53465559
  -OEChem-05082407082D

 65 68  0     0  0  0  0  0  0999 V2000
    4.5981    3.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 61  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHwQASAAADQDh2A4wAYMAAgKAAiBCAHDCABAgAAAIiBgIBIgIMCKAkRGEYAhkgACIiAeQkMIOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[[2-fluoro-4-[2-(1-piperidylsulfonyl)phenyl]phenyl]methyl]-4-piperidyl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[[2-fluoro-4-[2-(1-piperidinylsulfonyl)phenyl]phenyl]methyl]-4-piperidinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[1-[[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[[2-fluoranyl-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[2-fluoro-4-(2-piperidinosulfonylphenyl)benzyl]-4-piperidyl]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33FN2O3S/c26-24-18-21(8-9-22(24)19-27-15-10-20(11-16-27)12-17-29)23-6-2-3-7-25(23)32(30,31)28-13-4-1-5-14-28/h2-3,6-9,18,20,29H,1,4-5,10-17,19H2

> <PUBCHEM_IUPAC_INCHIKEY>
YZQBVVNWRKCVOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
460.21959225

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CN4CCC(CC4)CCO)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC(=C(C=C3)CN4CCC(CC4)CCO)F

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.21959225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
21  23  8
21  24  8
22  25  8
22  29  8
23  27  8
24  28  8
25  30  8
26  27  8
26  28  8
29  31  8
30  32  8
31  32  8

$$$$