PU3
  Mrv0541 02231216262D          

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   -0.0696    2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9571    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7554   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0250    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7395    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7395   -1.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    0.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8346   -3.6603    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  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02754

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

> <INCHI_KEY>
TUOSCZDRWRYPRS-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O3

> <MOLECULAR_WEIGHT>
371.4335

> <EXACT_MASS>
371.195739691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004773216589170124

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28977279942791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5009531036666672

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560461517754348

> <JCHEM_PKA_STRONGEST_BASIC>
3.7077151780317545

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
103.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02754

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine

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