N20
  Mrv0541 02241213572D          

 25 28  0  0  0  0            999 V2000
   -0.0876    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    4.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    0.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    0.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    1.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08233

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)

> <INCHI_KEY>
RFSDQDHHBKYQOD-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012138323512908458

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76511447232745

> <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}phenol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.069671702333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.254294558302696

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.929666156515506

> <JCHEM_PKA_STRONGEST_BASIC>
2.8633132223142117

> <JCHEM_POLAR_SURFACE_AREA>
95.95

> <JCHEM_REFRACTIVITY>
94.52020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE

$$$$