657081
  -OEChem-10051719433D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.9870   -2.3778   -0.0428 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    2.3639    0.0421 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.2240   -0.2156 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    2.5117   -0.1312 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.2211   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    0.9340    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -1.3557    0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.0091    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.1456   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.1764   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    1.2355   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971   -1.0991   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    1.3130   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -0.0897    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -0.3931    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -1.4592    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -0.2482    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.0758    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -2.2245    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -1.4504    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(F)C(F)=C(C(N)=O)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)

> <INCHI_KEY>
JTXPTSGPUNTKSM-UHFFFAOYSA-N

> <FORMULA>
C8H5F4NO2

> <MOLECULAR_WEIGHT>
223.1244

> <EXACT_MASS>
223.025641229

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003224155184756295

> <JCHEM_AVERAGE_POLARIZABILITY>
15.798212012307577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5,6-tetrafluoro-4-methoxybenzamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.23702259

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491443475894732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3949659103807

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
42.4652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$