PU6
  Mrv0541 02241214052D          

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    0.1768    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1044    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08436

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
JCDXXNIRWRRGBX-UHFFFAOYSA-N

> <FORMULA>
C17H19N5O2

> <MOLECULAR_WEIGHT>
325.3651

> <EXACT_MASS>
325.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0047742330390161515

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01945987173683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2H-1,3-benzodioxol-5-yl)methyl]-9-butyl-9H-purin-6-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5972003683333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560640651321563

> <JCHEM_PKA_STRONGEST_BASIC>
3.707857614116325

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
90.29910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

$$$$