Mrv2304 08102322342D          

 21 22  0  0  0  0            999 V2000
   -0.9252   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17999

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17999

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acoramidis

> <SYNONYMS>
3-(3-(3,5-dimethyl-1h-pyrazol-4-yl)propoxy)-4-fluorobenzoic acid; Acoramidis

$$$$