Mrv0541 02231218512D          

 13 13  0  0  0  0            999 V2000
    8.4871   -7.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -7.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -6.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562   -7.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562   -6.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1982   -6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914   -5.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9161   -6.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6271   -6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559   -6.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516   -7.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  3  7  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022355

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)

> <INCHI_KEY>
JGSUNMCABQUBOY-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.556325354934724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-4-(pyridin-3-yl)butanoic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.5828774301236572

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.35802792230702

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.362515469149831

> <JCHEM_PKA_STRONGEST_BASIC>
4.003919475426097

> <JCHEM_POLAR_SURFACE_AREA>
67.26

> <JCHEM_REFRACTIVITY>
45.1972

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-succinoylpyridine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022355

> <GENERIC_NAME>
3-Succinoylpyridine

$$$$