42065155
  -OEChem-05052412102D

 46 48  0     1  0  0  0  0  0999 V2000
    8.0622   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42065155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAACCjB0gQ8wZLIEAKoADV3VHDCgDAxEiAI2Dk4dJgIYPrA0ZGUIAhglADIyAcYiACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2R)-1-(benzenesulfonyl)-2-piperidyl]-N-(3-pyridyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2R)-1-(benzenesulfonyl)-2-piperidinyl]-N-(3-pyridinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>R</I>)-1-(benzenesulfonyl)piperidin-2-yl]-<I>N</I>-pyridin-3-ylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-pyridin-3-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R)-1-(phenylsulfonyl)piperidin-2-yl]-N-pyridin-3-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2R)-1-besyl-2-piperidyl]-N-(3-pyridyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O3S/c22-18(20-15-7-6-11-19-14-15)13-16-8-4-5-12-21(16)25(23,24)17-9-2-1-3-10-17/h1-3,6-7,9-11,14,16H,4-5,8,12-13H2,(H,20,22)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCQIXWRGGMZKNK-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
359.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN([C@H](C1)CC(=O)NC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
14  17  8
16  18  8
17  19  8
18  21  8
19  21  8
20  22  8
20  23  8
22  24  8
24  25  8
7  23  8
7  25  8
8  13  5

$$$$