55F
  Mrv0541 02241213142D          

 27 30  0  0  0  0            999 V2000
   -3.4085    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -3.1235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 22 25  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)

> <INCHI_KEY>
TYPILNNEZPSNTI-UHFFFAOYSA-N

> <FORMULA>
C19H15FN6O

> <MOLECULAR_WEIGHT>
362.3604

> <EXACT_MASS>
362.129137337

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011695443055210867

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09283508042036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.1451208966666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.852534327568494

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93958548321154

> <JCHEM_PKA_STRONGEST_BASIC>
1.6738922777428065

> <JCHEM_POLAR_SURFACE_AREA>
96.44999999999999

> <JCHEM_REFRACTIVITY>
96.79839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide

$$$$