ZIP
  Mrv0541 02241214182D          

 15 16  0  0  0  0            999 V2000
    0.2245   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08768

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCNC1=C2N=CNC2=NC=N1

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

> <INCHI_KEY>
InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09617927140926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1319374409999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
203.2437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.703324302184473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867982460804072

> <JCHEM_PKA_STRONGEST_BASIC>
5.0589965103549535

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
61.21089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(6)-dimethylallyladenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE

$$$$