N69
  Mrv0541 02241213582D          

 21 23  0  0  0  0            999 V2000
    2.0302    2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    1.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.5935    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  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08247

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)

> <INCHI_KEY>
JABXNQUXGJTKRO-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O

> <MOLECULAR_WEIGHT>
289.376

> <EXACT_MASS>
289.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002677050233715547

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98938122546307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.4709721506666664

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.062769699688264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.330219716604596

> <JCHEM_PKA_STRONGEST_BASIC>
4.64754926386622

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
82.3956

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE

$$$$