60326222
  -OEChem-05082400552D

 49 51  0     0  0  0  0  0  0999 V2000
    3.7320   -4.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -5.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60326222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAHwQQAAAADByh2Aqyx4LABAqIAiVSUHDCCAAlKhAIiBkGbMgMJjLktZuGOSzk1BHI6YeY3ALOIAAAACAAAABAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(cyclohexoxy)-N-(2-fluoro-5-methylsulfonyl-phenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-cyclohexyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-cyclohexyloxy-<I>N</I>-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-cyclohexyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-cyclohexyloxy-N-(2-fluoranyl-5-methylsulfonyl-phenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(cyclohexoxy)-N-(2-fluoro-5-mesyl-phenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22FNO4S/c1-27(24,25)17-11-12-18(21)19(13-17)22-20(23)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGYPZWBSFAIRDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
391.12535752

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=C(C=C2)OC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=C(C=C2)OC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.12535752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
21  23  8
21  24  8
22  23  8
22  25  8
24  26  8
25  26  8

$$$$