LIE
  Mrv0541 02241213512D          

 29 32  0  0  0  0            999 V2000
    1.7302    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    1.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    1.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.9410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.9410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08097

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(NC2=CC=CC=C2F)=NC2=CN=C(OC3=C(F)C=CC=C3F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)

> <INCHI_KEY>
OGWSGDLIXOEZJG-UHFFFAOYSA-N

> <FORMULA>
C20H16F3N5O

> <MOLECULAR_WEIGHT>
399.3691

> <EXACT_MASS>
399.130694774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.812106773035653e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1074012647657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.431869533333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75474581224343

> <JCHEM_PKA_STRONGEST_BASIC>
0.3137696905053806

> <JCHEM_POLAR_SURFACE_AREA>
64.86

> <JCHEM_REFRACTIVITY>
100.445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

$$$$