447936
  -OEChem-10051720213D

 22 23  0     0  0  0  0  0  0999 V2000
    1.6076   -0.7849    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.3857    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.9993    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    1.3022   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -0.7439   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.0835    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.7357    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -0.0626    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0175    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.5748   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.1999    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -2.9034   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    3.0308   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -0.0312    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.5400   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -0.0315   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    3.2601    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    1.9801    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9803   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -0.2115   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -1.7547   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YXTNRNJPEDJTNF-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
CN1C=NC2=C1[N+](C)=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1

> <INCHI_KEY>
YXTNRNJPEDJTNF-UHFFFAOYSA-O

> <FORMULA>
C7H10N5

> <MOLECULAR_WEIGHT>
164.1878

> <EXACT_MASS>
164.093620345

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000000004136498

> <JCHEM_AVERAGE_POLARIZABILITY>
16.82198746056672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-3,9-dimethyl-9H-purin-3-ium

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-4.832084729138412

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.457465198463126

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3255636821907024

> <JCHEM_POLAR_SURFACE_AREA>
60.61

> <JCHEM_REFRACTIVITY>
46.0915

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$