4DE
  Mrv0541 02231217422D          

 20 21  0  0  0  0            999 V2000
   -0.4243    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -3.8530    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  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04469

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3

> <INCHI_KEY>
ZDSXCFSUGVAQSB-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O3

> <MOLECULAR_WEIGHT>
274.315

> <EXACT_MASS>
274.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.398295925792513e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.229409049464724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.5926094673333338

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9730531995373548

> <JCHEM_POLAR_SURFACE_AREA>
53.349999999999994

> <JCHEM_REFRACTIVITY>
77.398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04469

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00210

> <DRUG_GROUPS>
experimental

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

$$$$