67246728
  -OEChem-04232409092D

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    5.4641   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    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
    8.0622    3.2500    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
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.7500    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
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.2131    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
    9.2382    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.0600    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
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  2  0  0  0  0
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  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
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  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 16 19  1  0  0  0  0
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 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  2  0  0  0  0
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 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67246728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgQQQAAADSjB3gQ+gZLIEAKoAzV3VHDCgDAxAiAI2Lk4ZJgIYPrA0ZGUIAhglgDIyAcYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(benzenesulfonyl)-6-phenyl-N-[1-(2-pyridyl)ethyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(benzenesulfonyl)-6-phenyl-N-[1-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(benzenesulfonyl)-6-phenyl-<I>N</I>-(1-pyridin-2-ylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(benzenesulfonyl)-6-phenyl-N-(1-pyridin-2-ylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-phenyl-1-(phenylsulfonyl)-N-(1-pyridin-2-ylethyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-besyl-6-phenyl-N-[1-(2-pyridyl)ethyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O3S/c1-19(23-14-8-9-17-26-23)27-25(29)21-15-16-24(20-10-4-2-5-11-20)28(18-21)32(30,31)22-12-6-3-7-13-22/h2-14,17,19,21,24H,15-16,18H2,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PTBLEPBWXLNDBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
449.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=N1)NC(=O)C2CCC(N(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=N1)NC(=O)C2CCC(N(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  16  8
13  17  8
15  21  8
15  22  8
16  19  8
17  20  8
18  24  3
19  23  8
20  23  8
21  26  8
22  27  8
25  29  8
26  28  8
27  28  8
29  30  8
30  32  8
31  32  8
7  25  8
7  31  8
8  13  3
9  14  3

$$$$