740
  Mrv0541 02231214582D          

 15 16  0  0  0  0            999 V2000
    6.0031    0.5129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2875

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2

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

> <INCHI_KEY>
FTALBRSUTCGOEG-UHFFFAOYSA-N

> <FORMULA>
C8H5F3N2OS

> <MOLECULAR_WEIGHT>
234.198

> <EXACT_MASS>
234.007468097

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58773356890207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.3999074026666665

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.44059219702281

> <JCHEM_PKA_STRONGEST_BASIC>
4.573084910451721

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
44.3727

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riluzole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2875

> <NAME>
Riluzole

> <CAS>
1744-22-5

> <SYNONYMS>
Fanizan; Laidec; Lizolorol; Lizorolol; Rilustad; Rilutek; Riluzol; Riluzolum; Sclefic; Xie Yi Li; Zolerilis

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Anticonvulsant; Excitatory Amino Acid Antagonist; Neuroprotective Agent; Anesthetic; Metabolite; Synthetic Compound

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