Mrv2304 09182315302D          

 26 29  0  0  0  0            999 V2000
    3.2789    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545   -0.5176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -1.4243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    0.2167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 17  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  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
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18315

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC=C1CC1=NC(=CN2C=CN=C12)C1=NC(=NN1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H10F4N6/c17-10-4-2-1-3-9(10)7-11-14-21-5-6-26(14)8-12(22-11)13-23-15(25-24-13)16(18,19)20/h1-6,8H,7H2,(H,23,24,25)

> <INCHI_KEY>
GTKNNCQKFKGSHR-UHFFFAOYSA-N

> <FORMULA>
C16H10F4N6

> <MOLECULAR_WEIGHT>
362.292

> <EXACT_MASS>
362.090306998

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0110864937503827

> <JCHEM_AVERAGE_POLARIZABILITY>
31.634936904700666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl}-3-(trifluoromethyl)-1H-1,2,4-triazole

> <JCHEM_LOGP>
3.541072026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567011750507614

> <JCHEM_PKA_STRONGEST_BASIC>
2.6481378386655474

> <JCHEM_POLAR_SURFACE_AREA>
71.75999999999999

> <JCHEM_REFRACTIVITY>
96.53500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl}-5-(trifluoromethyl)-2H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18315

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zagociguat

> <SYNONYMS>
CY6463; Zagociguat

$$$$