Mrv0541 09031313492D          

 16 17  0  0  0  0            999 V2000
   10.5155   -0.8417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -3.3167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3735   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1272    0.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2667   -1.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6792   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  7  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01185

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(F)=C(C=C1)C(=O)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

> <INCHI_KEY>
XCHRPVARHBCFMJ-UHFFFAOYSA-N

> <FORMULA>
C10H7F2N3O

> <MOLECULAR_WEIGHT>
223.1789

> <EXACT_MASS>
223.055718271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.64389086566254e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.868460610271498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.232212462

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874366561872378

> <JCHEM_PKA_STRONGEST_BASIC>
2.2200549614782057

> <JCHEM_POLAR_SURFACE_AREA>
47.78

> <JCHEM_REFRACTIVITY>
64.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01185

> <NAME>
UK-51,060

> <UNII>
HXI8R9R915

$$$$