FPH
  Mrv0541 02231216022D          

 23 26  0  0  0  0            999 V2000
    0.1282    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -3.2059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02195

> <DATABASE_NAME>
drugbank

> <SMILES>
ON1C2=CC=CN=C2C(=C1C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H

> <INCHI_KEY>
ZSMYZLKEZDYVPI-UHFFFAOYSA-N

> <FORMULA>
C18H12FN3O

> <MOLECULAR_WEIGHT>
305.3058

> <EXACT_MASS>
305.096440226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004294718679285345

> <JCHEM_AVERAGE_POLARIZABILITY>
30.743942919056146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7073620199999997

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.769295779777304

> <JCHEM_PKA_STRONGEST_BASIC>
4.6519827576081525

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
86.0003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02195

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine

$$$$