
  Mrv0541 02241201182D          

 17 16  0  0  0  0            999 V2000
    6.2139  -13.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389  -13.4156    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.4514  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889  -13.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -13.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -14.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639  -11.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889  -11.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514  -11.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639  -10.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -11.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889  -11.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -11.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764  -11.2724    0.0000 O   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
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000803

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
IEFQLTYCECVOLL-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O5Se

> <MOLECULAR_WEIGHT>
311.19

> <EXACT_MASS>
312.02244346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.807599856119968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-4.479369053909917

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3052817549436457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2795309728526858

> <JCHEM_PKA_STRONGEST_BASIC>
9.311961384740945

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
66.28380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
