55E
  Mrv0541 02241213142D          

 21 23  0  0  0  0            999 V2000
   -0.3572   -2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 15  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12  5  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07151

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1O)C1=NC(=O)N=C(C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3

> <INCHI_KEY>
AZXKZZMGLACNIJ-UHFFFAOYSA-N

> <FORMULA>
C17H14N2O2

> <MOLECULAR_WEIGHT>
278.3053

> <EXACT_MASS>
278.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01030284940138312

> <JCHEM_AVERAGE_POLARIZABILITY>
30.110222024796304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methylphenyl)-6-phenyl-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1822926843333343

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.7639917557651

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990110320212839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.119600611876348

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
80.70090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one

$$$$