53465413
  -OEChem-04232422452D

 56 59  0     1  0  0  0  0  0999 V2000
    9.7942   -0.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    3.2694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2453    2.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7306    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8894    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAAABQAAAHwQQQAAADCjh2BYwAYLABAKAAiBCAHDCABAgAAAIiJgIBIgIICKAkRGGIAhmkACIiAeQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]tetrahydropyran-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[2-[(3,3-difluoro-1-pyrrolidinyl)sulfonyl]phenyl]phenyl]methyl]-4-oxanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]oxan-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[[4-[2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]phenyl]methyl]oxan-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]methyl]oxan-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(3,3-difluoropyrrolidino)sulfonylphenyl]benzyl]-tetrahydropyran-4-yl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26F2N2O3S/c23-22(24)11-12-26(16-22)30(27,28)21-4-2-1-3-20(21)18-7-5-17(6-8-18)15-25-19-9-13-29-14-10-19/h1-8,19,25H,9-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
PWVCJYSDCBYYKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
436.16322019

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26F2N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCC1NCC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCC(C4)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCC1NCC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCC(C4)(F)F

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.16322019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  19  8
16  23  8
19  24  8
21  25  8
21  26  8
22  27  8
22  28  8
23  29  8
24  30  8
25  27  8
26  28  8
29  30  8

$$$$