PQA
  Mrv0541 02241214052D          

 28 31  0  0  0  0            999 V2000
   -1.9872    0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -1.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    0.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    1.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.2992    0.0000 C   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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  2  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
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08423

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2

> <INCHI_KEY>
QKZZJXRGCHXIAI-UHFFFAOYSA-N

> <FORMULA>
C21H21FN4O2

> <MOLECULAR_WEIGHT>
380.4154

> <EXACT_MASS>
380.164854141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998470029169414

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78175485875556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.057571274666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.81024769808933

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
105.7849

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE

$$$$