129051185
  -OEChem-06202408572D

 46 48  0     0  0  0  0  0  0999 V2000
    2.8660    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   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
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    3.7320   -0.5000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    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   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    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
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    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   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   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
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIAAAAADCvBmEQwwIMAAACIAiVSUACCAAAlAgAIiAEIZMhIIDLA1ZHEIQhghgDIyYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzoyl-4-piperidyl)-2-chloro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-benzoyl-4-piperidinyl)-2-chloro-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzoylpiperidin-4-yl)-2-chloro-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzoylpiperidin-4-yl)-2-chloro-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-phenyl-N-[1-(phenylcarbonyl)piperidin-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-benzoyl-4-piperidyl)-2-chloro-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN2O2/c21-15-19(24)23(17-9-5-2-6-10-17)18-11-13-22(14-12-18)20(25)16-7-3-1-4-8-16/h1-10,18H,11-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
YGURPIQSTIMWPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
356.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCl)C(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCl)C(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  15  8
12  16  8
14  18  8
14  19  8
15  20  8
16  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8

$$$$
