OLO
  Mrv0541 02231215582D          

 22 24  0  0  0  0            999 V2000
   -1.9629    1.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02116

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

> <INCHI_KEY>
GTVPOLSIJWJJNY-UHFFFAOYSA-N

> <FORMULA>
C15H18N6O

> <MOLECULAR_WEIGHT>
298.343

> <EXACT_MASS>
298.154209228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1597693320235406

> <JCHEM_AVERAGE_POLARIZABILITY>
32.851099669151274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.1803026716666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.902164743012392

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.832893520414567

> <JCHEM_PKA_STRONGEST_BASIC>
5.308444651721487

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
88.03410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02116

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Olomoucine

$$$$