JNK
  Mrv0541 02241213482D          

 33 36  0  0  0  0            999 V2000
   -1.4971    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7826   -2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -3.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -3.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7897   -3.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    6.3010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -2.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 16  1  1  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  6  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 33  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08025

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C(=O)NC1=CC(=CC=N1)C1=CC(NC2=CC=C(F)C=C2)=NC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-

> <INCHI_KEY>
ACGBFWCBVIXTPZ-OQIWPSSASA-N

> <FORMULA>
C24H25FN4O2

> <MOLECULAR_WEIGHT>
420.4793

> <EXACT_MASS>
420.196154269

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06537716626182447

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00264849176646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-N-{2'-[(4-fluorophenyl)amino]-[4,4'-bipyridin]-2-yl}-4-methoxycyclohexane-1-carboxamide

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.564289657333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.869242908210364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.002481366512896

> <JCHEM_PKA_STRONGEST_BASIC>
5.846463952164212

> <JCHEM_POLAR_SURFACE_AREA>
76.14

> <JCHEM_REFRACTIVITY>
118.69589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE

$$$$