Mrv0541 08261312262D          

 16 16  0  0  0  0            999 V2000
    0.5194    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.4395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.9895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -0.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -0.5299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000679

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)(F)OC1=CC2=C(NC(=N)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2OS.ClH/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5;/h1-3H,(H2,12,13);1H

> <INCHI_KEY>
QEAOELIJQRYJJS-UHFFFAOYSA-N

> <FORMULA>
C8H6ClF3N2OS

> <MOLECULAR_WEIGHT>
270.659

> <EXACT_MASS>
269.984145836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972233762540321

> <JCHEM_AVERAGE_POLARIZABILITY>
18.484770660270105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-imine hydrochloride

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.433287562666667

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.555275416991648

> <JCHEM_POLAR_SURFACE_AREA>
45.11

> <JCHEM_REFRACTIVITY>
58.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000679

> <NAME>
Riluzole Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00740

> <DRUG_NAME>
Riluzole

$$$$