Mrv1533005141519122D          

 15 14  0  0  0  0            999 V2000
   -5.9821   -0.6696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2676   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -0.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -1.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.4946    0.0000 O   0  0  0  0  0  0  0  0  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
  5  6  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
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 14  2  0  0  0  0
  2 12  2  0  0  0  0
  1  2  1  0  0  0  0
 11 15  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
M2MDB006309

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCC(=O)NCCCC=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1

> <INCHI_KEY>
JZNLEPLZUABCSQ-UHFFFAOYSA-M

> <FORMULA>
C9H15N2O4

> <MOLECULAR_WEIGHT>
215.23

> <EXACT_MASS>
215.103730551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77866175680909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(4-oxobutyl)carbamoyl]butanoate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-3.931924271778856

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.668380627906554

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2984115008419175

> <JCHEM_PKA_STRONGEST_BASIC>
9.112089893727669

> <JCHEM_POLAR_SURFACE_AREA>
112.32

> <JCHEM_REFRACTIVITY>
63.457300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(4-oxobutyl)carbamoyl]butanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24192

> <GENERIC_NAME>
4-(γ-glutamylamino)butanal

$$$$