Mrv1652309121709242D          

 13 12  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04167

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
KSMRODHGGIIXDV-YFKPBYRVSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.1812

> <EXACT_MASS>
188.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.82224388897657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-carbamoyl-2-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.9199580303333328

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.381439356540206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75633472581357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3808132816834053

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
42.553700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04167

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aceglutamide

> <SYNONYMS>
Aceglutamide; N-acetyl-L-glutamine

> <INTERNATIONAL_BRANDS>
Glumal

$$$$