190
  -OEChem-10051719093D

 15 16  0     0  0  0  0  0  0999 V2000
   -1.1990   -1.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.8594   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.5421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.7241    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -2.4103   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -1.0864   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    2.4831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -2.0528    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.8082    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  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
GFFGJBXGBJISGV-UHFFFAOYSA-N

> <FORMULA>
C5H5N5

> <MOLECULAR_WEIGHT>
135.1267

> <EXACT_MASS>
135.054495185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003668342970086882

> <JCHEM_AVERAGE_POLARIZABILITY>
12.291219062634639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purin-6-amine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5734702306666666

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.293436398909257

> <JCHEM_PKA_STRONGEST_BASIC>
3.6642393509726103

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
38.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$