207
  Mrv0541 02231216192D          

 18 20  0  0  0  0            999 V2000
    1.3330   -1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -2.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.4696    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>
DB02603

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)

> <INCHI_KEY>
VPUIDVRYMVIXGO-UHFFFAOYSA-N

> <FORMULA>
C13H18N4O

> <MOLECULAR_WEIGHT>
246.3082

> <EXACT_MASS>
246.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.19264833632543843

> <JCHEM_AVERAGE_POLARIZABILITY>
27.30201297897898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3584326806666667

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.229639169764033

> <JCHEM_PKA_STRONGEST_BASIC>
5.447092745491631

> <JCHEM_POLAR_SURFACE_AREA>
76.82000000000001

> <JCHEM_REFRACTIVITY>
70.3472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02603

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-6-Cyclohex-3-Enylmethyloxypurine

$$$$