56923421
  -OEChem-05052422572D

 70 73  0     1  0  0  0  0  0999 V2000
   10.6603    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.0600    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  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 50  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  2  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56923421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OQBAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABUAAAHwQQQAAADCjB2AwywYPAAAKIAiVSUHDCABAhAgAIiJmIZIgIYDLAlbGUIAhglgDIyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(N-[2-(benzenesulfonamido)acetyl]-3-fluoro-anilino)-N-cyclohexyl-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(N-[2-(benzenesulfonamido)-1-oxoethyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(<I>N</I>-[2-(benzenesulfonamido)acetyl]-3-fluoroanilino)-<I>N</I>-cyclohexyl-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(N-[2-(benzenesulfonamido)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-[(3-fluorophenyl)-[2-(phenylsulfonylamino)ethanoyl]amino]-2-(2-methylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(N-[2-(benzenesulfonamido)acetyl]-3-fluoro-anilino)-N-cyclohexyl-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32FN3O4S/c1-21-11-8-9-18-26(21)28(29(35)32-23-13-4-2-5-14-23)33(24-15-10-12-22(30)19-24)27(34)20-31-38(36,37)25-16-6-3-7-17-25/h3,6-12,15-19,23,28,31H,2,4-5,13-14,20H2,1H3,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
LXYJNAPSMZWDGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
537.20975585

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
537.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CNS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CNS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
537.20975585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  16  3
18  19  8
18  22  8
19  24  8
20  27  8
20  28  8
22  26  8
24  29  8
26  29  8
27  30  8
28  31  8
30  32  8
31  32  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$