F10
  Mrv0541 02241213362D          

 23 26  0  0  0  0            999 V2000
    3.0788    0.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -0.2216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    0.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07728

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(C=CC=C1)C1=CC(=CC=N1)C1=CC2=C(CCNC2=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)

> <INCHI_KEY>
XJJYJNMNYDNXNO-UHFFFAOYSA-N

> <FORMULA>
C18H14FN3O

> <MOLECULAR_WEIGHT>
307.3217

> <EXACT_MASS>
307.11209029

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003583273972694422

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32497867860073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.383966135333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.773372956965149

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.697551942036208

> <JCHEM_PKA_STRONGEST_BASIC>
3.55686375615149

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
85.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

$$$$