Mrv1533005221515082D          

 12 11  0  0  0  0            999 V2000
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  CHG  2   9  -1  11  -1
M  END
> <DATABASE_ID>
M2MDB006306

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2

> <INCHI_KEY>
HLKXYZVTANABHZ-UHFFFAOYSA-L

> <FORMULA>
C5H6N2O5

> <MOLECULAR_WEIGHT>
174.113

> <EXACT_MASS>
174.028768461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.864910877932001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(C-hydroxycarbonimidoyl)amino]butanedioate

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-2.449758469913275

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6198973612389693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.234822418220652

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000066501

> <JCHEM_POLAR_SURFACE_AREA>
136.37

> <JCHEM_REFRACTIVITY>
67.264

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(C-hydroxycarbonimidoylamino)butanedioate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24189

> <GENERIC_NAME>
N-carbamoyl-L-aspartate

$$$$