BAU
  Mrv0541 02241213262D          

 20 21  0  0  0  0            999 V2000
   -4.4139   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  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  2  0  0  0  0
 15 20  1  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
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07437

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCN1C=C(CC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)

> <INCHI_KEY>
InChIKey=SPJAGILXQBHHSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.240570808849668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7153316146666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
276.2878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119128878618994

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948786592839104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
72.06440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE

$$$$