1503946
  -OEChem-10051721103D

 22 23  0     0  0  0  0  0  0999 V2000
    3.9784    1.2094    0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.8455   -0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -0.8631    0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    1.0335   -0.3635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -0.8214    0.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.2843    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.6818   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -1.1875   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.0237    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    0.3197   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.4814    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.0846   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.3191   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.7712   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.4547   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -1.6091    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.5891   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -1.3147   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.3348    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    2.1676    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.8274   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -1.5821    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$