2A6
  Mrv0541 02241213062D          

 24 27  0  0  0  0            999 V2000
    0.6470    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6470    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    0.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  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
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06948

> <DATABASE_NAME>
drugbank

> <SMILES>
C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

> <INCHI_KEY>
XWWRLKIBRPJQJX-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O

> <MOLECULAR_WEIGHT>
323.3922

> <EXACT_MASS>
323.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012971981629303776

> <JCHEM_AVERAGE_POLARIZABILITY>
35.964478919101225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.330779523333334

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562063663176389

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.879105513760747

> <JCHEM_PKA_STRONGEST_BASIC>
2.4270127641164594

> <JCHEM_POLAR_SURFACE_AREA>
75.72

> <JCHEM_REFRACTIVITY>
94.15950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE

$$$$