Mrv1533007131513492D          

 16 15  0  0  0  0            999 V2000
    2.2982    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    1.1227    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8165    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026493

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC[Se][Se]CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
NBQXBIDZPLKFHR-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O4Se2

> <MOLECULAR_WEIGHT>
362.168

> <EXACT_MASS>
363.944051

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33479439853946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid

> <ALOGPS_LOGP>
-3.85

> <JCHEM_LOGP>
-7.379456689446558

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.346384499821065

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7443001789759993

> <JCHEM_PKA_STRONGEST_BASIC>
9.802440190882914

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
75.02459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenohomocystine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Selenohomocystine

$$$$