53488278
  -OEChem-05132405522D

 50 52  0     1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    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  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 28  1  0  0  0  0
  9 10  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 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2AwywYLAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLAkbGUIAhglADIyAcYiAAOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-(4-fluoro-3-methyl-phenyl)-1-(p-tolylsulfonyl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-(4-fluoranyl-3-methyl-phenyl)-1-(4-methylphenyl)sulfonyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-(4-fluoro-3-methyl-phenyl)-1-tosyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23FN2O3S/c1-14-6-9-17(10-7-14)27(25,26)23-12-4-3-5-19(23)20(24)22-16-8-11-18(21)15(2)13-16/h6-11,13,19H,3-5,12H2,1-2H3,(H,22,24)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UMHVRKRHBUSFRN-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
390.14134194

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC(=C(C=C3)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC(=C(C=C3)F)C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.14134194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  25  8
23  26  8
25  26  8
8  13  5

$$$$