183
  Mrv0541 02241213032D          

 28 30  0  0  0  0            999 V2000
   -6.3085   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.2217    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 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06873

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)

> <INCHI_KEY>
CSXNPJKDZKLDET-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O5

> <MOLECULAR_WEIGHT>
382.4098

> <EXACT_MASS>
382.152871824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011239077363625687

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11431808009593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2821334663333337

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11912887860025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94878382656068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
103.14020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06873

> <DRUG_GROUPS>
experimental

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

$$$$