56452372
  -OEChem-05132415232D

 55 58  0     0  0  0  0  0  0999 V2000
    6.1808    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -4.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56452372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHwQQQAAADQjB0gw8wZPIEAKoADV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAhglADIyAcUAAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluoro-6-pyrrolidin-1-yl-phenyl)-1-(3-pyridylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-fluoro-6-(1-pyrrolidinyl)phenyl]-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluoranyl-6-pyrrolidin-1-yl-phenyl)-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluoro-6-pyrrolidino-phenyl)-1-(3-pyridylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25FN4O3S/c22-18-6-3-7-19(25-11-1-2-12-25)20(18)24-21(27)16-8-13-26(14-9-16)30(28,29)17-5-4-10-23-15-17/h3-7,10,15-16H,1-2,8-9,11-14H2,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AWNAZUXKGVBABH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
432.16314001

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

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

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

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.16314001

> <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>
20  21  8
20  23  8
21  24  8
22  25  8
22  27  8
23  26  8
24  28  8
25  29  8
26  28  8
29  30  8
9  27  8
9  30  8

$$$$