA-N

> <FORMULA>
C5H11NO3Se

> <MOLECULAR_WEIGHT>
212.11

> <EXACT_MASS>
212.990415051

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007634681481769157

> <JCHEM_AVERAGE_POLARIZABILITY>
15.948647857167837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methaneseleninylbutanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.014408264562786

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5960824424754816

> <JCHEM_PKA_STRONGEST_BASIC>
9.113655796640174

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
44.7353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02958

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenomethionine Selenoxide

$$$$