85752611
  -OEChem-10261720083D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.7767    1.4456    0.1129 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -0.1982    1.4781 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    0.9032    0.3354 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -1.1957   -0.1420 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.3829   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    2.2876   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -1.1225    0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    0.0733    0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.5149   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.8440   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.9556   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.0046   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -1.7934   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.3618   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.0008    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.0437    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -2.8561   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.1066   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    2.7924   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -0.7594    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053    0.9630    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC2=C(S1)C(O)=C(OC(F)(F)F)C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2O2S/c9-8(10,11)15-4-2-1-3-6(5(4)14)16-7(12)13-3/h1-2,14H,(H2,12,13)

> <INCHI_KEY>
ASRHRBKKDHQFAF-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2O2S

> <MOLECULAR_WEIGHT>
250.2

> <EXACT_MASS>
250.002383072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.46655480911766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-7-ol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.0963420809999995

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.698972936560153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.955880490909553

> <JCHEM_PKA_STRONGEST_BASIC>
5.277283459864755

> <JCHEM_POLAR_SURFACE_AREA>
68.37

> <JCHEM_REFRACTIVITY>
46.353600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$