6DE
  Mrv0541 02231217122D          

 19 20  0  0  0  0            999 V2000
    0.6827    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.6088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -2.2024    0.0000 C   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  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03807

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

> <INCHI_KEY>
XQCKNCFQOJFQFK-UHFFFAOYSA-N

> <FORMULA>
C14H15ClN2O2

> <MOLECULAR_WEIGHT>
278.734

> <EXACT_MASS>
278.082205441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.140323864845767e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22091774255502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.354325409333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9106452195569597

> <JCHEM_POLAR_SURFACE_AREA>
44.12

> <JCHEM_REFRACTIVITY>
75.73960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03807

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$