Mrv1652305271900222D          

 13 12  0  0  0  0            999 V2000
10000.728110000.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.013610000.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.299310000.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585010000.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.870710000.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585010001.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7281 9999.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.4437 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1592 9999.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4437 9998.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.443710000.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159210000.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.443710001.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  1  0  0  0
  1 11  1  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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006029

> <DATABASE_NAME>
bmdb

> <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>
17.808996715530206

> <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>
109.49000000000001

> <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

> <BMDB_ID>
BMDB0006029

> <GENERIC_NAME>
N-Acetylglutamine

> <SYNONYMS>
Aceglutamid; Aceglutamide; Acetylglutamine; alpha-n-acetyl-l-glutamine; L-2-Acetamidoglutaramic acid; L-N2-acetyl-Glutamine; N-acetyl-l-glutamine; N2-Acetyl-L-glutamine; N2-acetylglutamine

$$$$