11217901
  -OEChem-09151813003D

 26 27  0     0  0  0  0  0  0999 V2000
    0.7470    2.4276   -0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -0.3985    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    0.0874   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -0.0392    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.0439    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.9888    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    1.3645   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.1986   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    1.0010    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.2912    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.4124   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -2.1964    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.3194   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    0.8803    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.2798    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -2.0008    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.0158   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.8955    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    0.3342    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.3802   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -3.1164    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -2.1149    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -2.3060   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -2.2250   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.6875    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -1.2639   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NETTXQJYJRFTFS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CN(C(=O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3

> <INCHI_KEY>
NETTXQJYJRFTFS-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.225

> <EXACT_MASS>
201.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.295401419199713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxyphenyl)-5-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.8382923656666663

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.297588185569012

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2202280149663123

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
58.9825

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxyphenyl)-5-methylpyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$