TFG
  Mrv0541 02241214122D          

 29 32  0  0  0  0            999 V2000
    8.3367   39.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818   38.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   38.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   39.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   40.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   40.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   41.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   41.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   42.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   42.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   42.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   41.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   40.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   41.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   42.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   42.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   43.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821   42.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4358   42.5608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7684   41.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754   41.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   41.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   42.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6288   42.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493   42.2064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7151   41.2997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5426   42.9407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8946   41.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221   42.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08613

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)(C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

> <INCHI_KEY>
OFBFUNBBOQCNFX-UHFFFAOYSA-N

> <FORMULA>
C19H16F3N3O3S

> <MOLECULAR_WEIGHT>
423.409

> <EXACT_MASS>
423.086446698

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.41592415326587656

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3562412604683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.4854985410464963

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.134465696996788

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.109673890827016

> <JCHEM_PKA_STRONGEST_BASIC>
5.676280274725754

> <JCHEM_POLAR_SURFACE_AREA>
78.59

> <JCHEM_REFRACTIVITY>
99.84310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

$$$$