Mrv1909 02192017322D          

 10  9  0  0  0  0            999 V2000
    0.4920    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9354   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  7  4  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03091

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
AEFLONBTGZFSGQ-VKHMYHEASA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03146734369333304

> <JCHEM_AVERAGE_POLARIZABILITY>
13.895394227063699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-4.003574903751504

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.941973935379139

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.059254389106297

> <JCHEM_PKA_STRONGEST_BASIC>
8.456847594808744

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03091

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isoglutamine

> <SYNONYMS>
Glutamic acid alpha-amide; L-alpha-Glutamine; L-Glutamic acid alpha-amide; L-Isoglutamine

$$$$