TOL
  Mrv0541 02231216102D          

 24 25  0  0  0  0            999 V2000
   -2.2716   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.4401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.7421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    0.6868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    1.2099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02383

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

> <INCHI_KEY>
LUBHDINQXIHVLS-UHFFFAOYSA-N

> <FORMULA>
C16H14F3NO3S

> <MOLECULAR_WEIGHT>
357.347

> <EXACT_MASS>
357.064648624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991117120277585

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1076739020193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.3487451069999996

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9489397321430597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8770573332638465

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
87.89240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02383

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03082

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tolrestat

> <SYNONYMS>
Tolrestat

> <INTERNATIONAL_BRANDS>
Alredase

$$$$