DEE
  Mrv0541 02231217342D          

 12 12  0  0  0  0            999 V2000
    0.9929   -0.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.3575    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04271

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

> <INCHI_KEY>
BCKARVLFIJPHQU-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00752455691332911

> <JCHEM_AVERAGE_POLARIZABILITY>
17.796076987657003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9686462186666676

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.114213348367008

> <JCHEM_PKA_STRONGEST_BASIC>
3.0184495785652854

> <JCHEM_POLAR_SURFACE_AREA>
54.980000000000004

> <JCHEM_REFRACTIVITY>
46.26049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04271

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$