Mrv1909 08022221062D          

 15 16  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03538

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=CN(C(=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c14-9-10-6-7-12(15)13(8-10)11-4-2-1-3-5-11/h1-8,14H,9H2

> <INCHI_KEY>
YLTGBKWRQSGNOI-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.225

> <EXACT_MASS>
201.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05164851746784662

> <JCHEM_AVERAGE_POLARIZABILITY>
21.234791978931188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1-phenyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.8610865306666664

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.069309619324292

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2768927733723507

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
58.776300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-1-phenylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03538

> <NAME>
5-Hydroxy pirfenidone

$$$$