Mrv1652305271900222D          

 12 11  0  0  0  0            999 V2000
10000.3567 9999.5885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6428 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9285 9999.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2140 9999.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.928510000.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.356710000.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.072310000.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.785810000.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.072310001.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0723 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7858 9999.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0723 9998.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  6  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022260

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
OTCCIMWXFLJLIA-BYPYZUCNSA-N

> <FORMULA>
C6H9NO5

> <MOLECULAR_WEIGHT>
175.1394

> <EXACT_MASS>
175.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.285189586226192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.4016766216666667

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.3336803807969115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4130365160445932

> <JCHEM_PKA_STRONGEST_BASIC>
-1.988558845428103

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
35.9765

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022260

> <GENERIC_NAME>
N-Acetyl-L-aspartic acid

$$$$