46882986
  -OEChem-04262410102D

 62 65  0     1  0  0  0  0  0999 V2000
   12.1962   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1340    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    4.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    4.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8671   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  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 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIQAAAADgrhmCYxwIPABACIAiVSUACCAAAhBwAIiAEIZoiKIDLBk5GHIAholgLYyCcYicCPgABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-3-(3-morpholino-3-oxo-propyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-3-[3-(4-morpholinyl)-3-oxopropyl]-3-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-3-(3-morpholin-4-yl-3-oxidanylidene-propyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-3-(3-keto-3-morpholino-propyl)-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30ClN3O3/c26-21-7-9-22(10-8-21)27-24(31)29-14-4-12-25(19-29,20-5-2-1-3-6-20)13-11-23(30)28-15-17-32-18-16-28/h1-3,5-10H,4,11-19H2,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RPEDWPSRPWEPAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
455.1975695

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)N3CCOCC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC(=O)N3CCOCC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1975695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
14  17  8
16  20  8
17  21  8
20  24  8
21  24  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  11  3

$$$$