Mrv1652306222023392D          

 16 18  0  0  0  0            999 V2000
    2.9398    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    4.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005023

> <DATABASE_NAME>
CDB

> <SMILES>
C(NC1=C2N=CN=C2NC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

> <INCHI_KEY>
QANMHLXAZMSUEX-UHFFFAOYSA-N

> <FORMULA>
C10H9N5O

> <MOLECULAR_WEIGHT>
215.2114

> <EXACT_MASS>
215.080709935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.33391348293481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(furan-2-yl)methyl]-7H-purin-6-amine

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.512953612

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85325064896594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20301653853804

> <JCHEM_PKA_STRONGEST_BASIC>
3.402466243577528

> <JCHEM_POLAR_SURFACE_AREA>
79.63

> <JCHEM_REFRACTIVITY>
60.71640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6 furfurylaminopurine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005023

> <GENERIC_NAME>
Kinetin

$$$$