40195443
  -OEChem-05132417152D

 55 58  0     0  0  0  0  0  0999 V2000
    3.0000   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116    3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    2.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    1.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016    4.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    3.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.8700    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  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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 13  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
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40195443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgQQQAAADQjB0gQ8wZPIEAKoADV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAhglADIyAcUAAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-pyridylsulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-pyridinylsulfonyl)-N-[2-(1-pyrrolidinyl)phenyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-pyridin-3-ylsulfonyl-<I>N</I>-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-pyridin-3-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-pyridin-3-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-pyridylsulfonyl)-N-(2-pyrrolidinophenyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3S/c26-21(23-19-7-1-2-8-20(19)24-12-3-4-13-24)17-9-14-25(15-10-17)29(27,28)18-6-5-11-22-16-18/h1-2,5-8,11,16-17H,3-4,9-10,12-15H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FOYFPCJLTQYLGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
414.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
19  20  8
19  22  8
20  23  8
21  24  8
21  26  8
22  25  8
23  27  8
24  28  8
25  27  8
28  29  8
8  26  8
8  29  8

$$$$