Mrv1652310211601552D          

 20 22  0  0  0  0            999 V2000
   -4.2962   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12733

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CN2C=C(CCC#CC3=CC=CC=N3)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2

> <INCHI_KEY>
LZXMUJCJAWVHPZ-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3

> <MOLECULAR_WEIGHT>
265.291

> <EXACT_MASS>
265.101525561

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62202719743367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{6-fluoroimidazo[1,2-a]pyridin-2-yl}but-1-yn-1-yl)pyridine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.9545519076666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.859464799957394

> <JCHEM_PKA_STRONGEST_BASIC>
6.575220306407397

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
73.17020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{6-fluoroimidazo[1,2-a]pyridin-2-yl}but-1-yn-1-yl)pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12733

> <SECONDARY_ACCESSION_NUMBERS>
DB06060

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dipraglurant

> <SYNONYMS>
Dipraglurant

$$$$