333
  Mrv0541 02241213082D          

 28 32  0  0  0  0            999 V2000
   -2.5259   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099   -3.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -4.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -4.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -3.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -1.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  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>
DB07008

> <DATABASE_NAME>
drugbank

> <SMILES>
C1OC2=C(O1)C=C(OC1=CC=NC(OC3=CC=C(C=C3)N3C=CN=C3)=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

> <INCHI_KEY>
XPXGYINSBORUMM-UHFFFAOYSA-N

> <FORMULA>
C20H14N4O4

> <MOLECULAR_WEIGHT>
374.3496

> <EXACT_MASS>
374.101504956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10202915820992578

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27323915059759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.709951333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.055455357992716

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
109.1787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

$$$$