129074790
  -OEChem-06202408572D

 59 62  0     1  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
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 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 28  1  0  0  0  0
 19 43  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
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 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129074790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIAAAAADCvhmEYwwIMABACIAiVSUACCAAAlAgAIiAEIZMhKYDLAlZHXIQhghgDYyYcYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[(3S)-1-(4-morpholinobenzoyl)-3-piperidyl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[(3S)-1-[[4-(4-morpholinyl)phenyl]-oxomethyl]-3-piperidinyl]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[(3<I>S</I>)-1-(4-morpholin-4-ylbenzoyl)piperidin-3-yl]-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[(3S)-1-(4-morpholin-4-ylbenzoyl)piperidin-3-yl]-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[(3S)-1-(4-morpholin-4-ylphenyl)carbonylpiperidin-3-yl]-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[(3S)-1-(4-morpholinobenzoyl)-3-piperidyl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClN3O3/c25-17-23(29)28(21-5-2-1-3-6-21)22-7-4-12-27(18-22)24(30)19-8-10-20(11-9-19)26-13-15-31-16-14-26/h1-3,5-6,8-11,22H,4,7,12-18H2/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRAMUVZVDBOPEH-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
441.1819195

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)C2=CC=C(C=C2)N3CCOCC3)N(C4=CC=CC=C4)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](CN(C1)C(=O)C2=CC=C(C=C2)N3CCOCC3)N(C4=CC=CC=C4)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1819195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  20  8
14  21  8
16  22  8
16  23  8
17  25  8
17  26  8
20  29  8
21  30  8
22  25  8
23  26  8
29  31  8
30  31  8
8  6  5

$$$$
