11703255
  -OEChem-12101720593D

 40 41  0     1  0  0  0  0  0999 V2000
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    6.2732    0.0867    0.8927 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -1.2094    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.2152    1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.4540   -0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.3606    1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.0998   -0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.5580   -0.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2373    1.7933   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    3.0861   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.7709    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    3.2507   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.9764    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -0.3932    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.0778   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.2339   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.1337   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.6748    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697   -1.1782    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    1.1895    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    0.0335    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -3.7565   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.2761   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.8552   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.7270   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    3.9399   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8489   -0.8720   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.0472   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871   -2.9645    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0914   -2.0696    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0384   -4.7063   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5008   -3.8989   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
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  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 24  1  0  0  0  0
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 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05943

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LEEIJTHMHDMWLJ-CQSZACIVSA-N/SDF?record_type=3d

> <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

$$$$