Mrv1652305271900292D          

 14 13  0  0  0  0            999 V2000
   24.1493  -10.0996    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -10.9246    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   22.7203  -13.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2928   -8.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782   -7.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0058  -12.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -12.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493   -8.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8638   -8.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4349  -12.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4349  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8638   -9.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7203  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782   -8.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023316

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
JULROCUWKLNBSN-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4Se2

> <MOLECULAR_WEIGHT>
334.09

> <EXACT_MASS>
335.912750538

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.493431428586653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid

> <ALOGPS_LOGP>
-3.93

> <JCHEM_LOGP>
-7.88109843730785

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3154781905182107

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6364923238998816

> <JCHEM_PKA_STRONGEST_BASIC>
8.614569777834829

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
65.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocystine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023316

> <GENERIC_NAME>
Selenocystine

$$$$