Mrv0541 02231219432D          

 10  9  0  0  1  0            999 V2000
   26.8621  -12.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -11.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -15.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -12.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -15.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -12.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4332  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -13.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -12.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -14.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02174

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
ZDXPYRJPNDTMRX-GSVOUGTGSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004836621149171272

> <JCHEM_AVERAGE_POLARIZABILITY>
13.589490382414553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133405103188

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24489083303041

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.14714261629068

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619392574

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.109899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02174

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glutamine

> <SYNONYMS>
(2R)-2-amino-4-carbamoylbutanoic acid; (2R)-2,5-diamino-5-oxopentanoic acid; (R)-2,5-diamino-5-oxopentanoic acid; D-2-Aminoglutaramic acid; D-Glutamin; D-Glutaminsäure-5-amid

$$$$