104994
  -OEChem-10051723563D

 17 19  0     0  0  0  0  0  0999 V2000
    1.3318   -0.6845    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.5408    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.5327   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.9065   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.3907   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.5432    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    0.5570    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -1.8730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.8834   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    0.9260   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.5375    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.4378   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    1.4946   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C=NC2=C1N=CN1C=CN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)

> <INCHI_KEY>
OGVOXGPIHFKUGM-UHFFFAOYSA-N

> <FORMULA>
C7H5N5

> <MOLECULAR_WEIGHT>
159.1481

> <EXACT_MASS>
159.054495185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014093087122735782

> <JCHEM_AVERAGE_POLARIZABILITY>
15.086576751839214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-imidazo[2,1-f]purine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.7850844733333332

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208505082393629

> <JCHEM_PKA_STRONGEST_BASIC>
4.684484695892633

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
42.99549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$