SCF
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -1.8063    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3072   -0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3072   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -3.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5506    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.7446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 23  1  0  0  0  0
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 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08534

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC=C1C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2

> <INCHI_KEY>
ZAIYYXVHGBMLEC-UHFFFAOYSA-N

> <FORMULA>
C18H14FN5

> <MOLECULAR_WEIGHT>
319.3357

> <EXACT_MASS>
319.123323678

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01037678565662725

> <JCHEM_AVERAGE_POLARIZABILITY>
33.149645848628786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.897620071333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.020607667412511

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
100.65700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$