Mrv0541 07191209292D          
 
  9  8  0  0  1  0            999 V2000
   17.6617  -16.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3807  -15.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1447  -16.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8638  -15.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828  -16.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3807  -15.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1447  -17.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3468  -15.8191    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   22.5152  -16.2685    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11142

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
RJFAYQIBOAGBLC-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2Se

> <MOLECULAR_WEIGHT>
196.11

> <EXACT_MASS>
196.995500429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031319476596202156

> <JCHEM_AVERAGE_POLARIZABILITY>
14.638357525870418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylselanyl)butanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.3019949587229283

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5595213885250405

> <JCHEM_PKA_STRONGEST_BASIC>
9.502319448582847

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.90740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11142

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Selenomethionine

> <PRODUCTS>
Bacmin; Corvite; Corvite Free; RE FAC-x; RenaPlex-D; Vital-D Rx; Viva CT Prenatal

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