PU2
  Mrv0541 02231216412D          

 22 24  0  0  0  0            999 V2000
    0.5824    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    0.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -1.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -2.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    0.1716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03093

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

> <INCHI_KEY>
MWHAHELTVGJGFJ-UHFFFAOYSA-N

> <FORMULA>
C14H14FN5O2

> <MOLECULAR_WEIGHT>
303.2917

> <EXACT_MASS>
303.113152922

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004919812800573777

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13192555736737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.6895528859999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.300348855660555

> <JCHEM_PKA_STRONGEST_BASIC>
1.933709878018931

> <JCHEM_POLAR_SURFACE_AREA>
98.94

> <JCHEM_REFRACTIVITY>
81.1721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03093

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

$$$$