Mrv1909 10202222542D          

 10 10  0  0  0  0            999 V2000
   -3.2152   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  1  1  0  0  0  0
  4  8  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04448

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

> <INCHI_KEY>
NIJZBWHOHNWJBX-UHFFFAOYSA-N

> <FORMULA>
C7H6F2O

> <MOLECULAR_WEIGHT>
144.1187

> <EXACT_MASS>
144.038671224

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.234868422750408e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
12.098721647633505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4-difluorophenyl)methanol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4912999213333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.488870088982537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0223682230790363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.3067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04448

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene

$$$$