Mrv0541 02241203522D          

 16 18  0  0  0  0            999 V2000
   12.6378  -10.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6378   -9.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9231   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9231  -10.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370   -9.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -9.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370  -10.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6378  -11.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523  -12.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523  -12.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849  -13.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399  -14.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7648  -14.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0198  -13.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11336

> <DATABASE_NAME>
drugbank

> <SMILES>
C(NC1=NC=NC2=C1NC=N2)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_NEUTRAL_MICROSPECIES_CHARGE>
0.001744924341247449

> <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>
0.96

> <JCHEM_LOGP>
0.512953612

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85325064896594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203016543304685

> <JCHEM_PKA_STRONGEST_BASIC>
3.4315807550081607

> <JCHEM_POLAR_SURFACE_AREA>
79.63

> <JCHEM_REFRACTIVITY>
60.71640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11336

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Kinetin

> <PRODUCTS>
ObagiGentle Rejuvenati Gentle Rejuvenation

$$$$