60621947
  -OEChem-04232413152D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3301    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 N   0  0  0  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
    3.7320   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    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
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    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
    3.7320   -1.5000    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
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    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 13  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 40  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60621947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAADAjB3gQ8gZLIEAKoAzV3VHDCgDAxAiAI2Lk4ZJgIIPLAkZGEIAhglgDIyAcciICOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(1-piperidylsulfonyl)phenyl]methyl]-3-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(1-piperidinylsulfonyl)phenyl]methyl]-3-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-piperidinosulfonylbenzyl)-3-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O3S/c24-20(11-10-18-8-2-3-12-21-18)22-16-17-7-6-9-19(15-17)27(25,26)23-13-4-1-5-14-23/h2-3,6-9,12,15H,1,4-5,10-11,13-14,16H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NXOYJMUWWIKPBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
387.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  14  8
13  15  8
14  16  8
15  18  8
16  19  8
18  19  8
23  24  8
24  25  8
25  27  8
26  27  8
7  23  8
7  26  8

$$$$