F13
  Mrv0541 02241213362D          

 21 23  0  0  0  0            999 V2000
   -1.6881    3.2229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -3.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -3.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -3.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07729

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC=C1)C(=O)NC1=CC=CC(=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

> <INCHI_KEY>
GAKOBKPDJJGRIL-UHFFFAOYSA-N

> <FORMULA>
C14H10FN5O

> <MOLECULAR_WEIGHT>
283.2605

> <EXACT_MASS>
283.086938172

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981147440882358

> <JCHEM_AVERAGE_POLARIZABILITY>
27.236210756751536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.4883926309999995

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.652222989862722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276192682390657

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9171417788592843

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
89.17010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

$$$$