PFD
  Mrv0541 02241214032D          

 29 31  0  0  0  0            999 V2000
   -0.1299    4.9685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -2.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08388

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCC1(OC2=CC=C(OC3=CC=C(F)C=C3)C=C2)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

> <INCHI_KEY>
XRSYNYGEEYTXJV-UHFFFAOYSA-N

> <FORMULA>
C20H19FN2O6

> <MOLECULAR_WEIGHT>
402.3731

> <EXACT_MASS>
402.122714555

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7214103146232139

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47624027892006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.436689304333332

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.233358656823722

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589301778057467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5273362925502956

> <JCHEM_POLAR_SURFACE_AREA>
102.96000000000001

> <JCHEM_REFRACTIVITY>
98.65229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

$$$$