11988811
  -OEChem-08022217063D

 26 27  0     0  0  0  0  0  0999 V2000
    3.9135   -1.9641   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    2.5357   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    0.2692    0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -0.1140    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.3889    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.6845    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.6155   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    0.9735    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.9344   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4043    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.3969   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.8045    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -1.7658   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.4354    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.8497    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -1.7014    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    1.2150    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    2.9623   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -2.2230    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.9795    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -2.1290   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    1.7932    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -2.7637   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    1.1437    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324   -1.1374    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -1.2526   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$