CMG
  Mrv0541 02231216112D          

 18 20  0  0  0  0            999 V2000
    1.3260   -1.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -2.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -1.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -2.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02407

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

> <INCHI_KEY>
MWGXGTJJAOZBNW-UHFFFAOYSA-N

> <FORMULA>
C12H17N5O

> <MOLECULAR_WEIGHT>
247.2963

> <EXACT_MASS>
247.143310191

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004759273188137195

> <JCHEM_AVERAGE_POLARIZABILITY>
26.69348991676305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.104385294666667

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.018241700749474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.984413968096327

> <JCHEM_PKA_STRONGEST_BASIC>
4.758563924029351

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
68.7535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02407

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-O-Cyclohexylmethyl Guanine

$$$$