Mrv1909 11201903302D          

 28 30  0  0  0  0            999 V2000
   -1.8481   -1.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -1.4475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282   -2.6929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -2.2487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.0277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1745    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    1.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11765

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2CCCC2)N2C=NC(=C2)C(F)(F)F)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1

> <INCHI_KEY>
GKMLFBRLRVQVJO-ZDUSSCGKSA-N

> <FORMULA>
C18H19F3N4O3

> <MOLECULAR_WEIGHT>
396.3637

> <EXACT_MASS>
396.140925109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56612577980455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanamido]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.8383920667228075

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.827094283785435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5918852679146824

> <JCHEM_PKA_STRONGEST_BASIC>
4.208786912075162

> <JCHEM_POLAR_SURFACE_AREA>
97.11000000000001

> <JCHEM_REFRACTIVITY>
94.85319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11765

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-04991532

$$$$