PU5
  Mrv0541 02231217122D          

 23 25  0  0  0  0            999 V2000
    1.4813    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -0.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -2.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.3251    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 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  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>
DB03809

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BWLWUGBHOXIUBP-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>
0.0047736009308185

> <JCHEM_AVERAGE_POLARIZABILITY>
34.488126519116165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560569541220673

> <JCHEM_PKA_STRONGEST_BASIC>
3.7077788742801294

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03809

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine

$$$$