RF2
  Mrv0541 02241214072D          

 18 20  0  0  0  0            999 V2000
   -0.1531    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    3.7099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08470

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=NN=C(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)

> <INCHI_KEY>
KMGPJKOKSYGMJD-UHFFFAOYSA-N

> <FORMULA>
C14H10FN3

> <MOLECULAR_WEIGHT>
239.2477

> <EXACT_MASS>
239.08587554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032953819203962956

> <JCHEM_AVERAGE_POLARIZABILITY>
24.691290784122117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.086566567666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478309634953758

> <JCHEM_PKA_STRONGEST_BASIC>
2.2516059716711343

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
89.64860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

$$$$