Mrv0541 05041403162D          

 12 14  0  0  0  0            999 V2000
   -0.5344    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    2.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01952

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01952

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,N6-Ethenoadenine

$$$$