Mrv0541 02241216342D          

 17 19  0  0  0  0            999 V2000
    2.8189    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.7125    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB018775

> <DATABASE_NAME>
foodb

> <SMILES>
C(NC1=C2N=CNC2=NC=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

> <INCHI_KEY>
NWBJYWHLCVSVIJ-UHFFFAOYSA-N

> <FORMULA>
C12H11N5

> <MOLECULAR_WEIGHT>
225.2492

> <EXACT_MASS>
225.101445377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61969310088466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-9H-purin-6-amine

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.4951644686666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.28321024022187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867655926014256

> <JCHEM_PKA_STRONGEST_BASIC>
5.055377673202723

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
66.70530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyladenine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018775

> <GENERIC_NAME>
Cytokinin B

$$$$