215436
  -OEChem-10051720323D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.7596   -0.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    1.9929   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.2851    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.5168    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1012   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.7191    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.2745   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.7572   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.1384    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.4048   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.4878    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.6131    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.2045    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    2.2575    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.6472   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    2.6465    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.3676   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.3809    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.3805   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.1098    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.1092   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.1969    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -1.2551   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.2543    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$