Mrv1652305271900142D          

  9  8  0  0  0  0            999 V2000
   14.8200  -19.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325  -17.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325  -19.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8200  -16.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9951  -19.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8200  -18.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0574  -19.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325  -16.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9951  -16.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028413

> <DATABASE_NAME>
foodb

> <SMILES>
NCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
YMAWOPBAYDPSLA-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.008808377400777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)acetic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-4.517595069268154

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.324273544852911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.520069043804431

> <JCHEM_PKA_STRONGEST_BASIC>
8.139868083148611

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
28.806900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Gly-Gly

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028413

> <GENERIC_NAME>
Glycyl-glycine

$$$$