46438271
  -OEChem-04192400552D

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    3.0000   -2.2500    0.0000 S   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
    2.1340    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.5864    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
    3.8660    2.2500    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   -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
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    3.0000    1.7500    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
    6.5116    3.6567    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
    3.8660    3.2500    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
    6.6808    2.0476    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
    3.0000    3.7500    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
    2.1340   -3.7500    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
    3.8660    5.2500    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
    4.4030    1.9400    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
    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
    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
    2.4631    3.4400    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
    1.5970   -3.4400    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
    3.8660    5.8700    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  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
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  8 17  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 30  2  0  0  0  0
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 11 33  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46438271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgQQQAAADQjB0gQ8wZPIEAKoADV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAhglgDIyAcUAAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1-(3-pyridylsulfonyl)piperidine-4-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-oxopyrrolidin-1-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-ketopyrrolidino)phenyl]-1-(3-pyridylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O4S/c26-20-8-4-12-25(20)19-7-2-1-6-18(19)23-21(27)16-9-13-24(14-10-16)30(28,29)17-5-3-11-22-15-17/h1-3,5-7,11,15-16H,4,8-10,12-14H2,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WAAICAOZEYABGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
428.15182643

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1)C2=CC=CC=C2NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.15182643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  25  8
16  26  8
19  20  8
19  23  8
20  24  8
23  27  8
24  28  8
25  29  8
27  28  8
29  30  8
9  26  8
9  30  8

$$$$