PU4
  Mrv0541 02231217152D          

 23 25  0  0  0  0            999 V2000
    1.3877    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -0.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03899

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=CC=C(OC)C=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
NVYATAJRTRFKSW-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O

> <MOLECULAR_WEIGHT>
311.3815

> <EXACT_MASS>
311.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004775099461755569

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56101161080451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560833527775557

> <JCHEM_PKA_STRONGEST_BASIC>
3.707992140004914

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03899

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

$$$$