11438771
  -OEChem-10051722353D

 36 38  0     0  0  0  0  0  0999 V2000
   -7.4283    1.1136   -1.4382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.1815   -0.4851 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    0.4762    0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.8151    0.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -0.8697    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -0.2901   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.7355    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    0.0607   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.5555    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -1.7169   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    2.8451    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.1599   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -0.4584    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -0.2600   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -0.8783    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.7790   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.2608    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    0.0090    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.2883    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.5125   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619   -1.3791    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819    0.1821   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242   -1.6247    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424   -2.3044    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -2.1392   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.8510   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    2.6088    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.0641   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    3.7567    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.5622   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -0.5421    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.1829   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -1.2824    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734    1.3702   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -2.0262    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -2.4633    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPZWINBEAHDTLA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

> <INCHI_KEY>
UPZWINBEAHDTLA-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3

> <MOLECULAR_WEIGHT>
325.77

> <EXACT_MASS>
325.0782033

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01400773925921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.315207406

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.463171962229627

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
94.98700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl}pyridine

> <JCHEM_VEBER_RULE>
1

$$$$