5DE
  Mrv0541 02231216452D          

 19 20  0  0  0  0            999 V2000
   -0.4285    1.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    1.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -3.3467    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 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03183

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

> <INCHI_KEY>
FIEYZIRYXYDMSK-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O2

> <MOLECULAR_WEIGHT>
259.3037

> <EXACT_MASS>
259.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001958819526982167

> <JCHEM_AVERAGE_POLARIZABILITY>
28.711834065808887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9213547790000005

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.294649118555332

> <JCHEM_POLAR_SURFACE_AREA>
70.14

> <JCHEM_REFRACTIVITY>
75.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03183

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00243

> <DRUG_GROUPS>
experimental

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

$$$$