Mrv1652305271900222D          

 21 20  0  0  0  0            999 V2000
   24.6226  -16.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4805  -17.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7661  -18.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936  -20.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4805  -15.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -18.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0515  -15.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9082  -16.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3371  -17.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936  -17.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0515  -17.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0515  -16.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9082  -17.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6226  -17.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9082  -18.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7661  -16.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7661  -17.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936  -19.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7661  -15.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1936  -16.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -16.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022406

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)

> <INCHI_KEY>
OPVPGKGADVGKTG-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O8

> <MOLECULAR_WEIGHT>
304.2533

> <EXACT_MASS>
304.090665498

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.003793809099463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-carboxy-2-acetamidopropanamido)pentanedioic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-2.291346324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.724444616747219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1274533847684935

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9551503529465353

> <JCHEM_POLAR_SURFACE_AREA>
170.1

> <JCHEM_REFRACTIVITY>
64.06430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-carboxy-2-acetamidopropanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022406

> <GENERIC_NAME>
N-Acetylaspartylglutamic acid

$$$$