Mrv0541 02231219532D          

  8  7  0  0  1  0            999 V2000
   27.4081  -13.7192    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   29.5516  -12.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8371  -11.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4081  -12.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1226  -12.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1226  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4081  -14.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8371  -12.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12697

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
XDSSPSLGNGIIHP-VKHMYHEASA-N

> <FORMULA>
C4H9NO2Se

> <MOLECULAR_WEIGHT>
182.08

> <EXACT_MASS>
182.979850365

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.038345133030056155

> <JCHEM_AVERAGE_POLARIZABILITY>
12.89093551048972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(methylselanyl)propanoic acid

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-3.4965590832336657

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4556565818326417

> <JCHEM_PKA_STRONGEST_BASIC>
8.399279194736632

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
38.19600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12697

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methylselenocysteine

> <SYNONYMS>
SE-METHYL-SELENO-L-CYSTEINE

$$$$