Mrv1909 01032000432D          

 15 16  0  0  0  0            999 V2000
    1.2225    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08074

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCN1C=NC(N)=C2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

> <INCHI_KEY>
BEPGTHDUUROBHM-UHFFFAOYSA-N

> <FORMULA>
C10H13N5

> <MOLECULAR_WEIGHT>
203.2437

> <EXACT_MASS>
203.117095441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001429165956160029

> <JCHEM_AVERAGE_POLARIZABILITY>
21.800059856108124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

> <JCHEM_LOGP>
1.0539094253333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.219753601042022

> <JCHEM_PKA_STRONGEST_BASIC>
3.1650698969342614

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
60.6142

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-Methyl-2-buten-1-yl)-3H-purin-6-amine

$$$$