
  Mrv0541 02231220382D          

 14 13  0  0  0  0            999 V2000
   17.3500   -6.2242    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   19.4934   -4.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7789   -2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211   -8.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -7.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -7.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0645   -4.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0645   -4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6357   -6.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6357   -7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7789   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211   -7.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000666

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
ZNWYDQPOUQRDLY-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4Se

> <MOLECULAR_WEIGHT>
269.16

> <EXACT_MASS>
270.011878774

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.049926594881462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid

> <ALOGPS_LOGP>
-3.99

> <JCHEM_LOGP>
-7.430536159693446

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.9009368083323284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1989938422458568

> <JCHEM_PKA_STRONGEST_BASIC>
9.535051728649085

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
56.89030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocystathionine

> <JCHEM_VEBER_RULE>
0

$$$$
