Mrv1652305271900292D          

 16 15  0  0  0  0            999 V2000
    0.8038   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022336

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
HXATVKDSYDWTCX-UHFFFAOYSA-N

> <FORMULA>
C10H17NO5

> <MOLECULAR_WEIGHT>
231.2457

> <EXACT_MASS>
231.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95717419473226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(carboxymethyl)carbamoyl]heptanoic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.27450845300000015

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.610363187515521

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.908118133192924

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6781966408589781

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
54.7445

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(carboxymethylcarbamoyl)heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022336

> <GENERIC_NAME>
Suberylglycine

$$$$