45070
  -OEChem-01022019433D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0652   -0.7215   -0.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    1.7317   -0.4322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.9233    0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.7656    0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.6975    0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.7921   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    0.4908   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.4721    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.9281    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -1.8661   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -0.7086    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -0.1015    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    2.4486   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.2960    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.1257   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.6760   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.0583   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -1.8099    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.7985   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.5481    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.5403    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -1.2161    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -0.3615    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    0.9196   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.5166   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.9437    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230    0.1792    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -1.5782    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BEPGTHDUUROBHM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$