PM1
  Mrv0541 02231217212D          

 28 31  0  0  0  0            999 V2000
    1.5287    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    0.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04006

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2

> <INCHI_KEY>
WUGJIPFLBOATGL-UHFFFAOYSA-N

> <FORMULA>
C21H13F2N3O2

> <MOLECULAR_WEIGHT>
377.3436

> <EXACT_MASS>
377.097583085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002127712453057251

> <JCHEM_AVERAGE_POLARIZABILITY>
36.582710833595826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzoyl-6-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-2-amine

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.299192071333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.68958341018862

> <JCHEM_PKA_STRONGEST_BASIC>
4.328837974076409

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
102.41159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04006

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

$$$$