Mrv1909 09262104002D          

 28 30  0  0  1  0            999 V2000
    0.0915   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    2.6185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    3.0310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.6185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -2.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1789   -2.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4337   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -3.0310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 16 26  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16735

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC(=NC(OC2=CC(=CC=C2)C(=O)N2C[C@@H](O)[C@H](F)C2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

> <INCHI_KEY>
ODGXXYXJORZPHE-ZIAGYGMSSA-N

> <FORMULA>
C18H17F4N3O3

> <MOLECULAR_WEIGHT>
399.346

> <EXACT_MASS>
399.120604071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9857582768083518

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94979679464951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}benzoyl)-4-fluoropyrrolidin-3-ol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9966747176666675

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475441026684917

> <JCHEM_PKA_STRONGEST_BASIC>
8.840218092754533

> <JCHEM_POLAR_SURFACE_AREA>
88.68

> <JCHEM_REFRACTIVITY>
91.66620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16735

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PAT-1251

$$$$