Mrv1909 02092022422D          

 20 21  0  0  0  0            999 V2000
    1.0716    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 16  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  4  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  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>
SPJAGILXQBHHSZ-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O4

> <MOLECULAR_WEIGHT>
276.2878

> <EXACT_MASS>
276.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011239005882186953

> <JCHEM_AVERAGE_POLARIZABILITY>
28.248291292835603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119128878618993

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948786592839104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
72.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Benzylacyclouridine

> <SYNONYMS>
5-Bacu; 5-benzyl-1-(2-hydroxyethoxymethyl)uracil

$$$$