Mrv1718010261720082D          

 20 21  0  0  0  0            999 V2000
   -1.8659    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    0.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01737

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01737

> <NAME>
4-OH-riluzole

$$$$