PU7
  Mrv0541 02231216092D          

 25 27  0  0  0  0            999 V2000
    0.6276    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
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 19 20  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02359

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

> <INCHI_KEY>
PPFZLLAIQRZNJE-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O2

> <MOLECULAR_WEIGHT>
341.4075

> <EXACT_MASS>
341.185175005

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004765838672883946

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0341666516098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.658624369333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.55787267981437

> <JCHEM_PKA_STRONGEST_BASIC>
3.706345909753205

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
97.45859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02359

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine

$$$$