Mrv0541 02231219012D          

 13 13  0  0  0  0            999 V2000
   15.0200  -19.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325  -19.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200  -18.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951  -18.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7826  -19.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951  -19.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325  -17.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2574  -17.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0200  -17.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951  -17.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7826  -16.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951  -15.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9577  -16.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001267

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c10-9(13)4-3-8(12)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H2,10,13)

> <INCHI_KEY>
DJEKVKGYYASXCW-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.1879

> <EXACT_MASS>
178.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.929666614647104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-4-(pyridin-3-yl)butanamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6688589590000001

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.929170489904227

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.49503416821856

> <JCHEM_PKA_STRONGEST_BASIC>
3.8074172214639934

> <JCHEM_POLAR_SURFACE_AREA>
73.05

> <JCHEM_REFRACTIVITY>
47.019400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxo-4-(3-pyridyl)-butanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001267

> <GENERIC_NAME>
4-Oxo-4-(3-pyridyl)-butanamide

> <SYNONYMS>
4-(3-pyridyl)-4-oxobutyramide; 4-oxo-4-(3-pyridyl)-butanamide; POBAM

$$$$