71464713
  -OEChem-08102318343D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0969    3.1690    0.2553 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.9704   -0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -1.6935    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.8117   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.0027    0.8815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881    0.2344   -0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.9430   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.5111    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.2533   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.4506    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -0.0780   -0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -0.1879   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -0.7660    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    0.0532   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.8642   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905   -0.3661   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    1.9842    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.4764    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    1.8740    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    0.6437    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -1.7594   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -1.5328    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -1.6081   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.9123    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.8722   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.7884    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.7951   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    0.1639    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.2917    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.4157    3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.8473    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -0.8038   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915    0.1086   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    0.9619   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -1.2442   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7467    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    0.6026    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -2.5636    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17999

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCCOC2=CC(=CC=C2F)C(O)=O)C(C)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
WBFUHHBPNXWNCC-UHFFFAOYSA-N

> <FORMULA>
C15H17FN2O3

> <MOLECULAR_WEIGHT>
292.31

> <EXACT_MASS>
292.122320578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997421968951324

> <JCHEM_AVERAGE_POLARIZABILITY>
29.988704912666094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid

> <JCHEM_LOGP>
2.1373711276381595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.39963335647013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.270823557315277

> <JCHEM_PKA_STRONGEST_BASIC>
3.6666181785831657

> <JCHEM_POLAR_SURFACE_AREA>
75.21000000000001

> <JCHEM_REFRACTIVITY>
77.391

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$