MBP
  Mrv0541 02231217062D          

 17 18  0  0  0  0            999 V2000
    1.7320    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03663

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

> <INCHI_KEY>
BEXUQVHWMLPYKY-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O2

> <MOLECULAR_WEIGHT>
235.2425

> <EXACT_MASS>
235.106924685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005097234329202074

> <JCHEM_AVERAGE_POLARIZABILITY>
23.530473126068944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9987754819999999

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.760194799479333

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185938417833828

> <JCHEM_PKA_STRONGEST_BASIC>
4.069085070353633

> <JCHEM_POLAR_SURFACE_AREA>
106.78

> <JCHEM_REFRACTIVITY>
63.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03663

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

$$$$