7DE
  Mrv0541 02231215512D          

 21 22  0  0  0  0            999 V2000
   -2.4551    3.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    2.9360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1696    2.5235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7407    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.9709    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB01959

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

> <INCHI_KEY>
MSYGAHOHLUJIKV-UHFFFAOYSA-N

> <FORMULA>
C14H15N3O4

> <MOLECULAR_WEIGHT>
289.2866

> <EXACT_MASS>
289.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.855262218554381e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.766947542227147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.690264922333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9472052721390267

> <JCHEM_POLAR_SURFACE_AREA>
87.26

> <JCHEM_REFRACTIVITY>
77.25529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01959

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00309

> <DRUG_GROUPS>
experimental

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

$$$$