DD1
  Mrv0541 02241213332D          

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   -1.9245    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4955   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -2.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -3.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -3.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4955   -2.5792    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  7  1  0  0  0  0
  3  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 28  1  0  0  0  0
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 18 25  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07642

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=CC=CC(OCC3CCN(CC4=CC=CC=C4F)CC3)=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)

> <INCHI_KEY>
GYKIQIOWVKCVBP-UHFFFAOYSA-N

> <FORMULA>
C21H24FN5O

> <MOLECULAR_WEIGHT>
381.4466

> <EXACT_MASS>
381.19648862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7651801592882985

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07768115000191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2373648459999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292880199816

> <JCHEM_PKA_STRONGEST_BASIC>
8.240616380225953

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
110.02210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

$$$$