N41
  Mrv0541 02241213572D          

 27 30  0  0  0  0            999 V2000
    1.0930    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    4.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    4.9731    0.0000 O   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  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  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
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  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
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08241

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

> <INCHI_KEY>
RUUOIINPNMNPIU-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O2

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.180423978

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011022203977735073

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02917792937966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.223877318333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908770547828407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951804431589807

> <JCHEM_PKA_STRONGEST_BASIC>
2.5006171933814545

> <JCHEM_POLAR_SURFACE_AREA>
118.81

> <JCHEM_REFRACTIVITY>
101.6177

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE

$$$$