LDT
  Mrv0541 02241213512D          

 24 25  0  0  0  0            999 V2000
   -1.3563    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -4.3024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.8851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -1.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.6476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    2.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08084

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)

> <INCHI_KEY>
JCZUIWYXULSXSW-UHFFFAOYSA-N

> <FORMULA>
C16H12BrF2NO3S

> <MOLECULAR_WEIGHT>
416.237

> <EXACT_MASS>
414.968933002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998180390831113

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34328062675317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.036373418333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.779647651707949

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2979998657573137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940823831221262

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
93.24

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IDD594

$$$$