16725330
  -OEChem-04242411102D

 52 54  0     1  0  0  0  0  0999 V2000
    8.0622   -4.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    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
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    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
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    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
    8.0622   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4400    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
    8.3913    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    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
   11.1972   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  5 23  2  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7 31  3  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  2  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16725330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwQQAAAADQDB2AyyAYLAAAqYBiFSEHDiAAAkCBAIiJkIBMgIoDKglRGEIQhglgCIiY8YiMCO0AAAAAAAAACgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-cyano-<I>N</I>-[(3<I>S</I>)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-mesylphenyl)propyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXJGQTIVCHEXQS-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
436.12569187

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(CCNC(=O)C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CCNC(=O)C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.12569187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  13  8
10  14  8
11  15  8
11  16  8
13  18  8
14  19  8
15  20  8
16  21  8
17  18  8
17  19  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  9  5

$$$$