5287547
  Mrv0541 02231215582D          

 10 11  0  0  0  0            999 V2000
    3.8597    0.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02113

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)

> <INCHI_KEY>
SYMHUEFSSMBHJA-UHFFFAOYSA-N

> <FORMULA>
C6H6N4

> <MOLECULAR_WEIGHT>
134.1386

> <EXACT_MASS>
134.059246212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010158108531135412

> <JCHEM_AVERAGE_POLARIZABILITY>
12.976529867469896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-7H-purine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.20763163766666662

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835944871849055

> <JCHEM_PKA_STRONGEST_BASIC>
2.9294582313508886

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
37.79709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02113

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Methylpurine

$$$$