LZ8
  Mrv0541 02241213532D          

 24 26  0  0  0  0            999 V2000
   16.8125    7.5662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    6.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5270    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5270    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    4.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7655    2.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5105    1.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4306    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6460    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0329    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6352    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8505    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2921    3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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  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  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08137

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)

> <INCHI_KEY>
ZMWYSLJBNJUCRK-UHFFFAOYSA-N

> <FORMULA>
C17H13FN4O2

> <MOLECULAR_WEIGHT>
324.3091

> <EXACT_MASS>
324.102253885

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004754145232178882

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43713114496982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.989751681333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.113917835838437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32085426049417

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3191316618631498

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
90.65680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide

$$$$