6CP
  Mrv0541 02241213162D          

 25 28  0  0  0  0            999 V2000
    0.1175    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.3596    0.0000 Cl  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
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 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>
DB07203

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)

> <INCHI_KEY>
OUEGMEMDEAOAEG-UHFFFAOYSA-N

> <FORMULA>
C18H20ClN5O

> <MOLECULAR_WEIGHT>
357.837

> <EXACT_MASS>
357.135637994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013080443498897083

> <JCHEM_AVERAGE_POLARIZABILITY>
38.054636851077355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.934824199666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.106197797060963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877386088508615

> <JCHEM_PKA_STRONGEST_BASIC>
2.3240693134256256

> <JCHEM_POLAR_SURFACE_AREA>
75.72

> <JCHEM_REFRACTIVITY>
98.96430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE

$$$$