Mrv1652309042000302D          

  8  7  0  0  1  0            999 V2000
   31.2511  -25.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9622  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2511  -26.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6733  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7871  -25.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -23.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262  -24.7808    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004119

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
RCWCGLALNCIQNM-VKHMYHEASA-N

> <FORMULA>
C4H9NO2Se

> <MOLECULAR_WEIGHT>
182.092

> <EXACT_MASS>
182.979851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.663330212350402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-3.8710500043959426

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279399840528317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.407390701390531

> <JCHEM_PKA_STRONGEST_BASIC>
9.413362639466056

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.158300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-selanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0004119

> <GENERIC_NAME>
Selenohomocysteine

> <SYNONYMS>
2-Amino-4-selanyl-butanoate; 2-Amino-4-selanyl-butanoic acid; Se-selenocysteine

$$$$