Mrv1718012101720592D          

 24 25  0  0  0  0            999 V2000
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 14 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
 14 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05943

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCC=C1C(=O)OCC)S(=O)(=O)NC1=C(Cl)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1

> <INCHI_KEY>
LEEIJTHMHDMWLJ-CQSZACIVSA-N

> <FORMULA>
C15H17ClFNO4S

> <MOLECULAR_WEIGHT>
361.81

> <EXACT_MASS>
361.0550851

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37259826693854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.161855595999999

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.642522868915826

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.801222193161353

> <JCHEM_PKA_STRONGEST_BASIC>
-6.910875676263563

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
85.50369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05943

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Resatorvid

> <SYNONYMS>
Resatorvid

$$$$