Mrv0541 02241203472D          

 13 12  0  0  0  0            999 V2000
    9.9866   -9.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5590  -10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -9.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2732   -9.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300  -10.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011  -10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9877  -10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7022   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155   -9.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010  -10.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9880  -10.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167  -10.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7022   -8.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012150

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)NCCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)

> <INCHI_KEY>
NGCXIFFZXAZRAF-UHFFFAOYSA-N

> <FORMULA>
C8H13NO4

> <MOLECULAR_WEIGHT>
187.1931

> <EXACT_MASS>
187.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.87762192597643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetamido-2-oxohexanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.06916667999999984

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.646799646699883

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3607201177746995

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6273645788167744

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
44.8486

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetamido-2-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012150

> <GENERIC_NAME>
2-Keto-6-acetamidocaproate

$$$$