GZ2
  Mrv0541 02241213422D          

 13 14  0  0  0  0            999 V2000
   -0.5423    2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07865

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCCC(NC2=NN=NN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)

> <INCHI_KEY>
REZXFQGPXQJVJG-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O

> <MOLECULAR_WEIGHT>
179.1793

> <EXACT_MASS>
179.080709935

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962186913183426

> <JCHEM_AVERAGE_POLARIZABILITY>
17.151384733996682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1H-1,2,3,4-tetrazol-5-yl)amino]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.033605121666666585

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.035380189439795

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5792968613379115

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6370609296783143

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
51.111399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one

$$$$