Mrv1652309042000182D          

 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 O   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>
YMDB00066

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
RFMMMVDNIPUKGG-YFKPBYRVSA-N

> <FORMULA>
C7H11NO5

> <MOLECULAR_WEIGHT>
189.1659

> <EXACT_MASS>
189.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.440299050547086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamidopentanedioic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1130154166666664

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.288470351468538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432014588807448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.800828671223234

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
40.731500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00066

> <GENERIC_NAME>
N-acetyl-L-glutamic acid

> <SYNONYMS>
(S)-2-(acetylamino)pentanedioate; 2-acetamido-L-Glutaraldehydate; 2-acetamido-L-Glutaraldehydic acid; Ac-Glu-OH; acetyl-glutamate; Acetyl-L-glutamate; Acetyl-L-glutamic acid; acetylglutamate; acetylglutamic acid; DL-Acetylglutamate; DL-Acetylglutamic acid; L-Glutamic acid, N-acetyl-; N-Ac-Glu-OH; N-acetyl L-glutamate; N-acetyl L-glutamic acid; N-Acetyl-DL-glutamate; N-Acetyl-DL-glutamic acid; N-acetyl-Glutamate; N-acetyl-Glutamic acid; N-Acetyl-L-glutamate; N-Acetyl-L-glutamic acid; N-Acetyl-L-glutamic acid-gamma-semialdehyde; N-Acetylglutamate; N-Acetylglutamic acid; N-Acetylglutamic gamma-semialdehyde; NAG

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