PGJ
  Mrv0541 02241214042D          

 31 34  0  0  0  0            999 V2000
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    0.0448   -1.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -2.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    3.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0308   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -0.5963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
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 12 13  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08395

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCN1OC(=O)C(=C1C1=CC=NC(OC2=CC=CC=C2O)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3

> <INCHI_KEY>
ZSOXFJURLPCSOO-UHFFFAOYSA-N

> <FORMULA>
C22H18FN3O5

> <MOLECULAR_WEIGHT>
423.3938

> <EXACT_MASS>
423.123048906

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0576119401895693

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39036598730438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.7309007320000003

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21371623036527

> <JCHEM_PKA_STRONGEST_BASIC>
0.11801728308569713

> <JCHEM_POLAR_SURFACE_AREA>
94.01000000000002

> <JCHEM_REFRACTIVITY>
109.3868

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE

$$$$