Mrv0541 05041411192D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
  2 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02442

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
LQMXQNUAKTVFAG-REOHCLBHSA-N

> <FORMULA>
C3H7NO4Se

> <MOLECULAR_WEIGHT>
200.05

> <EXACT_MASS>
200.954029545

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6800161908108686

> <JCHEM_AVERAGE_POLARIZABILITY>
12.779549072431692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-selenonylpropanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-4.7713437333695925

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.0314110175092095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.153386586930073

> <JCHEM_PKA_STRONGEST_BASIC>
8.047480203393203

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
36.029500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02442

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dioxyselenocysteine

$$$$