LZ9
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   16.6675    7.5235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3820    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3820    5.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    4.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    4.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6205    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3656    1.7165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5406    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5010    2.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8879    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594    1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033    2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4902    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    1.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1471    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5448    3.8179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    5.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    6.2860    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 26  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 25  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 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08138

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)

> <INCHI_KEY>
BDRDBXXWQDFXEC-UHFFFAOYSA-N

> <FORMULA>
C17H11F3N4O2

> <MOLECULAR_WEIGHT>
360.29

> <EXACT_MASS>
360.083410231

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0051590617966163444

> <JCHEM_AVERAGE_POLARIZABILITY>
31.056701129454503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.2751555539999995

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045514623776238

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.285187081577531

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3195824049513229

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
91.08960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

$$$$