PDZ
  Mrv0541 02241214032D          

 23 25  0  0  0  0            999 V2000
    1.7930    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.0095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.0095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08379

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(CC2=NNC(=O)C=C2)C=CC(Cl)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

> <INCHI_KEY>
NOVPOXGMADEKPP-UHFFFAOYSA-N

> <FORMULA>
C17H12ClFN2O2

> <MOLECULAR_WEIGHT>
330.741

> <EXACT_MASS>
330.05713355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004103150411946184

> <JCHEM_AVERAGE_POLARIZABILITY>
31.182826165604133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.784475998999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.386703891611889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.373575779595828

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
86.42129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one

$$$$