85752610
  -OEChem-10261720083D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.1811   -1.9771   -0.1878 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.4331    1.4185 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.1589    0.2596 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.6792   -0.2681 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.3441   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    2.9161    0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.4301    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -1.2430    0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -0.7091   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.5123   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.7894   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.6937   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.3946   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    1.6211   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -0.8241    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -0.4159    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.7490   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.5279   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    3.6016    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -0.5917    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -2.2235    0.2473 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 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  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  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=NC2=C(S1)C([H])=C(OC(F)(F)F)C([H])=C2O

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

> <INCHI_KEY>
GXFFABIWILZVMT-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2O2S

> <MOLECULAR_WEIGHT>
250.2

> <EXACT_MASS>
250.002383072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.536932852176246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-4-ol

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0963420809999995

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.624244209344166

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.420941989607836

> <JCHEM_PKA_STRONGEST_BASIC>
3.9104105489204857

> <JCHEM_POLAR_SURFACE_AREA>
68.37

> <JCHEM_REFRACTIVITY>
46.35360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(trifluoromethoxy)-1,3-benzothiazol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$